data_5237 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C, and 15N resonances of Type II R67 Dihydrofolate Reductase ; _BMRB_accession_number 5237 _BMRB_flat_file_name bmr5237.str _Entry_type original _Submission_date 2001-12-18 _Accession_date 2001-12-18 _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 Pitcher Wayne H. III 2 DeRose Eugene F. . 3 Mueller Geoffrey A. . 4 Howell Elizabeth E. . 5 London Robert E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 161 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-08 original author . stop_ _Original_release_date 2003-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR studies of the interaction of a type II dihydrofolate reductase with pyridine nucleotides reveal unexpected phosphatase and reductase activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14503865 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pitcher Wayne H. III 2 DeRose Eugene F. . 3 Mueller Geoffrey A. . 4 Howell Elizabeth E. . 5 London Robert E. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11150 _Page_last 11160 _Year 2003 _Details . loop_ _Keyword assignment 'R67 dihydrofolate reductase' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):277-93. ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ save_ref-2 _Saveframe_category citation _Citation_full ; Johnson, B. A. and Blevins, R. A. (1994) J. Biomol. NMR, 4, 603-614. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_R67_DHFR _Saveframe_category molecular_system _Mol_system_name 'Type II R67 Dihydrofolate Reductase' _Abbreviation_common 'R67 DHFR' _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label 'R67 DHFR subunit A' $R67 'R67 DHFR subunit B' $R67 'R67 DHFR subunit C' $R67 'R67 DHFR subunit D' $R67 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'R67 DHFR subunit A' 1 'R67 DHFR subunit B' 1 'R67 DHFR subunit C' 1 'R67 DHFR subunit D' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_R67 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dihydrofolate reductase' _Abbreviation_common DHFR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; MERSSNEVSNPVAGNFVFPS NATFGMGDRVRKKSGAAWQG QIVGWYCTNLTPEGYAVESE AHPGSVQIYPVAALERIN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ARG 4 SER 5 SER 6 ASN 7 GLU 8 VAL 9 SER 10 ASN 11 PRO 12 VAL 13 ALA 14 GLY 15 ASN 16 PHE 17 VAL 18 PHE 19 PRO 20 SER 21 ASN 22 ALA 23 THR 24 PHE 25 GLY 26 MET 27 GLY 28 ASP 29 ARG 30 VAL 31 ARG 32 LYS 33 LYS 34 SER 35 GLY 36 ALA 37 ALA 38 TRP 39 GLN 40 GLY 41 GLN 42 ILE 43 VAL 44 GLY 45 TRP 46 TYR 47 CYS 48 THR 49 ASN 50 LEU 51 THR 52 PRO 53 GLU 54 GLY 55 TYR 56 ALA 57 VAL 58 GLU 59 SER 60 GLU 61 ALA 62 HIS 63 PRO 64 GLY 65 SER 66 VAL 67 GLN 68 ILE 69 TYR 70 PRO 71 VAL 72 ALA 73 ALA 74 LEU 75 GLU 76 ARG 77 ILE 78 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1VIE "Structure Of Dihydrofolate Reductase" 79.49 62 100.00 100.00 1.06e-37 PDB 1VIF "Structure Of Dihydrofolate Reductase" 79.49 62 100.00 100.00 1.06e-37 PDB 2GQV "High-Resolution Structure Of A Plasmid-Encoded Dihydrofolate Reductase: Pentagonal Network Of Water Molecules In The D2-Symmetr" 79.49 62 100.00 100.00 1.06e-37 PDB 2P4T "Structure Of The Q67h Mutant Of R67 Dihydrofolate Reductase- Nadp+ Complex Reveals A Novel Cofactor Binding Mode" 79.49 62 98.39 98.39 5.43e-37 PDB 2RH2 "High Resolution Dhfr R-67" 79.49 62 100.00 100.00 1.06e-37 PDB 2RK1 "Dhfr R67 Complexed With Nadp And Dihydrofolate" 79.49 62 100.00 100.00 1.06e-37 PDB 2RK2 "Dhfr R-67 Complexed With Nadp" 79.49 62 100.00 100.00 1.06e-37 PDB 3SFM "Novel Crystallization Conditions For Tandem Variant R67 Dhfr Yields Wild-Type Crystal Structure" 79.49 62 98.39 100.00 3.15e-37 EMBL CAI56200 "dihydrofolate reductase [Bordetella bronchiseptica]" 100.00 97 100.00 100.00 9.81e-50 EMBL CAQ52800 "DHFR2 protein [Pseudomonas aeruginosa]" 100.00 97 98.72 100.00 4.41e-49 EMBL CAT00055 "dihydrofolate reductase [Aeromonas sobria]" 100.00 78 100.00 100.00 9.80e-50 GB AAA26083 "dihydrofolate-reductase [Plasmid R67]" 100.00 78 100.00 100.00 9.80e-50 GB AAA72259 "dihydrofolate reductase [synthetic construct]" 97.44 98 100.00 100.00 6.82e-48 GB AAA82255 "dihydrofolate reductase [Escherichia coli]" 100.00 78 100.00 100.00 9.80e-50 GB AAN41433 "dihydrofolate reductase [uncultured bacterium]" 100.00 97 100.00 100.00 9.81e-50 GB AAY33960 "dihydrofolate reductase [Escherichia coli]" 100.00 97 100.00 100.00 9.81e-50 REF WP_000442373 "MULTISPECIES: dihydrofolate reductase [Enterobacteriaceae]" 100.00 78 100.00 100.00 9.80e-50 REF WP_032490450 "MULTISPECIES: dihydrofolate reductase [Proteobacteria]" 100.00 97 100.00 100.00 9.81e-50 REF YP_009077699 "dihydrofolate reductase [uncultured bacterium]" 100.00 97 100.00 100.00 9.81e-50 REF YP_009080011 "dihydrofolate reductase [Escherichia coli]" 100.00 97 100.00 100.00 9.81e-50 REF YP_009080016 "dihydrofolate reductase [Klebsiella pneumoniae]" 100.00 97 100.00 100.00 9.81e-50 SP P00383 "RecName: Full=Dihydrofolate reductase type 2; AltName: Full=Dihydrofolate reductase type II [Escherichia coli]" 100.00 78 100.00 100.00 9.80e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $R67 'E. coli' 562 Eubacteria . Escherichia coli 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 $R67 'recombinant technology' . . . . . 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 $R67 0.7 mM '[U-13C; U-15N]' 'sodium azide' 6.0 mM . 'sodium phosphate' 25 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data processing' stop_ _Details . _Citation_label $ref-1 save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task 'data analysis' stop_ _Details . _Citation_label $ref-2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_CT-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT-HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_15N-edited_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _Sample_label $sample_1 save_ save_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 na temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 external direct cylindrical external parallel 1.00000000 water C 13 protons ppm 34.996 external indirect cylindrical external parallel 0.25150000 water N 15 protons ppm 120.002 external indirect cylindrical external parallel 0.10140000 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C CT-HSQC' HNCACB CBCA(CO)NH '15N-edited TOCSY-HSQC' C(CO)NH H(CCO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'R67 DHFR subunit A' _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 . 19 PRO CA C 63.062 0.06 1 2 . 19 PRO HA H 4.222 0.02 1 3 . 19 PRO CB C 32.730 0.06 1 4 . 19 PRO HB3 H 2.035 0.02 1 5 . 19 PRO HB2 H 2.035 0.02 1 6 . 19 PRO CG C 26.910 0.06 1 7 . 19 PRO HG3 H 1.463 0.02 1 8 . 19 PRO HG2 H 1.463 0.02 1 9 . 19 PRO CD C 49.703 0.06 1 10 . 19 PRO HD3 H 2.647 0.02 1 11 . 19 PRO HD2 H 2.647 0.02 1 12 . 20 SER N N 116.980 0.04 1 13 . 20 SER H H 8.431 0.02 1 14 . 20 SER CA C 60.107 0.06 1 15 . 20 SER HA H 4.202 0.02 1 16 . 20 SER CB C 63.052 0.06 1 17 . 20 SER HB3 H 4.145 0.02 1 18 . 20 SER HB2 H 4.145 0.02 1 19 . 21 ASN N N 118.530 0.04 1 20 . 21 ASN H H 8.211 0.02 1 21 . 21 ASN CA C 52.446 0.06 1 22 . 21 ASN HA H 4.679 0.02 1 23 . 21 ASN CB C 37.377 0.06 1 24 . 21 ASN HB3 H 2.732 0.02 1 25 . 21 ASN HB2 H 2.732 0.02 1 26 . 22 ALA N N 123.895 0.04 1 27 . 22 ALA H H 7.620 0.02 1 28 . 22 ALA CA C 52.966 0.06 1 29 . 22 ALA HA H 4.026 0.02 1 30 . 22 ALA CB C 19.676 0.06 1 31 . 22 ALA HB H 1.725 0.02 1 32 . 23 THR N N 118.972 0.04 1 33 . 23 THR H H 8.354 0.02 1 34 . 23 THR CA C 66.366 0.06 1 35 . 23 THR HA H 3.632 0.02 1 36 . 23 THR CB C 69.297 0.06 1 37 . 23 THR HB H 4.182 0.02 1 38 . 23 THR CG2 C 20.094 0.06 1 39 . 23 THR HG2 H 0.283 0.02 1 40 . 24 PHE N N 116.056 0.04 1 41 . 24 PHE H H 7.525 0.02 1 42 . 24 PHE CA C 54.475 0.06 1 43 . 24 PHE HA H 5.072 0.02 1 44 . 24 PHE CB C 42.669 0.06 1 45 . 24 PHE HB3 H 3.162 0.02 2 46 . 24 PHE HB2 H 1.844 0.02 2 47 . 24 PHE HD1 H 6.547 0.02 1 48 . 24 PHE HE1 H 6.998 0.02 1 49 . 24 PHE HE2 H 6.998 0.02 1 50 . 24 PHE HD2 H 6.547 0.02 1 51 . 25 GLY N N 106.523 0.04 1 52 . 25 GLY H H 8.767 0.02 1 53 . 25 GLY CA C 43.193 0.06 1 54 . 25 GLY HA3 H 4.470 0.02 2 55 . 25 GLY HA2 H 3.575 0.02 2 56 . 26 MET N N 117.697 0.04 1 57 . 26 MET H H 8.097 0.02 1 58 . 26 MET CA C 56.091 0.06 1 59 . 26 MET HA H 4.178 0.02 1 60 . 26 MET CB C 32.115 0.06 1 61 . 26 MET HB3 H 2.019 0.02 1 62 . 26 MET HB2 H 2.019 0.02 1 63 . 26 MET CG C 32.042 0.06 1 64 . 26 MET HG3 H 2.527 0.02 2 65 . 26 MET HG2 H 2.551 0.02 2 66 . 27 GLY N N 113.634 0.04 1 67 . 27 GLY H H 9.130 0.02 1 68 . 27 GLY CA C 44.861 0.06 1 69 . 27 GLY HA3 H 4.506 0.02 2 70 . 27 GLY HA2 H 3.731 0.02 2 71 . 28 ASP N N 121.954 0.04 1 72 . 28 ASP H H 7.917 0.02 1 73 . 28 ASP CA C 55.524 0.06 1 74 . 28 ASP HA H 4.499 0.02 1 75 . 28 ASP CB C 40.771 0.06 1 76 . 28 ASP HB3 H 2.361 0.02 2 77 . 28 ASP HB2 H 2.869 0.02 2 78 . 29 ARG N N 122.573 0.04 1 79 . 29 ARG H H 8.525 0.02 1 80 . 29 ARG CA C 55.687 0.06 1 81 . 29 ARG HA H 4.883 0.02 1 82 . 29 ARG CB C 31.070 0.06 1 83 . 29 ARG HB3 H 1.743 0.02 1 84 . 29 ARG HB2 H 1.743 0.02 1 85 . 29 ARG CG C 27.766 0.06 1 86 . 29 ARG HG3 H 1.442 0.02 1 87 . 29 ARG HG2 H 1.442 0.02 1 88 . 29 ARG CD C 43.240 0.06 1 89 . 29 ARG HD3 H 3.180 0.02 1 90 . 29 ARG HD2 H 3.180 0.02 1 91 . 29 ARG NE N 84.754 0.04 1 92 . 29 ARG HE H 7.947 0.02 1 93 . 30 VAL N N 116.418 0.04 1 94 . 30 VAL H H 8.870 0.02 1 95 . 30 VAL CA C 58.430 0.06 1 96 . 30 VAL HA H 5.231 0.02 1 97 . 30 VAL CB C 37.397 0.06 1 98 . 30 VAL HB H 1.635 0.02 1 99 . 30 VAL CG2 C 20.398 0.06 2 100 . 30 VAL HG2 H -0.139 0.02 4 101 . 30 VAL CG1 C 19.434 0.06 2 102 . 30 VAL HG1 H 0.479 0.02 4 103 . 31 ARG N N 114.055 0.04 1 104 . 31 ARG H H 8.906 0.02 1 105 . 31 ARG CA C 53.035 0.06 1 106 . 31 ARG HA H 5.420 0.02 1 107 . 31 ARG CB C 34.972 0.06 1 108 . 31 ARG CG C 26.059 0.06 1 109 . 31 ARG CD C 43.824 0.06 1 110 . 31 ARG HD3 H 3.078 0.02 1 111 . 31 ARG HD2 H 3.078 0.02 1 112 . 31 ARG NE N 85.797 0.04 1 113 . 31 ARG HE H 7.768 0.02 1 114 . 32 LYS N N 120.467 0.04 1 115 . 32 LYS H H 8.158 0.02 1 116 . 32 LYS CA C 56.076 0.06 1 117 . 32 LYS HA H 4.608 0.02 1 118 . 32 LYS CB C 34.139 0.06 1 119 . 32 LYS HB3 H 1.584 0.02 1 120 . 32 LYS HB2 H 1.584 0.02 1 121 . 32 LYS CG C 26.601 0.06 1 122 . 32 LYS HG3 H 0.982 0.02 1 123 . 32 LYS HG2 H 0.982 0.02 1 124 . 32 LYS HD3 H 1.638 0.02 1 125 . 32 LYS HD2 H 1.638 0.02 1 126 . 32 LYS CE C 43.599 0.06 1 127 . 32 LYS HE3 H 2.876 0.02 1 128 . 32 LYS HE2 H 2.876 0.02 1 129 . 33 LYS N N 122.939 0.04 1 130 . 33 LYS H H 8.155 0.02 1 131 . 33 LYS CA C 58.882 0.06 1 132 . 33 LYS HA H 3.932 0.02 1 133 . 33 LYS CB C 34.564 0.06 1 134 . 33 LYS HB3 H 1.714 0.02 1 135 . 33 LYS HB2 H 1.714 0.02 1 136 . 33 LYS CG C 25.603 0.06 1 137 . 33 LYS HG3 H 1.230 0.02 1 138 . 33 LYS HG2 H 1.230 0.02 1 139 . 33 LYS CD C 29.597 0.06 1 140 . 33 LYS HD3 H 1.706 0.02 1 141 . 33 LYS HD2 H 1.706 0.02 1 142 . 33 LYS CE C 41.935 0.06 1 143 . 33 LYS HE3 H 3.001 0.02 1 144 . 33 LYS HE2 H 3.001 0.02 1 145 . 34 SER N N 111.126 0.04 1 146 . 34 SER H H 8.060 0.02 1 147 . 34 SER CA C 57.470 0.06 1 148 . 34 SER HA H 4.602 0.02 1 149 . 34 SER CB C 65.214 0.06 1 150 . 34 SER HB3 H 3.777 0.02 1 151 . 34 SER HB2 H 3.777 0.02 1 152 . 35 GLY N N 106.247 0.04 1 153 . 35 GLY H H 8.401 0.02 1 154 . 35 GLY CA C 44.712 0.06 1 155 . 35 GLY HA3 H 3.766 0.02 2 156 . 35 GLY HA2 H 3.584 0.02 2 157 . 36 ALA N N 128.729 0.04 1 158 . 36 ALA H H 8.815 0.02 1 159 . 36 ALA CA C 53.892 0.06 1 160 . 36 ALA HA H 4.307 0.02 1 161 . 36 ALA CB C 18.993 0.06 1 162 . 36 ALA HB H 1.502 0.02 1 163 . 37 ALA N N 116.681 0.04 1 164 . 37 ALA H H 7.882 0.02 1 165 . 37 ALA CA C 52.203 0.06 1 166 . 37 ALA HA H 4.128 0.02 1 167 . 37 ALA CB C 20.905 0.06 1 168 . 37 ALA HB H 0.359 0.02 1 169 . 38 TRP N N 117.543 0.04 1 170 . 38 TRP H H 8.171 0.02 1 171 . 38 TRP CA C 59.474 0.06 1 172 . 38 TRP HA H 3.220 0.02 1 173 . 38 TRP CB C 32.468 0.06 1 174 . 38 TRP HB3 H 2.096 0.02 1 175 . 38 TRP HB2 H 2.096 0.02 1 176 . 38 TRP HD1 H 7.865 0.02 1 177 . 38 TRP NE1 N 123.818 0.04 1 178 . 38 TRP HE1 H 8.973 0.02 2 179 . 38 TRP HZ2 H 7.521 0.02 4 180 . 38 TRP HH2 H 6.281 0.02 1 181 . 38 TRP HZ3 H 6.086 0.02 4 182 . 39 GLN N N 122.339 0.04 1 183 . 39 GLN H H 5.407 0.02 1 184 . 39 GLN CA C 54.983 0.06 1 185 . 39 GLN HA H 5.081 0.02 1 186 . 39 GLN CB C 33.183 0.06 1 187 . 39 GLN HB2 H 1.864 0.02 2 188 . 39 GLN HG2 H 2.126 0.02 2 189 . 40 GLY N N 111.318 0.04 1 190 . 40 GLY H H 8.556 0.02 1 191 . 40 GLY CA C 45.868 0.06 1 192 . 40 GLY HA3 H 5.177 0.02 2 193 . 40 GLY HA2 H 3.765 0.02 2 194 . 41 GLN N N 118.635 0.04 1 195 . 41 GLN H H 8.108 0.02 1 196 . 41 GLN CA C 53.930 0.06 1 197 . 41 GLN HA H 5.414 0.02 1 198 . 41 GLN CB C 32.647 0.06 1 199 . 41 GLN HB3 H 2.024 0.02 2 200 . 41 GLN HB2 H 1.820 0.02 2 201 . 41 GLN CG C 34.782 0.06 1 202 . 41 GLN HG2 H 2.282 0.02 2 203 . 41 GLN NE2 N 110.618 0.04 1 204 . 41 GLN HE21 H 6.705 0.02 2 205 . 41 GLN HE22 H 7.634 0.02 2 206 . 42 ILE N N 123.019 0.04 1 207 . 42 ILE H H 8.946 0.02 1 208 . 42 ILE CA C 60.369 0.06 1 209 . 42 ILE CB C 36.082 0.06 1 210 . 42 ILE HB H 1.409 0.02 1 211 . 42 ILE CG1 C 18.357 0.06 2 212 . 42 ILE HG13 H 2.462 0.02 1 213 . 42 ILE HG12 H 2.462 0.02 9 214 . 42 ILE CD1 C 11.654 0.06 1 215 . 42 ILE HD1 H 0.479 0.02 1 216 . 42 ILE CG2 C 18.612 0.06 2 217 . 43 VAL N N 121.107 0.04 1 218 . 43 VAL H H 9.135 0.02 1 219 . 43 VAL CA C 61.316 0.06 1 220 . 43 VAL HA H 4.951 0.02 1 221 . 43 VAL CB C 32.423 0.06 1 222 . 43 VAL HB H 3.319 0.02 1 223 . 43 VAL CG2 C 21.351 0.06 2 224 . 43 VAL HG2 H 1.222 0.02 1 225 . 43 VAL CG1 C 21.636 0.06 2 226 . 43 VAL HG1 H 1.222 0.02 4 227 . 44 GLY N N 107.738 0.04 1 228 . 44 GLY H H 7.793 0.02 1 229 . 44 GLY CA C 46.075 0.06 1 230 . 44 GLY HA2 H 3.654 0.02 2 231 . 45 TRP N N 119.497 0.04 1 232 . 45 TRP H H 7.970 0.02 1 233 . 45 TRP CA C 55.200 0.06 1 234 . 45 TRP HA H 5.279 0.02 1 235 . 45 TRP CB C 32.706 0.06 1 236 . 45 TRP HB3 H 2.852 0.02 2 237 . 45 TRP HB2 H 2.538 0.02 2 238 . 45 TRP NE1 N 127.653 0.04 1 239 . 45 TRP HE1 H 9.696 0.02 2 240 . 45 TRP HZ2 H 6.573 0.02 4 241 . 45 TRP HH2 H 6.745 0.02 1 242 . 46 TYR N N 117.034 0.04 1 243 . 46 TYR H H 7.719 0.02 1 244 . 46 TYR CA C 56.879 0.06 1 245 . 46 TYR HA H 4.836 0.02 1 246 . 46 TYR CB C 40.337 0.06 1 247 . 46 TYR HD1 H 7.274 0.02 1 248 . 46 TYR HE1 H 6.273 0.02 1 249 . 46 TYR HE2 H 6.273 0.02 1 250 . 46 TYR HD2 H 7.274 0.02 1 251 . 47 CYS N N 116.966 0.04 1 252 . 47 CYS H H 8.133 0.02 1 253 . 47 CYS CA C 56.648 0.06 1 254 . 47 CYS HA H 4.308 0.02 1 255 . 47 CYS CB C 29.854 0.06 1 256 . 47 CYS HB3 H 2.942 0.02 2 257 . 47 CYS HB2 H 2.692 0.02 2 258 . 48 THR N N 118.428 0.04 1 259 . 48 THR H H 8.600 0.02 1 260 . 48 THR CA C 58.401 0.06 1 261 . 48 THR HA H 4.685 0.02 1 262 . 48 THR CB C 73.104 0.06 1 263 . 48 THR HB H 4.508 0.02 1 264 . 48 THR CG2 C 22.706 0.06 1 265 . 48 THR HG2 H 1.162 0.02 1 266 . 49 ASN N N 119.462 0.04 1 267 . 49 ASN H H 9.332 0.02 1 268 . 49 ASN CA C 55.904 0.06 1 269 . 49 ASN HA H 4.345 0.02 1 270 . 49 ASN CB C 38.211 0.06 1 271 . 49 ASN HB3 H 2.923 0.02 2 272 . 49 ASN HB2 H 2.805 0.02 2 273 . 49 ASN ND2 N 113.072 0.04 1 274 . 49 ASN HD21 H 6.930 0.02 2 275 . 49 ASN HD22 H 7.654 0.02 2 276 . 50 LEU N N 119.098 0.04 1 277 . 50 LEU H H 8.214 0.02 1 278 . 50 LEU CA C 56.912 0.06 1 279 . 50 LEU HA H 4.227 0.02 1 280 . 50 LEU CB C 42.660 0.06 1 281 . 50 LEU HB3 H 1.665 0.02 2 282 . 50 LEU HB2 H 1.788 0.02 2 283 . 50 LEU CG C 26.174 0.06 1 284 . 50 LEU HG H 1.811 0.02 1 285 . 50 LEU CD1 C 23.539 0.06 2 286 . 50 LEU HD1 H 0.874 0.02 4 287 . 51 THR N N 116.560 0.04 1 288 . 51 THR H H 8.098 0.02 1 289 . 51 THR CA C 58.938 0.06 1 290 . 51 THR HA H 4.492 0.02 1 291 . 51 THR CB C 70.648 0.06 1 292 . 52 PRO CA C 64.033 0.06 1 293 . 52 PRO HA H 4.711 0.02 1 294 . 52 PRO CB C 32.099 0.06 1 295 . 52 PRO HB3 H 2.408 0.02 1 296 . 52 PRO HB2 H 2.408 0.02 1 297 . 52 PRO CG C 27.196 0.06 1 298 . 52 PRO HG3 H 2.019 0.02 1 299 . 52 PRO HG2 H 2.019 0.02 1 300 . 52 PRO CD C 50.233 0.06 1 301 . 52 PRO HD3 H 3.723 0.02 1 302 . 52 PRO HD2 H 3.723 0.02 1 303 . 53 GLU N N 115.794 0.04 1 304 . 53 GLU H H 7.564 0.02 1 305 . 53 GLU CA C 55.275 0.06 1 306 . 53 GLU HA H 4.237 0.02 1 307 . 53 GLU CB C 31.619 0.06 1 308 . 53 GLU HB3 H 2.050 0.02 1 309 . 53 GLU HB2 H 2.050 0.02 1 310 . 53 GLU CG C 35.423 0.06 1 311 . 53 GLU HG3 H 2.293 0.02 1 312 . 53 GLU HG2 H 2.293 0.02 1 313 . 54 GLY N N 117.922 0.04 1 314 . 54 GLY H H 7.670 0.02 1 315 . 54 GLY CA C 43.895 0.06 1 316 . 54 GLY HA3 H 2.113 0.02 2 317 . 54 GLY HA2 H 2.137 0.02 2 318 . 55 TYR N N 115.080 0.04 1 319 . 55 TYR H H 8.920 0.02 1 320 . 55 TYR CA C 57.614 0.06 1 321 . 55 TYR HA H 5.227 0.02 1 322 . 55 TYR CB C 43.766 0.06 1 323 . 55 TYR HB3 H 3.207 0.02 2 324 . 55 TYR HB2 H 2.323 0.02 2 325 . 55 TYR HD1 H 6.862 0.02 1 326 . 55 TYR HD2 H 6.862 0.02 1 327 . 56 ALA N N 122.196 0.04 1 328 . 56 ALA H H 7.711 0.02 1 329 . 56 ALA CA C 49.459 0.06 1 330 . 56 ALA HA H 4.704 0.02 1 331 . 56 ALA CB C 19.035 0.06 1 332 . 56 ALA HB H 0.652 0.02 1 333 . 57 VAL N N 123.800 0.04 1 334 . 57 VAL H H 9.162 0.02 1 335 . 57 VAL CA C 60.556 0.06 1 336 . 57 VAL HA H 4.941 0.02 1 337 . 57 VAL CB C 34.829 0.06 1 338 . 57 VAL HB H 2.111 0.02 1 339 . 57 VAL CG1 C 21.382 0.06 2 340 . 57 VAL HG1 H 0.757 0.02 4 341 . 58 GLU N N 134.223 0.04 1 342 . 58 GLU H H 9.365 0.02 1 343 . 58 GLU CA C 54.461 0.06 1 344 . 58 GLU HA H 5.190 0.02 1 345 . 58 GLU CB C 32.102 0.06 1 346 . 58 GLU HB3 H 2.127 0.02 1 347 . 58 GLU HB2 H 2.127 0.02 1 348 . 58 GLU CG C 35.427 0.06 1 349 . 58 GLU HG3 H 2.583 0.02 2 350 . 58 GLU HG2 H 2.584 0.02 2 351 . 59 SER N N 122.028 0.04 1 352 . 59 SER H H 8.604 0.02 1 353 . 59 SER CA C 58.401 0.06 1 354 . 59 SER CB C 62.143 0.06 1 355 . 59 SER HB3 H 3.818 0.02 1 356 . 59 SER HB2 H 3.818 0.02 1 357 . 60 GLU N N 123.660 0.04 1 358 . 60 GLU H H 8.553 0.02 1 359 . 60 GLU CA C 56.320 0.06 1 360 . 60 GLU HA H 4.368 0.02 1 361 . 60 GLU CB C 29.369 0.06 1 362 . 60 GLU HB3 H 2.102 0.02 2 363 . 60 GLU HB2 H 2.000 0.02 2 364 . 60 GLU CG C 34.193 0.06 1 365 . 61 ALA N N 123.791 0.04 1 366 . 61 ALA H H 8.069 0.02 1 367 . 61 ALA CA C 51.726 0.06 1 368 . 61 ALA HA H 4.469 0.02 1 369 . 61 ALA CB C 20.072 0.06 1 370 . 61 ALA HB H 1.485 0.02 1 371 . 62 HIS N N 117.561 0.04 1 372 . 62 HIS H H 7.841 0.02 1 373 . 62 HIS CA C 50.623 0.06 1 374 . 62 HIS HA H 5.013 0.02 1 375 . 62 HIS CB C 29.248 0.06 1 376 . 62 HIS HB3 H 3.149 0.02 1 377 . 62 HIS HB2 H 3.149 0.02 1 378 . 62 HIS NE2 N 166.880 0.04 1 379 . 62 HIS HE2 H 11.800 0.02 4 380 . 62 HIS HE1 H 7.951 0.02 4 381 . 62 HIS ND1 N 219.418 0.04 1 382 . 62 HIS HD1 H 6.866 0.02 4 383 . 63 PRO CA C 64.707 0.06 1 384 . 63 PRO HA H 4.387 0.02 1 385 . 63 PRO CB C 32.134 0.06 1 386 . 63 PRO HB3 H 1.935 0.02 1 387 . 63 PRO HB2 H 1.935 0.02 1 388 . 63 PRO CG C 27.502 0.06 1 389 . 63 PRO HG3 H 1.914 0.02 1 390 . 63 PRO HG2 H 1.914 0.02 1 391 . 63 PRO CD C 50.240 0.06 1 392 . 63 PRO HD3 H 3.492 0.02 1 393 . 63 PRO HD2 H 3.492 0.02 1 394 . 64 GLY N N 115.827 0.04 1 395 . 64 GLY H H 10.618 0.02 1 396 . 64 GLY CA C 45.232 0.06 1 397 . 64 GLY HA3 H 3.776 0.02 2 398 . 64 GLY HA2 H 4.352 0.02 2 399 . 65 SER N N 120.645 0.04 1 400 . 65 SER H H 8.832 0.02 1 401 . 65 SER CA C 60.649 0.06 1 402 . 65 SER HA H 4.586 0.02 1 403 . 65 SER CB C 63.646 0.06 1 404 . 66 VAL N N 127.545 0.04 1 405 . 66 VAL H H 8.230 0.02 1 406 . 66 VAL CA C 60.369 0.06 1 407 . 66 VAL HA H 4.890 0.02 1 408 . 66 VAL CB C 34.379 0.06 1 409 . 66 VAL HB H 1.411 0.02 1 410 . 66 VAL CG2 C 22.857 0.06 2 411 . 66 VAL HG2 H 0.773 0.02 4 412 . 66 VAL CG1 C 22.885 0.06 2 413 . 66 VAL HG1 H 0.114 0.02 4 414 . 67 GLN N N 123.920 0.04 1 415 . 67 GLN H H 7.870 0.02 1 416 . 67 GLN CA C 53.852 0.06 1 417 . 67 GLN HA H 5.466 0.02 1 418 . 67 GLN CB C 32.715 0.06 1 419 . 67 GLN HB3 H 2.102 0.02 2 420 . 67 GLN HB2 H 1.100 0.02 2 421 . 67 GLN CG C 34.611 0.06 1 422 . 67 GLN HG3 H 2.331 0.02 1 423 . 67 GLN HG2 H 2.331 0.02 1 424 . 68 ILE N N 113.418 0.04 1 425 . 68 ILE H H 7.213 0.02 1 426 . 68 ILE CA C 57.328 0.06 1 427 . 68 ILE HA H 5.128 0.02 1 428 . 68 ILE CB C 38.191 0.06 1 429 . 68 ILE HB H 1.392 0.02 1 430 . 68 ILE CD1 C 12.869 0.06 1 431 . 68 ILE HD1 H -0.322 0.02 1 432 . 68 ILE CG2 C 17.650 0.06 2 433 . 68 ILE HG2 H -0.068 0.02 4 434 . 69 TYR N N 117.859 0.04 1 435 . 69 TYR H H 8.885 0.02 1 436 . 69 TYR CA C 56.255 0.06 1 437 . 69 TYR HA H 4.978 0.02 1 438 . 69 TYR CB C 44.093 0.06 1 439 . 69 TYR HB3 H 3.111 0.02 2 440 . 69 TYR HB2 H 2.157 0.02 2 441 . 69 TYR HE1 H 6.432 0.02 1 442 . 69 TYR HE2 H 6.432 0.02 1 443 . 70 PRO CA C 61.631 0.06 1 444 . 70 PRO HA H 3.712 0.02 1 445 . 70 PRO CB C 33.795 0.06 1 446 . 70 PRO HB3 H 2.359 0.02 1 447 . 70 PRO HB2 H 2.359 0.02 1 448 . 70 PRO CG C 27.955 0.06 1 449 . 70 PRO HG3 H 2.174 0.02 1 450 . 70 PRO HG2 H 2.174 0.02 1 451 . 70 PRO CD C 51.191 0.06 1 452 . 71 VAL N N 121.179 0.04 1 453 . 71 VAL H H 8.377 0.02 1 454 . 71 VAL CA C 66.033 0.06 1 455 . 71 VAL HA H 4.130 0.02 1 456 . 71 VAL CB C 32.129 0.06 1 457 . 71 VAL HB H 2.265 0.02 1 458 . 71 VAL CG2 C 22.609 0.06 2 459 . 71 VAL CG1 C 19.493 0.06 2 460 . 71 VAL HG1 H 1.213 0.02 4 461 . 72 ALA N N 120.321 0.04 1 462 . 72 ALA H H 8.039 0.02 1 463 . 72 ALA CA C 53.292 0.06 1 464 . 72 ALA HA H 4.051 0.02 1 465 . 72 ALA CB C 18.439 0.06 1 466 . 72 ALA HB H 1.381 0.02 1 467 . 73 ALA N N 122.925 0.04 1 468 . 73 ALA H H 8.027 0.02 1 469 . 73 ALA CA C 52.486 0.06 1 470 . 73 ALA HA H 4.331 0.02 1 471 . 73 ALA CB C 20.576 0.06 1 472 . 73 ALA HB H 1.591 0.02 1 473 . 74 LEU N N 119.138 0.04 1 474 . 74 LEU H H 7.791 0.02 1 475 . 74 LEU CA C 53.583 0.06 1 476 . 74 LEU HA H 5.158 0.02 1 477 . 74 LEU CB C 47.491 0.06 1 478 . 74 LEU CG C 26.401 0.06 1 479 . 74 LEU HG H 0.796 0.02 1 480 . 74 LEU CD1 C 21.441 0.06 2 481 . 74 LEU HD1 H 0.402 0.02 4 482 . 74 LEU HD2 H 0.784 0.02 4 483 . 75 GLU N N 115.055 0.04 1 484 . 75 GLU H H 8.810 0.02 1 485 . 75 GLU CA C 53.662 0.06 1 486 . 75 GLU HA H 4.971 0.02 1 487 . 75 GLU CB C 33.702 0.06 1 488 . 75 GLU HB3 H 2.070 0.02 2 489 . 75 GLU HB2 H 2.099 0.02 2 490 . 76 ARG N N 122.277 0.04 1 491 . 76 ARG H H 8.871 0.02 1 492 . 76 ARG CA C 56.767 0.06 1 493 . 76 ARG HA H 4.472 0.02 1 494 . 76 ARG CB C 31.083 0.06 1 495 . 76 ARG HB3 H 1.843 0.02 2 496 . 76 ARG HB2 H 1.867 0.02 2 497 . 76 ARG CG C 28.367 0.06 1 498 . 76 ARG HG3 H 1.680 0.02 1 499 . 76 ARG HG2 H 1.680 0.02 1 500 . 76 ARG CD C 43.245 0.06 1 501 . 76 ARG HD3 H 3.326 0.02 2 502 . 76 ARG HD2 H 3.277 0.02 2 503 . 76 ARG NE N 84.135 0.04 1 504 . 76 ARG HE H 7.336 0.02 1 505 . 77 ILE N N 121.117 0.04 1 506 . 77 ILE H H 7.997 0.02 1 507 . 77 ILE CA C 60.985 0.06 1 508 . 77 ILE HA H 4.211 0.02 1 509 . 77 ILE CB C 39.409 0.06 1 510 . 77 ILE HB H 1.689 0.02 1 511 . 77 ILE CG1 C 26.948 0.06 2 512 . 77 ILE HG13 H 1.268 0.02 9 513 . 77 ILE HG12 H 0.927 0.02 9 514 . 77 ILE CD1 C 13.568 0.06 1 515 . 77 ILE HD1 H 0.668 0.02 1 516 . 77 ILE CG2 C 17.631 0.06 2 517 . 77 ILE HG2 H 0.801 0.02 4 518 . 78 ASN N N 126.959 0.04 1 519 . 78 ASN H H 7.941 0.02 1 520 . 78 ASN CA C 55.406 0.06 1 521 . 78 ASN HA H 4.454 0.02 1 522 . 78 ASN CB C 40.736 0.06 1 523 . 78 ASN HB3 H 2.661 0.02 1 524 . 78 ASN HB2 H 2.661 0.02 1 525 . 78 ASN ND2 N 112.631 0.04 1 526 . 78 ASN HD21 H 6.796 0.02 2 527 . 78 ASN HD22 H 7.497 0.02 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 102 '102,102,100,100,100' '226,226,226' '286,286,286' '340,340,340' '413,413,413,411,411,411' '433,433,433' '460,460,460' '482,482,482,481,481,481' '517,517,517' stop_ save_