data_16340 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 100% complete assignment of non-labile 1H, 13C, and 15N signals for calcium-loaded Calbindin D9K P43G ; _BMRB_accession_number 16340 _BMRB_flat_file_name bmr16340.str _Entry_type original _Submission_date 2009-06-09 _Accession_date 2009-06-09 _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 Oktaviani 'Nur Alia' A. . 2 Otten Renee . . 3 Dijkstra Klaas . . 4 Scheek Ruud M. . 5 Thulin Eva . . 6 Akke Mikael . . 7 Mulder Frans A.A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 386 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2011-01-21 update author 'update entry citation' 2009-06-30 update author 'update the author name' 2009-06-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 247 'proton assignment of wild type' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '100% complete assignment of non-labile (1)H, (13)C, and (15)N signals for calcium-loaded calbindin D (9k) P43G.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21069485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oktaviani 'Nur Alia' . . 2 Otten Renee . . 3 Dijkstra Klaas . . 4 Scheek Ruud M. . 5 Thulin Eva . . 6 Akke Mikael . . 7 Mulder Frans A.A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 79 _Page_last 84 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-loaded Calbindin D9K P43G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calbindin D9K' $Calbindin_D9K CA $CA stop_ _System_molecular_weight 8591.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'transcelullar calcium transport' stop_ _Database_query_date . _Details 'Calbindin D9k is a small (Mr 8591.7 Da), monomeric calcium binding protein belonging to the EF-Hand family' save_ ######################## # Monomeric polymers # ######################## save_Calbindin_D9K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calbindin_D9K _Molecular_mass 8591.7 _Mol_thiol_state 'not present' loop_ _Biological_function 'transcelullar calcium transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MKSPEELKGIFEKYAAKEGD PNQLSKEELKLLLQTEFPSL LKGGSTLDELFEELDKNGDG EVSFEEFQVLVKKISQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 LYS 3 2 SER 4 3 PRO 5 4 GLU 6 5 GLU 7 6 LEU 8 7 LYS 9 8 GLY 10 9 ILE 11 10 PHE 12 11 GLU 13 12 LYS 14 13 TYR 15 14 ALA 16 15 ALA 17 16 LYS 18 17 GLU 19 18 GLY 20 19 ASP 21 20 PRO 22 21 ASN 23 22 GLN 24 23 LEU 25 24 SER 26 25 LYS 27 26 GLU 28 27 GLU 29 28 LEU 30 29 LYS 31 30 LEU 32 31 LEU 33 32 LEU 34 33 GLN 35 34 THR 36 35 GLU 37 36 PHE 38 37 PRO 39 38 SER 40 39 LEU 41 40 LEU 42 41 LYS 43 42 GLY 44 43 GLY 45 44 SER 46 45 THR 47 46 LEU 48 47 ASP 49 48 GLU 50 49 LEU 51 50 PHE 52 51 GLU 53 52 GLU 54 53 LEU 55 54 ASP 56 55 LYS 57 56 ASN 58 57 GLY 59 58 ASP 60 59 GLY 61 60 GLU 62 61 VAL 63 62 SER 64 63 PHE 65 64 GLU 66 65 GLU 67 66 PHE 68 67 GLN 69 68 VAL 70 69 LEU 71 70 VAL 72 71 LYS 73 72 LYS 74 73 ILE 75 74 SER 76 75 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 15594 calbindin_in_presence_of_Yb3+ 98.68 75 98.67 98.67 8.01e-41 BMRB 16758 calbindin 98.68 75 97.33 97.33 1.21e-39 BMRB 247 calbindin 100.00 76 98.68 98.68 1.10e-41 BMRB 325 calbindin 100.00 76 98.68 98.68 1.10e-41 BMRB 326 calbindin 100.00 76 100.00 100.00 6.51e-43 BMRB 327 calbindin 100.00 76 100.00 100.00 6.51e-43 BMRB 4581 "CALBINDIN D9K" 98.68 75 97.33 97.33 8.38e-40 PDB 1B1G "Solvated Refinement Of Ca-Loaded Calbindin D9k" 98.68 75 100.00 100.00 7.24e-42 PDB 1CDN "Solution Structure Of (Cd2+)1-Calbindin D9k Reveals Details Of The Stepwise Structural Changes Along The Apo--> (Ca2+) Ii1--> (" 100.00 76 100.00 100.00 6.51e-43 PDB 1CLB "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" 100.00 76 100.00 100.00 6.51e-43 PDB 1D1O "Cooperativity In Ef-Hand Ca2+-Binding Proteins: Evidence Of Site-Site Communication From Binding-Induced Changes In Structure A" 98.68 75 97.33 97.33 8.38e-40 PDB 1HT9 "Domain Swapping Ef-Hands" 100.00 76 97.37 97.37 4.78e-41 PDB 1IG5 "Bovine Calbindin D9k Binding Mg2+" 98.68 75 98.67 98.67 1.12e-40 PDB 1IGV "Bovine Calbindin D9k Binding Mn2+" 98.68 75 98.67 98.67 1.12e-40 PDB 1KCY "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" 98.68 75 97.33 97.33 2.46e-39 PDB 1KQV "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" 98.68 79 98.67 98.67 4.86e-41 PDB 1KSM "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" 98.68 79 98.67 98.67 4.86e-41 PDB 1N65 "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" 98.68 75 98.67 98.67 8.01e-41 PDB 2BCA "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 100.00 76 100.00 100.00 6.51e-43 PDB 2BCB "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 98.68 75 100.00 100.00 7.24e-42 PDB 2MAZ "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" 98.68 75 98.67 98.67 8.01e-41 PDB 3ICB "The Refined Structure Of Vitamin D-Dependent Calcium- Binding Protein From Bovine Intestine. Molecular Details, Ion Binding, An" 98.68 75 98.67 98.67 1.12e-40 PDB 4ICB "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" 100.00 76 98.68 98.68 1.10e-41 GB AAA30420 "calcium-binding protein [Bos taurus]" 98.68 79 98.67 98.67 6.80e-41 GB AAA72542 "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" 100.00 76 98.68 98.68 1.10e-41 GB AAI18481 "S100 calcium binding protein G [Bos taurus]" 98.68 79 98.67 98.67 6.80e-41 GB ADO85633 "calbindin D9K [Ovis aries]" 52.63 40 97.50 97.50 3.89e-08 PRF 0707237A:PDB=3ICB "protein,Ca binding" 98.68 75 98.67 98.67 1.12e-40 REF NP_776682 "protein S100-G [Bos taurus]" 98.68 79 98.67 98.67 6.80e-41 REF XP_004021986 "PREDICTED: protein S100-G [Ovis aries]" 98.68 79 98.67 98.67 6.80e-41 REF XP_005701114 "PREDICTED: protein S100-G [Capra hircus]" 98.68 79 98.67 98.67 6.80e-41 REF XP_005888771 "PREDICTED: protein S100-G [Bos mutus]" 98.68 79 98.67 98.67 6.80e-41 REF XP_005982038 "PREDICTED: protein S100-G [Pantholops hodgsonii]" 98.68 79 98.67 98.67 6.80e-41 SP P02633 "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " 98.68 79 98.67 98.67 6.80e-41 TPG DAA12577 "TPA: protein S100-G [Bos taurus]" 98.68 79 98.67 98.67 6.80e-41 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:34:14 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Calbindin_D9K cow 9913 Eukaryota Metazoa Bos taurus 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 $Calbindin_D9K 'recombinant technology' . Escherichia coli MM294 PCBWR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; The NMR sample contained ~ 2.5 mM [13C,15N]-enriched Calbindin D9k P43G, pH 6.0, 7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Calbindin_D9K 2.5 mM . . '[U-95% 13C; U-95% 15N]' DSS 0.1 mM . . 'natural abundance' 'sodium azide' 0.01 % . . 'natural abundance' 'Cyclic Enterobacterial Common Antigen' . mM 0 1 '[U-95% 13C; U-95% 15N]' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2D_HA(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HA(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)N_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)N' _Sample_label $sample_1 save_ save_3D_HNN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ save_2D_H(N)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(N)CO' _Sample_label $sample_1 save_ save_2D_HACA(N)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HACA(N)' _Sample_label $sample_1 save_ save_2D_H2(CA)N_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H2(CA)N' _Sample_label $sample_1 save_ save_3D_HCCH_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_1 save_ save_3D_15N-1H-TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H-TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_H(CCO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_H2(CA)N_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H2(CA)N' _Sample_label $sample_1 save_ save_2D_3JNCgamma_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 3JNCgamma' _Sample_label $sample_1 save_ save_2D_3JCOCgamma_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 3JCOCgamma' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_CG(CB)HB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CB)HB' _Sample_label $sample_1 save_ save_2D_CB(CGCD)HD_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_CB(CGCDCE)HE_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_Aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY Aromatic' _Sample_label $sample_1 save_ save_2D_13C-1H_HSQC_Aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC Aromatic' _Sample_label $sample_1 save_ save_2D_13C-1H_HSQC_Aromatic_Cross_Polarization_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC Aromatic Cross Polarization' _Sample_label $sample_1 save_ save_2D_13C-1H_HMQC_Aromatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HMQC Aromatic' _Sample_label $sample_1 save_ save_2D_H(C)CO_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(C)CO' _Sample_label $sample_1 save_ save_2D_(HBGCBG)CO(CBGCABCACON)H_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HBGCBG)CO(CBGCABCACON)H' _Sample_label $sample_1 save_ save_2D-H2(CA)N _Saveframe_category NMR_applied_experiment _Experiment_name 2D-H2(CA)N _BMRB_pulse_sequence_accession_number . _Details ; This NMR experiment was carried out using 600 MHz spectrometer. 2D-H2(CA)N correlates the alpha proton and nitrogen of the same residue ; 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 . M pH 6 . pH pressure 1 . atm temperature 301 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D HA(CA)CO' '3D HN(CO)N' '3D HNN' '2D H(N)CO' '2D HACA(N)' '2D H2(CA)N' '3D HCCH COSY' '3D 15N-1H-TOCSY-HSQC' '3D H(CCO)NH-TOCSY' '3D (H)C(CO)NH-TOCSY' '2D 1H-13C HSQC' '2D 3JNCgamma' '2D 3JCOCgamma' '3D 1H-13C NOESY' '2D CG(CB)HB' '2D CB(CGCD)HD' '2D CB(CGCDCE)HE' '3D HCCH-COSY Aromatic' '2D 13C-1H HSQC Aromatic' '2D 13C-1H HSQC Aromatic Cross Polarization' '2D 13C-1H HMQC Aromatic' '2D H(C)CO' '2D (HBGCBG)CO(CBGCABCACON)H' 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 'Calbindin D9K' _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 0 1 MET HA H 4.192000 0.009 1 2 0 1 MET HB2 H 2.175000 0.004 1 3 0 1 MET HB3 H 2.175000 0.004 1 4 0 1 MET HE H 2.103000 0.000 1 5 0 1 MET HG2 H 2.657000 0.004 1 6 0 1 MET HG3 H 2.657000 0.004 1 7 0 1 MET C C 173.141000 0.000 1 8 0 1 MET CA C 55.047000 0.003 1 9 0 1 MET CB C 33.143000 0.040 1 10 0 1 MET CE C 16.916000 0.000 1 11 0 1 MET CG C 31.001000 0.015 1 12 0 1 MET N N 37.995000 0.000 1 13 1 2 LYS H H 8.745000 0.005 1 14 1 2 LYS HA H 4.612000 0.007 1 15 1 2 LYS HB2 H 1.791000 0.000 2 16 1 2 LYS HB3 H 1.813000 0.004 2 17 1 2 LYS HD2 H 1.713000 0.098 1 18 1 2 LYS HD3 H 1.713000 0.098 1 19 1 2 LYS HE2 H 2.991000 0.007 1 20 1 2 LYS HE3 H 2.991000 0.007 1 21 1 2 LYS HG2 H 1.599000 0.011 1 22 1 2 LYS HG3 H 1.599000 0.011 1 23 1 2 LYS C C 175.576000 0.036 1 24 1 2 LYS CA C 55.710000 0.001 1 25 1 2 LYS CB C 34.367000 0.035 1 26 1 2 LYS CD C 29.366000 0.009 1 27 1 2 LYS CE C 42.402000 0.003 1 28 1 2 LYS CG C 25.492000 0.030 1 29 1 2 LYS N N 123.840000 0.012 1 30 1 2 LYS NZ N 32.075000 0.000 1 31 2 3 SER H H 9.070000 0.013 1 32 2 3 SER HA H 4.793000 0.013 1 33 2 3 SER HB2 H 4.076000 0.005 2 34 2 3 SER HB3 H 4.456000 0.007 2 35 2 3 SER C C 173.305000 0.000 1 36 2 3 SER CA C 56.553000 0.000 1 37 2 3 SER CB C 63.466000 0.005 1 38 2 3 SER N N 119.428000 0.035 1 39 3 4 PRO HA H 4.326000 0.009 1 40 3 4 PRO HB2 H 2.048000 0.036 2 41 3 4 PRO HB3 H 2.482000 0.006 2 42 3 4 PRO HD2 H 3.984000 0.005 1 43 3 4 PRO HD3 H 3.984000 0.005 1 44 3 4 PRO HG2 H 2.077000 0.004 2 45 3 4 PRO HG3 H 2.264000 0.076 2 46 3 4 PRO C C 179.652000 0.001 1 47 3 4 PRO CA C 66.027000 0.035 1 48 3 4 PRO CB C 31.908000 0.040 1 49 3 4 PRO CD C 50.430000 0.001 1 50 3 4 PRO CG C 28.133000 0.030 1 51 3 4 PRO N N 135.998000 0.001 1 52 4 5 GLU H H 8.815000 0.005 1 53 4 5 GLU HA H 4.083000 0.009 1 54 4 5 GLU HB2 H 1.994000 0.006 2 55 4 5 GLU HB3 H 2.106000 0.006 2 56 4 5 GLU HG2 H 2.289000 0.010 2 57 4 5 GLU HG3 H 2.437000 0.009 2 58 4 5 GLU C C 179.819000 0.006 1 59 4 5 GLU CA C 60.156000 0.034 1 60 4 5 GLU CB C 29.070000 0.064 1 61 4 5 GLU CD C 184.202000 0.000 1 62 4 5 GLU CG C 36.879000 0.015 1 63 4 5 GLU N N 117.911000 0.018 1 64 5 6 GLU H H 8.090000 0.005 1 65 5 6 GLU HA H 4.169000 0.012 1 66 5 6 GLU HB2 H 2.087000 0.014 2 67 5 6 GLU HB3 H 2.449000 0.008 2 68 5 6 GLU HG2 H 2.313000 0.007 2 69 5 6 GLU HG3 H 2.440000 0.024 2 70 5 6 GLU C C 180.100000 0.012 1 71 5 6 GLU CA C 59.008000 0.018 1 72 5 6 GLU CB C 30.347000 0.025 1 73 5 6 GLU CD C 183.448000 0.000 1 74 5 6 GLU CG C 37.520000 0.038 1 75 5 6 GLU N N 122.065000 0.042 1 76 6 7 LEU H H 8.559000 0.007 1 77 6 7 LEU HA H 4.267000 0.009 1 78 6 7 LEU HB2 H 1.717000 0.013 2 79 6 7 LEU HB3 H 2.193000 0.010 2 80 6 7 LEU HD1 H 0.956000 0.015 1 81 6 7 LEU HD2 H 1.037000 0.005 1 82 6 7 LEU HG H 1.899000 0.014 1 83 6 7 LEU C C 178.465000 0.029 1 84 6 7 LEU CA C 58.081000 0.021 1 85 6 7 LEU CB C 42.146000 0.040 1 86 6 7 LEU CD1 C 25.852000 0.056 1 87 6 7 LEU CD2 C 23.949000 0.046 1 88 6 7 LEU CG C 27.421000 0.039 1 89 6 7 LEU N N 120.340000 0.014 1 90 7 8 LYS H H 8.274000 0.004 1 91 7 8 LYS HA H 3.980000 0.009 1 92 7 8 LYS HB2 H 1.799000 0.013 2 93 7 8 LYS HB3 H 1.918000 0.014 2 94 7 8 LYS HD2 H 1.349000 0.006 1 95 7 8 LYS HD3 H 1.349000 0.006 1 96 7 8 LYS HE2 H 2.615000 0.007 2 97 7 8 LYS HE3 H 2.698000 0.026 2 98 7 8 LYS HG2 H 0.806000 0.010 2 99 7 8 LYS HG3 H 1.177000 0.012 2 100 7 8 LYS C C 178.006000 0.025 1 101 7 8 LYS CA C 59.941000 0.047 1 102 7 8 LYS CB C 32.293000 0.036 1 103 7 8 LYS CD C 29.297000 0.004 1 104 7 8 LYS CE C 41.964000 0.047 1 105 7 8 LYS CG C 24.591000 0.038 1 106 7 8 LYS N N 120.973000 0.008 1 107 7 8 LYS NZ N 32.248000 0.001 1 108 8 9 GLY H H 7.898000 0.004 1 109 8 9 GLY HA2 H 3.933000 0.007 1 110 8 9 GLY HA3 H 3.933000 0.007 1 111 8 9 GLY C C 177.188000 0.044 1 112 8 9 GLY CA C 47.161000 0.031 1 113 8 9 GLY N N 105.310000 0.017 1 114 9 10 ILE H H 8.073000 0.008 1 115 9 10 ILE HA H 3.886000 0.011 1 116 9 10 ILE HB H 2.209000 0.010 1 117 9 10 ILE HD1 H 0.981000 0.005 1 118 9 10 ILE HG12 H 1.217000 0.005 1 119 9 10 ILE HG13 H 1.217000 0.005 1 120 9 10 ILE HG2 H 1.179000 0.009 1 121 9 10 ILE C C 176.751000 0.020 1 122 9 10 ILE CA C 65.539000 0.023 1 123 9 10 ILE CB C 38.766000 0.046 1 124 9 10 ILE CD1 C 14.152000 0.044 1 125 9 10 ILE CG1 C 29.953000 0.023 1 126 9 10 ILE CG2 C 17.722000 0.149 1 127 9 10 ILE N N 122.821000 0.023 1 128 10 11 PHE H H 8.460000 0.004 1 129 10 11 PHE HA H 3.541000 0.021 1 130 10 11 PHE HB2 H 2.678000 0.008 2 131 10 11 PHE HB3 H 3.319000 0.014 2 132 10 11 PHE HD1 H 6.358000 0.053 1 133 10 11 PHE HD2 H 6.358000 0.053 1 134 10 11 PHE HE1 H 7.126000 0.008 1 135 10 11 PHE HE2 H 7.126000 0.008 1 136 10 11 PHE HZ H 7.634000 0.009 1 137 10 11 PHE C C 176.538000 0.023 1 138 10 11 PHE CA C 62.961000 0.029 1 139 10 11 PHE CB C 39.451000 0.034 1 140 10 11 PHE CD1 C 131.431000 0.040 1 141 10 11 PHE CD2 C 131.431000 0.040 1 142 10 11 PHE CE1 C 131.474000 0.064 1 143 10 11 PHE CE2 C 131.474000 0.064 1 144 10 11 PHE CG C 137.933000 0.000 1 145 10 11 PHE CZ C 130.467000 0.097 1 146 10 11 PHE N N 120.233000 0.012 1 147 11 12 GLU H H 8.559000 0.004 1 148 11 12 GLU HA H 3.763000 0.011 1 149 11 12 GLU HB2 H 1.955000 0.010 2 150 11 12 GLU HB3 H 2.112000 0.006 2 151 11 12 GLU HG2 H 2.335000 0.015 2 152 11 12 GLU HG3 H 2.687000 0.012 2 153 11 12 GLU C C 179.195000 0.018 1 154 11 12 GLU CA C 59.169000 0.017 1 155 11 12 GLU CB C 29.800000 0.043 1 156 11 12 GLU CD C 183.051000 0.016 1 157 11 12 GLU CG C 37.171000 0.028 1 158 11 12 GLU N N 115.303000 0.053 1 159 12 13 LYS H H 7.725000 0.006 1 160 12 13 LYS HA H 3.863000 0.009 1 161 12 13 LYS HB2 H 1.738000 0.000 2 162 12 13 LYS HB3 H 1.784000 0.008 2 163 12 13 LYS HD2 H 1.455000 0.013 1 164 12 13 LYS HD3 H 1.455000 0.013 1 165 12 13 LYS HE2 H 2.732000 0.015 1 166 12 13 LYS HE3 H 2.732000 0.015 1 167 12 13 LYS HG2 H 0.564000 0.012 2 168 12 13 LYS HG3 H 1.107000 0.009 2 169 12 13 LYS C C 178.174000 0.012 1 170 12 13 LYS CA C 58.928000 0.024 1 171 12 13 LYS CB C 32.306000 0.043 1 172 12 13 LYS CD C 29.583000 0.032 1 173 12 13 LYS CE C 42.038000 0.029 1 174 12 13 LYS CG C 24.225000 0.034 1 175 12 13 LYS N N 119.035000 0.027 1 176 12 13 LYS NZ N 32.963000 0.000 1 177 13 14 TYR H H 7.269000 0.022 1 178 13 14 TYR HA H 4.011000 0.011 1 179 13 14 TYR HB2 H 2.440000 0.007 2 180 13 14 TYR HB3 H 2.811000 0.005 2 181 13 14 TYR HD1 H 7.442000 0.004 1 182 13 14 TYR HD2 H 7.442000 0.004 1 183 13 14 TYR HE1 H 6.748000 0.005 1 184 13 14 TYR HE2 H 6.748000 0.005 1 185 13 14 TYR C C 176.422000 0.020 1 186 13 14 TYR CA C 61.381000 0.072 1 187 13 14 TYR CB C 39.037000 0.029 1 188 13 14 TYR CD1 C 133.585000 0.021 1 189 13 14 TYR CD2 C 133.585000 0.021 1 190 13 14 TYR CE1 C 117.580000 0.022 1 191 13 14 TYR CE2 C 117.580000 0.022 1 192 13 14 TYR CG C 130.793000 0.005 1 193 13 14 TYR CZ C 158.505000 0.010 1 194 13 14 TYR N N 115.056000 0.010 1 195 14 15 ALA H H 8.331000 0.004 1 196 14 15 ALA HA H 3.831000 0.009 1 197 14 15 ALA HB H 0.442000 0.007 1 198 14 15 ALA C C 179.021000 0.010 1 199 14 15 ALA CA C 54.113000 0.014 1 200 14 15 ALA CB C 17.493000 0.042 1 201 14 15 ALA N N 119.267000 0.030 1 202 15 16 ALA H H 6.893000 0.009 1 203 15 16 ALA HA H 4.317000 0.009 1 204 15 16 ALA HB H 1.431000 0.007 1 205 15 16 ALA C C 177.650000 0.013 1 206 15 16 ALA CA C 52.664000 0.037 1 207 15 16 ALA CB C 19.107000 0.041 1 208 15 16 ALA N N 116.991000 0.040 1 209 16 17 LYS H H 7.166000 0.009 1 210 16 17 LYS HA H 3.866000 0.010 1 211 16 17 LYS HB2 H 1.979000 0.009 2 212 16 17 LYS HB3 H 2.149000 0.014 2 213 16 17 LYS HD2 H 1.668000 0.028 2 214 16 17 LYS HD3 H 1.729000 0.009 2 215 16 17 LYS HE2 H 2.763000 0.012 2 216 16 17 LYS HE3 H 2.986000 0.039 2 217 16 17 LYS HG2 H 1.525000 0.031 2 218 16 17 LYS HG3 H 1.583000 0.009 2 219 16 17 LYS C C 177.208000 0.042 1 220 16 17 LYS CA C 60.162000 0.016 1 221 16 17 LYS CB C 32.722000 0.039 1 222 16 17 LYS CD C 28.968000 0.016 1 223 16 17 LYS CE C 42.076000 0.071 1 224 16 17 LYS CG C 25.230000 0.052 1 225 16 17 LYS N N 120.137000 0.020 1 226 16 17 LYS NZ N 31.528000 0.001 1 227 17 18 GLU H H 9.720000 0.002 1 228 17 18 GLU HA H 4.736000 0.010 1 229 17 18 GLU HB2 H 1.909000 0.008 2 230 17 18 GLU HB3 H 2.200000 0.013 2 231 17 18 GLU HG2 H 1.963000 0.012 2 232 17 18 GLU HG3 H 2.232000 0.001 2 233 17 18 GLU C C 176.183000 0.026 1 234 17 18 GLU CA C 54.107000 0.007 1 235 17 18 GLU CB C 33.279000 0.034 1 236 17 18 GLU CD C 183.934000 0.000 1 237 17 18 GLU CG C 34.847000 0.029 1 238 17 18 GLU N N 116.124000 0.015 1 239 18 19 GLY H H 8.999000 0.006 1 240 18 19 GLY HA2 H 3.660000 0.009 2 241 18 19 GLY HA3 H 3.975000 0.011 2 242 18 19 GLY C C 174.097000 0.007 1 243 18 19 GLY CA C 46.138000 0.052 1 244 18 19 GLY N N 113.173000 0.020 1 245 19 20 ASP H H 8.348000 0.012 1 246 19 20 ASP HA H 4.700000 0.025 1 247 19 20 ASP HB2 H 2.644000 0.015 2 248 19 20 ASP HB3 H 2.874000 0.012 2 249 19 20 ASP C C 177.214000 0.000 1 250 19 20 ASP CA C 52.095000 0.000 1 251 19 20 ASP CB C 41.369000 0.059 1 252 19 20 ASP CG C 179.663000 0.007 1 253 19 20 ASP N N 127.983000 0.008 1 254 20 21 PRO HA H 4.802000 0.007 1 255 20 21 PRO HB2 H 2.034000 0.014 2 256 20 21 PRO HB3 H 2.233000 0.006 2 257 20 21 PRO HD2 H 4.005000 0.003 1 258 20 21 PRO HD3 H 4.005000 0.003 1 259 20 21 PRO HG2 H 1.886000 0.008 2 260 20 21 PRO HG3 H 2.068000 0.016 2 261 20 21 PRO C C 174.718000 0.023 1 262 20 21 PRO CA C 64.070000 0.009 1 263 20 21 PRO CB C 31.371000 0.040 1 264 20 21 PRO CD C 51.230000 0.042 1 265 20 21 PRO CG C 26.527000 0.067 1 266 20 21 PRO N N 136.008000 0.000 1 267 21 22 ASN H H 9.027000 0.006 1 268 21 22 ASN HA H 4.955000 0.010 1 269 21 22 ASN HB2 H 2.699000 0.009 2 270 21 22 ASN HB3 H 3.017000 0.009 2 271 21 22 ASN HD21 H 6.955000 0.000 2 272 21 22 ASN HD22 H 7.942000 0.001 2 273 21 22 ASN C C 174.104000 0.025 1 274 21 22 ASN CA C 52.347000 0.043 1 275 21 22 ASN CB C 40.726000 0.033 1 276 21 22 ASN CG C 177.750000 0.042 1 277 21 22 ASN N N 114.807000 0.019 1 278 21 22 ASN ND2 N 114.671000 0.021 1 279 22 23 GLN H H 7.238000 0.009 1 280 22 23 GLN HA H 5.127000 0.008 1 281 22 23 GLN HB2 H 1.859000 0.010 2 282 22 23 GLN HB3 H 2.141000 0.010 2 283 22 23 GLN HE21 H 6.569000 0.003 2 284 22 23 GLN HE22 H 7.472000 0.002 2 285 22 23 GLN HG2 H 2.016000 0.012 2 286 22 23 GLN HG3 H 2.283000 0.021 2 287 22 23 GLN C C 174.136000 0.018 1 288 22 23 GLN CA C 55.125000 0.032 1 289 22 23 GLN CB C 33.771000 0.022 1 290 22 23 GLN CD C 178.653000 0.000 1 291 22 23 GLN CG C 36.070000 0.023 1 292 22 23 GLN N N 114.235000 0.029 1 293 22 23 GLN NE2 N 109.865000 0.028 1 294 23 24 LEU H H 9.559000 0.008 1 295 23 24 LEU HA H 5.485000 0.006 1 296 23 24 LEU HB2 H 1.611000 0.005 2 297 23 24 LEU HB3 H 2.030000 0.006 2 298 23 24 LEU HD1 H 0.726000 0.012 1 299 23 24 LEU HD2 H 0.395000 0.010 1 300 23 24 LEU HG H 1.322000 0.004 1 301 23 24 LEU C C 176.660000 0.022 1 302 23 24 LEU CA C 53.247000 0.056 1 303 23 24 LEU CB C 44.553000 0.025 1 304 23 24 LEU CD1 C 28.751000 0.027 1 305 23 24 LEU CD2 C 24.406000 0.041 1 306 23 24 LEU CG C 25.685000 0.048 1 307 23 24 LEU N N 125.669000 0.017 1 308 24 25 SER H H 10.082000 0.004 1 309 24 25 SER HA H 4.849000 0.012 1 310 24 25 SER HB2 H 4.187000 0.006 2 311 24 25 SER HB3 H 4.369000 0.008 2 312 24 25 SER C C 175.349000 0.031 1 313 24 25 SER CA C 56.269000 0.016 1 314 24 25 SER CB C 65.757000 0.018 1 315 24 25 SER N N 121.202000 0.024 1 316 25 26 LYS H H 8.741000 0.004 1 317 25 26 LYS HA H 3.484000 0.007 1 318 25 26 LYS HB2 H 0.468000 0.003 2 319 25 26 LYS HB3 H 1.323000 0.004 2 320 25 26 LYS HD2 H 1.375000 0.015 2 321 25 26 LYS HD3 H 1.393000 0.012 2 322 25 26 LYS HE2 H 2.567000 0.020 2 323 25 26 LYS HE3 H 2.588000 0.030 2 324 25 26 LYS HG2 H 0.655000 0.008 2 325 25 26 LYS HG3 H 1.055000 0.007 2 326 25 26 LYS C C 178.136000 0.013 1 327 25 26 LYS CA C 61.443000 0.035 1 328 25 26 LYS CB C 30.998000 0.026 1 329 25 26 LYS CD C 29.242000 0.010 1 330 25 26 LYS CE C 41.704000 0.092 1 331 25 26 LYS CG C 25.057000 0.029 1 332 25 26 LYS N N 122.098000 0.017 1 333 25 26 LYS NZ N 33.086000 0.000 1 334 26 27 GLU H H 8.015000 0.004 1 335 26 27 GLU HA H 3.975000 0.013 1 336 26 27 GLU HB2 H 1.909000 0.012 2 337 26 27 GLU HB3 H 1.986000 0.009 2 338 26 27 GLU HG2 H 2.260000 0.010 2 339 26 27 GLU HG3 H 2.299000 0.034 2 340 26 27 GLU C C 179.762000 0.014 1 341 26 27 GLU CA C 59.063000 0.014 1 342 26 27 GLU CB C 29.447000 0.030 1 343 26 27 GLU CD C 183.431000 0.018 1 344 26 27 GLU CG C 35.841000 0.016 1 345 26 27 GLU N N 117.248000 0.024 1 346 27 28 GLU H H 7.762000 0.003 1 347 27 28 GLU HA H 3.984000 0.007 1 348 27 28 GLU HB2 H 1.882000 0.009 2 349 27 28 GLU HB3 H 2.312000 0.003 2 350 27 28 GLU HG2 H 2.370000 0.008 2 351 27 28 GLU HG3 H 2.420000 0.027 2 352 27 28 GLU C C 178.984000 0.013 1 353 27 28 GLU CA C 59.401000 0.052 1 354 27 28 GLU CB C 30.514000 0.038 1 355 27 28 GLU CD C 185.194000 0.031 1 356 27 28 GLU CG C 37.018000 0.032 1 357 27 28 GLU N N 120.152000 0.056 1 358 28 29 LEU H H 8.795000 0.004 1 359 28 29 LEU HA H 4.083000 0.010 1 360 28 29 LEU HB2 H 1.573000 0.010 2 361 28 29 LEU HB3 H 2.325000 0.008 2 362 28 29 LEU HD1 H 1.081000 0.022 1 363 28 29 LEU HD2 H 1.131000 0.004 1 364 28 29 LEU HG H 1.732000 0.009 1 365 28 29 LEU C C 177.677000 0.035 1 366 28 29 LEU CA C 57.816000 0.023 1 367 28 29 LEU CB C 40.918000 0.054 1 368 28 29 LEU CD1 C 23.563000 0.016 1 369 28 29 LEU CD2 C 27.625000 0.004 1 370 28 29 LEU CG C 27.488000 0.055 1 371 28 29 LEU N N 119.252000 0.008 1 372 29 30 LYS H H 8.427000 0.004 1 373 29 30 LYS HA H 3.648000 0.011 1 374 29 30 LYS HB2 H 1.901000 0.006 2 375 29 30 LYS HB3 H 2.087000 0.011 2 376 29 30 LYS HD2 H 1.645000 0.002 1 377 29 30 LYS HD3 H 1.645000 0.002 1 378 29 30 LYS HE2 H 2.825000 0.006 2 379 29 30 LYS HE3 H 2.866000 0.008 2 380 29 30 LYS HG2 H 1.192000 0.010 2 381 29 30 LYS HG3 H 1.350000 0.009 2 382 29 30 LYS C C 177.696000 0.023 1 383 29 30 LYS CA C 60.659000 0.017 1 384 29 30 LYS CB C 32.029000 0.027 1 385 29 30 LYS CD C 29.545000 0.018 1 386 29 30 LYS CE C 41.862000 0.041 1 387 29 30 LYS CG C 24.349000 0.044 1 388 29 30 LYS N N 119.906000 0.023 1 389 29 30 LYS NZ N 33.419000 0.003 1 390 30 31 LEU H H 7.630000 0.006 1 391 30 31 LEU HA H 4.042000 0.013 1 392 30 31 LEU HB2 H 1.759000 0.004 2 393 30 31 LEU HB3 H 1.874000 0.015 2 394 30 31 LEU HD1 H 0.996000 0.026 1 395 30 31 LEU HD2 H 0.995000 0.012 1 396 30 31 LEU HG H 0.973000 0.014 1 397 30 31 LEU C C 179.045000 0.014 1 398 30 31 LEU CA C 57.728000 0.009 1 399 30 31 LEU CB C 42.009000 0.081 1 400 30 31 LEU CD1 C 24.132000 0.047 1 401 30 31 LEU CD2 C 23.851000 0.007 1 402 30 31 LEU CG C 26.880000 0.024 1 403 30 31 LEU N N 118.283000 0.007 1 404 31 32 LEU H H 8.164000 0.003 1 405 31 32 LEU HA H 2.352000 0.015 1 406 31 32 LEU HB2 H 1.201000 0.007 2 407 31 32 LEU HB3 H 1.754000 0.006 2 408 31 32 LEU HD1 H 0.805000 0.003 1 409 31 32 LEU HD2 H 0.942000 0.005 1 410 31 32 LEU HG H 1.237000 0.006 1 411 31 32 LEU C C 179.421000 0.013 1 412 31 32 LEU CA C 59.073000 0.025 1 413 31 32 LEU CB C 42.552000 0.060 1 414 31 32 LEU CD1 C 28.581000 0.019 1 415 31 32 LEU CD2 C 24.567000 0.057 1 416 31 32 LEU CG C 28.051000 0.043 1 417 31 32 LEU N N 124.197000 0.016 1 418 32 33 LEU H H 8.858000 0.005 1 419 32 33 LEU HA H 3.856000 0.012 1 420 32 33 LEU HB2 H 1.375000 0.008 2 421 32 33 LEU HB3 H 1.964000 0.006 2 422 32 33 LEU HD1 H 0.806000 0.020 1 423 32 33 LEU HD2 H 0.937000 0.012 1 424 32 33 LEU HG H 2.014000 0.013 1 425 32 33 LEU C C 178.635 0.022 1 426 32 33 LEU CA C 58.601000 0.012 1 427 32 33 LEU CB C 41.794000 0.024 1 428 32 33 LEU CD1 C 26.386000 0.003 1 429 32 33 LEU CD2 C 23.597000 0.042 1 430 32 33 LEU CG C 26.882000 0.049 1 431 32 33 LEU N N 119.894000 0.014 1 432 33 34 GLN H H 8.574000 0.005 1 433 33 34 GLN HA H 3.850000 0.012 1 434 33 34 GLN HB2 H 1.977000 0.008 2 435 33 34 GLN HB3 H 2.172000 0.015 2 436 33 34 GLN HE21 H 6.788000 0.007 2 437 33 34 GLN HE22 H 7.335000 0.004 2 438 33 34 GLN HG2 H 2.373000 0.010 2 439 33 34 GLN HG3 H 2.539000 0.008 2 440 33 34 GLN C C 177.528000 0.010 1 441 33 34 GLN CA C 58.974000 0.005 1 442 33 34 GLN CB C 29.139000 0.059 1 443 33 34 GLN CD C 180.078000 0.014 1 444 33 34 GLN CG C 34.656000 0.077 1 445 33 34 GLN N N 114.346000 0.009 1 446 33 34 GLN NE2 N 110.376000 0.022 1 447 34 35 THR H H 7.593000 0.004 1 448 34 35 THR HA H 4.065000 0.011 1 449 34 35 THR HB H 4.169000 0.006 1 450 34 35 THR HG2 H 1.230000 0.006 1 451 34 35 THR C C 175.487000 0.041 1 452 34 35 THR CA C 65.649000 0.038 1 453 34 35 THR CB C 69.893000 0.027 1 454 34 35 THR CG2 C 21.958000 0.025 1 455 34 35 THR N N 110.781000 0.025 1 456 35 36 GLU H H 8.408000 0.005 1 457 35 36 GLU HA H 4.227000 0.011 1 458 35 36 GLU HB2 H 1.307000 0.008 2 459 35 36 GLU HB3 H 1.452000 0.007 2 460 35 36 GLU HG2 H 2.185000 0.004 2 461 35 36 GLU HG3 H 2.332000 0.010 2 462 35 36 GLU C C 176.887000 0.005 1 463 35 36 GLU CA C 56.569000 0.055 1 464 35 36 GLU CB C 30.394000 0.009 1 465 35 36 GLU CD C 180.997000 0.007 1 466 35 36 GLU CG C 34.745000 0.023 1 467 35 36 GLU N N 116.146000 0.028 1 468 36 37 PHE H H 7.826000 0.018 1 469 36 37 PHE HA H 5.239000 0.011 1 470 36 37 PHE HB2 H 2.757000 0.008 2 471 36 37 PHE HB3 H 3.359000 0.004 2 472 36 37 PHE HD1 H 7.169000 0.006 1 473 36 37 PHE HD2 H 7.169000 0.006 1 474 36 37 PHE HE1 H 7.141000 0.004 1 475 36 37 PHE HE2 H 7.141000 0.004 1 476 36 37 PHE HZ H 7.103000 0.007 1 477 36 37 PHE C C 173.490000 0.005 1 478 36 37 PHE CA C 54.990000 0.042 1 479 36 37 PHE CB C 41.179000 0.048 1 480 36 37 PHE CD1 C 131.047000 0.056 1 481 36 37 PHE CD2 C 131.047000 0.056 1 482 36 37 PHE CE1 C 130.084000 0.050 1 483 36 37 PHE CE2 C 130.084000 0.050 1 484 36 37 PHE CG C 140.061000 0.010 1 485 36 37 PHE CZ C 128.497000 0.033 1 486 36 37 PHE N N 114.671000 0.014 1 487 37 38 PRO HA H 4.190000 0.009 1 488 37 38 PRO HB2 H 2.438000 0.004 1 489 37 38 PRO HB3 H 2.438000 0.004 1 490 37 38 PRO HD2 H 3.094000 0.004 2 491 37 38 PRO HD3 H 3.533000 0.006 2 492 37 38 PRO HG2 H 1.951000 0.012 2 493 37 38 PRO HG3 H 1.970000 0.005 2 494 37 38 PRO C C 179.557000 0.038 1 495 37 38 PRO CA C 65.367000 0.038 1 496 37 38 PRO CB C 31.218000 0.032 1 497 37 38 PRO CD C 50.265000 0.015 1 498 37 38 PRO CG C 27.585000 0.019 1 499 37 38 PRO N N 135.794000 0.008 1 500 38 39 SER H H 8.411000 0.004 1 501 38 39 SER HA H 4.233000 0.008 1 502 38 39 SER HB2 H 3.919000 0.031 2 503 38 39 SER HB3 H 3.998000 0.008 2 504 38 39 SER C C 176.555000 0.037 1 505 38 39 SER CA C 60.498000 0.019 1 506 38 39 SER CB C 62.661000 0.009 1 507 38 39 SER N N 113.848000 0.012 1 508 39 40 LEU H H 7.948000 0.007 1 509 39 40 LEU HA H 4.181000 0.011 1 510 39 40 LEU HB2 H 1.603000 0.010 2 511 39 40 LEU HB3 H 1.869000 0.012 2 512 39 40 LEU HD1 H 0.759000 0.006 1 513 39 40 LEU HD2 H 0.766000 0.007 1 514 39 40 LEU HG H 1.690000 0.012 1 515 39 40 LEU C C 178.388000 0.030 1 516 39 40 LEU CA C 57.249000 0.024 1 517 39 40 LEU CB C 42.069000 0.038 1 518 39 40 LEU CD1 C 25.300000 0.034 1 519 39 40 LEU CD2 C 24.288000 0.026 1 520 39 40 LEU CG C 27.881000 0.024 1 521 39 40 LEU N N 122.773000 0.022 1 522 40 41 LEU H H 7.765000 0.010 1 523 40 41 LEU HA H 4.435000 0.011 1 524 40 41 LEU HB2 H 1.649000 0.004 2 525 40 41 LEU HB3 H 1.705000 0.011 2 526 40 41 LEU HD1 H 0.944000 0.014 1 527 40 41 LEU HD2 H 0.805000 0.007 1 528 40 41 LEU HG H 1.554000 0.002 1 529 40 41 LEU C C 177.060000 0.022 1 530 40 41 LEU CA C 54.642000 0.036 1 531 40 41 LEU CB C 41.269000 0.027 1 532 40 41 LEU CD1 C 25.838000 0.023 1 533 40 41 LEU CD2 C 22.998000 0.035 1 534 40 41 LEU CG C 26.856000 0.007 1 535 40 41 LEU N N 116.992000 0.033 1 536 41 42 LYS H H 7.414000 0.005 1 537 41 42 LYS HA H 4.464000 0.013 1 538 41 42 LYS HB2 H 1.758000 0.012 2 539 41 42 LYS HB3 H 1.972000 0.014 2 540 41 42 LYS HD2 H 1.652000 0.024 2 541 41 42 LYS HD3 H 1.721000 0.011 2 542 41 42 LYS HE2 H 2.986000 0.010 1 543 41 42 LYS HE3 H 2.986000 0.010 1 544 41 42 LYS HG2 H 1.405000 0.009 2 545 41 42 LYS HG3 H 1.500000 0.028 2 546 41 42 LYS C C 176.850000 0.029 1 547 41 42 LYS CA C 56.042000 0.022 1 548 41 42 LYS CB C 33.097000 0.027 1 549 41 42 LYS CD C 29.090000 0.039 1 550 41 42 LYS CE C 42.202000 0.025 1 551 41 42 LYS CG C 24.829000 0.032 1 552 41 42 LYS N N 120.257000 0.010 1 553 41 42 LYS NZ N 32.645000 0.000 1 554 42 43 GLY H H 8.149000 0.004 1 555 42 43 GLY HA2 H 3.971000 0.012 2 556 42 43 GLY HA3 H 4.096000 0.009 2 557 42 43 GLY C C 174.835000 0.001 1 558 42 43 GLY CA C 45.520000 0.020 1 559 42 43 GLY N N 108.469000 0.025 1 560 43 44 GLY H H 8.390000 0.003 1 561 43 44 GLY HA2 H 3.868000 0.005 2 562 43 44 GLY HA3 H 4.113000 0.013 2 563 43 44 GLY C C 174.921000 0.022 1 564 43 44 GLY CA C 45.796000 0.040 1 565 43 44 GLY N N 109.030000 0.037 1 566 44 45 SER H H 8.040000 0.011 1 567 44 45 SER HA H 4.770000 0.015 1 568 44 45 SER HB2 H 3.788000 0.012 2 569 44 45 SER HB3 H 3.887000 0.013 2 570 44 45 SER C C 174.565000 0.010 1 571 44 45 SER CA C 58.436000 0.014 1 572 44 45 SER CB C 64.118000 0.041 1 573 44 45 SER N N 117.352000 0.024 1 574 45 46 THR H H 8.377000 0.005 1 575 45 46 THR HA H 4.441000 0.008 1 576 45 46 THR HB H 4.553000 0.011 1 577 45 46 THR HG2 H 1.319000 0.003 1 578 45 46 THR C C 175.285000 0.019 1 579 45 46 THR CA C 61.580000 0.036 1 580 45 46 THR CB C 71.095000 0.041 1 581 45 46 THR CG2 C 22.021000 0.026 1 582 45 46 THR N N 113.951000 0.078 1 583 46 47 LEU H H 8.778000 0.005 1 584 46 47 LEU HA H 3.987000 0.006 1 585 46 47 LEU HB2 H 1.636000 0.013 2 586 46 47 LEU HB3 H 1.846000 0.007 2 587 46 47 LEU HD1 H 0.941000 0.007 1 588 46 47 LEU HD2 H 0.948000 0.007 1 589 46 47 LEU HG H 1.564000 0.009 1 590 46 47 LEU C C 178.219000 0.029 1 591 46 47 LEU CA C 57.903000 0.053 1 592 46 47 LEU CB C 41.250000 0.038 1 593 46 47 LEU CD1 C 22.993000 0.041 1 594 46 47 LEU CD2 C 25.559000 0.018 1 595 46 47 LEU CG C 27.523000 0.037 1 596 46 47 LEU N N 122.367000 0.012 1 597 47 48 ASP H H 8.079000 0.005 1 598 47 48 ASP HA H 4.189000 0.017 1 599 47 48 ASP HB2 H 2.547000 0.010 2 600 47 48 ASP HB3 H 2.709000 0.008 2 601 47 48 ASP C C 178.832000 0.004 1 602 47 48 ASP CA C 58.086000 0.059 1 603 47 48 ASP CB C 40.447000 0.031 1 604 47 48 ASP CG C 179.801000 0.017 1 605 47 48 ASP N N 116.992000 0.005 1 606 48 49 GLU H H 7.766000 0.005 1 607 48 49 GLU HA H 4.039000 0.016 1 608 48 49 GLU HB2 H 2.006000 0.007 2 609 48 49 GLU HB3 H 2.206000 0.006 2 610 48 49 GLU HG2 H 2.331000 0.030 2 611 48 49 GLU HG3 H 2.353000 0.022 2 612 48 49 GLU C C 179.545000 0.015 1 613 48 49 GLU CA C 59.072000 0.020 1 614 48 49 GLU CB C 29.811000 0.065 1 615 48 49 GLU CD C 184.085000 79.566 1 616 48 49 GLU CG C 36.834000 0.038 1 617 48 49 GLU N N 119.630000 0.012 1 618 49 50 LEU H H 8.380000 0.004 1 619 49 50 LEU HA H 4.199000 0.008 1 620 49 50 LEU HB2 H 1.792000 0.027 2 621 49 50 LEU HB3 H 1.587000 0.014 2 622 49 50 LEU HD1 H 0.808000 0.005 1 623 49 50 LEU HD2 H 0.852000 0.009 1 624 49 50 LEU HG H 1.599000 0.014 1 625 49 50 LEU C C 178.347000 0.032 1 626 49 50 LEU CA C 57.625000 0.013 1 627 49 50 LEU CB C 42.172000 0.058 1 628 49 50 LEU CD1 C 24.097000 0.050 1 629 49 50 LEU CD2 C 25.480000 0.029 1 630 49 50 LEU CG C 27.177000 0.033 1 631 49 50 LEU N N 121.772000 0.029 1 632 50 51 PHE H H 8.980000 0.004 1 633 50 51 PHE HA H 3.658000 0.010 1 634 50 51 PHE HB2 H 2.996000 0.019 2 635 50 51 PHE HB3 H 3.229000 0.011 2 636 50 51 PHE HD1 H 7.139000 0.005 1 637 50 51 PHE HD2 H 7.139000 0.005 1 638 50 51 PHE HE1 H 7.129000 0.013 1 639 50 51 PHE HE2 H 7.129000 0.013 1 640 50 51 PHE HZ H 7.109000 0.005 1 641 50 51 PHE C C 176.332000 0.073 1 642 50 51 PHE CA C 63.449000 0.029 1 643 50 51 PHE CB C 39.835000 0.047 1 644 50 51 PHE CD1 C 130.039000 0.022 1 645 50 51 PHE CD2 C 130.039000 0.022 1 646 50 51 PHE CE1 C 131.635000 0.059 1 647 50 51 PHE CE2 C 131.635000 0.059 1 648 50 51 PHE CG C 138.274000 0.000 1 649 50 51 PHE CZ C 128.439000 0.024 1 650 50 51 PHE N N 119.328000 0.008 1 651 51 52 GLU H H 7.839000 0.006 1 652 51 52 GLU HA H 3.972000 0.011 1 653 51 52 GLU HB2 H 2.126000 0.009 1 654 51 52 GLU HB3 H 2.126000 0.009 1 655 51 52 GLU HG2 H 2.348000 0.015 2 656 51 52 GLU HG3 H 2.477000 0.008 2 657 51 52 GLU C C 178.434000 0.059 1 658 51 52 GLU CA C 59.036000 0.019 1 659 51 52 GLU CB C 29.439000 0.037 1 660 51 52 GLU CD C 183.776000 0.014 1 661 51 52 GLU CG C 36.339000 0.019 1 662 51 52 GLU N N 115.750000 0.016 1 663 52 53 GLU H H 7.700000 0.007 1 664 52 53 GLU HA H 3.904000 0.011 1 665 52 53 GLU HB2 H 2.054000 0.009 2 666 52 53 GLU HB3 H 2.098000 0.007 2 667 52 53 GLU HG2 H 2.011000 0.040 2 668 52 53 GLU HG3 H 2.260000 0.012 2 669 52 53 GLU C C 178.210000 0.062 1 670 52 53 GLU CA C 58.596000 0.035 1 671 52 53 GLU CB C 29.447000 0.028 1 672 52 53 GLU CD C 182.898000 0.020 1 673 52 53 GLU CG C 35.723000 0.014 1 674 52 53 GLU N N 118.299000 0.036 1 675 53 54 LEU H H 7.888000 0.008 1 676 53 54 LEU HA H 4.164000 0.010 1 677 53 54 LEU HB2 H 1.136000 0.011 2 678 53 54 LEU HB3 H 1.660000 0.014 2 679 53 54 LEU HD1 H 0.821000 0.003 1 680 53 54 LEU HD2 H 0.759000 0.031 1 681 53 54 LEU HG H 2.034000 0.014 1 682 53 54 LEU C C 179.358000 0.007 1 683 53 54 LEU CA C 55.693000 0.020 1 684 53 54 LEU CB C 43.493000 0.022 1 685 53 54 LEU CD1 C 26.826000 0.003 1 686 53 54 LEU CD2 C 23.290000 0.017 1 687 53 54 LEU CG C 26.570000 0.059 1 688 53 54 LEU N N 115.590000 0.073 1 689 54 55 ASP H H 8.027000 0.006 1 690 54 55 ASP HA H 4.555000 0.009 1 691 54 55 ASP HB2 H 1.599000 0.008 2 692 54 55 ASP HB3 H 2.527000 0.008 2 693 54 55 ASP C C 177.191000 0.041 1 694 54 55 ASP CA C 52.940000 0.042 1 695 54 55 ASP CB C 38.175000 0.026 1 696 54 55 ASP CG C 179.464000 0.020 1 697 54 55 ASP N N 118.026000 0.039 1 698 55 56 LYS H H 8.053000 0.013 1 699 55 56 LYS HA H 4.065000 0.009 1 700 55 56 LYS HB2 H 1.883000 0.010 1 701 55 56 LYS HB3 H 1.883000 0.010 1 702 55 56 LYS HD2 H 1.734000 0.012 1 703 55 56 LYS HD3 H 1.734000 0.012 1 704 55 56 LYS HE2 H 3.103000 0.011 1 705 55 56 LYS HE3 H 3.103000 0.011 1 706 55 56 LYS HG2 H 1.506000 0.019 2 707 55 56 LYS HG3 H 1.611000 0.004 2 708 55 56 LYS C C 178.136000 0.045 1 709 55 56 LYS CA C 58.283000 0.061 1 710 55 56 LYS CB C 33.032000 0.028 1 711 55 56 LYS CD C 28.745000 0.029 1 712 55 56 LYS CE C 42.189000 0.037 1 713 55 56 LYS CG C 24.865000 0.026 1 714 55 56 LYS N N 126.541000 0.088 1 715 55 56 LYS NZ N 32.403000 0.000 1 716 56 57 ASN H H 7.933000 0.010 1 717 56 57 ASN HA H 4.828000 0.008 1 718 56 57 ASN HB2 H 2.856000 0.014 2 719 56 57 ASN HB3 H 3.311000 0.008 2 720 56 57 ASN HD21 H 6.621000 0.004 2 721 56 57 ASN HD22 H 8.027000 0.004 2 722 56 57 ASN C C 176.309000 0.076 1 723 56 57 ASN CA C 51.743000 0.000 1 724 56 57 ASN CB C 36.944000 0.014 1 725 56 57 ASN CG C 178.093000 0.006 1 726 56 57 ASN N N 112.128000 0.026 1 727 56 57 ASN ND2 N 113.705000 0.059 1 728 57 58 GLY H H 7.605000 0.006 1 729 57 58 GLY HA2 H 3.847000 0.008 1 730 57 58 GLY HA3 H 3.847000 0.008 1 731 57 58 GLY C C 174.894000 0.030 1 732 57 58 GLY CA C 47.840000 0.005 1 733 57 58 GLY N N 109.207000 0.055 1 734 58 59 ASP H H 8.235000 0.007 1 735 58 59 ASP HA H 4.645000 0.013 1 736 58 59 ASP HB2 H 2.460000 0.008 2 737 58 59 ASP HB3 H 3.147000 0.008 2 738 58 59 ASP C C 177.693000 0.017 1 739 58 59 ASP CA C 53.047000 0.000 1 740 58 59 ASP CB C 40.448000 0.029 1 741 58 59 ASP CG C 182.615000 0.006 1 742 58 59 ASP N N 118.731000 0.036 1 743 59 60 GLY H H 10.504000 0.006 1 744 59 60 GLY HA2 H 3.717000 0.005 2 745 59 60 GLY HA3 H 4.279000 0.008 2 746 59 60 GLY C C 172.986000 0.015 1 747 59 60 GLY CA C 46.119000 0.027 1 748 59 60 GLY N N 113.185000 0.015 1 749 60 61 GLU H H 7.774000 0.008 1 750 60 61 GLU HA H 5.132000 0.008 1 751 60 61 GLU HB2 H 1.430000 0.008 2 752 60 61 GLU HB3 H 1.924000 0.027 2 753 60 61 GLU HG2 H 2.007000 0.010 2 754 60 61 GLU HG3 H 2.170000 0.010 2 755 60 61 GLU C C 175.914000 0.032 1 756 60 61 GLU CA C 53.754000 0.021 1 757 60 61 GLU CB C 34.404000 0.017 1 758 60 61 GLU CD C 181.287000 0.007 1 759 60 61 GLU CG C 34.399000 0.032 1 760 60 61 GLU N N 118.194000 0.031 1 761 61 62 VAL H H 10.335000 0.005 1 762 61 62 VAL HA H 5.113000 0.010 1 763 61 62 VAL HB H 2.348000 0.007 1 764 61 62 VAL HG1 H 1.250000 0.008 1 765 61 62 VAL HG2 H 0.490000 0.005 1 766 61 62 VAL C C 175.683000 0.019 1 767 61 62 VAL CA C 61.235000 0.038 1 768 61 62 VAL CB C 33.332000 0.022 1 769 61 62 VAL CG1 C 22.329000 0.035 1 770 61 62 VAL CG2 C 23.684000 0.026 1 771 61 62 VAL N N 126.493000 0.013 1 772 62 63 SER H H 9.558000 0.004 1 773 62 63 SER HA H 4.886000 0.009 1 774 62 63 SER HB2 H 4.220000 0.008 2 775 62 63 SER HB3 H 4.522000 0.012 2 776 62 63 SER C C 175.079000 0.030 1 777 62 63 SER CA C 57.258000 0.010 1 778 62 63 SER CB C 66.166000 0.028 1 779 62 63 SER N N 126.753000 0.048 1 780 63 64 PHE H H 9.612000 0.004 1 781 63 64 PHE HA H 3.305000 0.008 1 782 63 64 PHE HB2 H 2.470000 0.020 2 783 63 64 PHE HB3 H 2.630000 0.069 2 784 63 64 PHE HD1 H 6.500000 0.008 1 785 63 64 PHE HD2 H 6.500000 0.008 1 786 63 64 PHE HE1 H 7.138000 0.012 1 787 63 64 PHE HE2 H 7.138000 0.012 1 788 63 64 PHE HZ H 7.349000 0.012 1 789 63 64 PHE C C 177.722000 0.006 1 790 63 64 PHE CA C 61.643000 0.015 1 791 63 64 PHE CB C 38.123000 0.028 1 792 63 64 PHE CD1 C 131.948000 0.026 1 793 63 64 PHE CD2 C 131.948000 0.026 1 794 63 64 PHE CE1 C 130.707000 0.036 1 795 63 64 PHE CE2 C 130.707000 0.036 1 796 63 64 PHE CG C 139.231000 0.009 1 797 63 64 PHE CZ C 129.330000 0.040 1 798 63 64 PHE N N 123.186000 0.016 1 799 64 65 GLU H H 8.448000 0.003 1 800 64 65 GLU HA H 3.881000 0.012 1 801 64 65 GLU HB2 H 1.903000 0.011 2 802 64 65 GLU HB3 H 2.055000 0.005 2 803 64 65 GLU HG2 H 2.245000 0.007 1 804 64 65 GLU HG3 H 2.245000 0.007 1 805 64 65 GLU C C 180.492000 0.003 1 806 64 65 GLU CA C 59.809000 0.037 1 807 64 65 GLU CB C 29.408000 0.038 1 808 64 65 GLU CD C 183.817000 0.000 1 809 64 65 GLU CG C 36.660000 0.037 1 810 64 65 GLU N N 118.434000 0.017 1 811 65 66 GLU H H 8.002000 0.016 1 812 65 66 GLU HA H 4.080000 0.009 1 813 65 66 GLU HB2 H 2.360000 0.006 2 814 65 66 GLU HB3 H 2.573000 0.009 2 815 65 66 GLU HG2 H 2.375000 0.004 2 816 65 66 GLU HG3 H 2.587000 0.006 2 817 65 66 GLU C C 179.645000 0.011 1 818 65 66 GLU CA C 58.707000 0.004 1 819 65 66 GLU CB C 29.825000 0.011 1 820 65 66 GLU CD C 187.587000 0.021 1 821 65 66 GLU CG C 37.879000 0.012 1 822 65 66 GLU N N 121.369000 0.058 1 823 66 67 PHE H H 8.895000 0.017 1 824 66 67 PHE HA H 3.974000 0.008 1 825 66 67 PHE HB2 H 3.137000 0.017 2 826 66 67 PHE HB3 H 3.284000 0.031 2 827 66 67 PHE HD1 H 6.925000 0.011 1 828 66 67 PHE HD2 H 6.925000 0.011 1 829 66 67 PHE HE1 H 7.162000 0.007 1 830 66 67 PHE HE2 H 7.162000 0.007 1 831 66 67 PHE HZ H 7.037000 0.031 1 832 66 67 PHE C C 175.975000 0.017 1 833 66 67 PHE CA C 60.007000 0.040 1 834 66 67 PHE CB C 40.165000 0.027 1 835 66 67 PHE CD1 C 132.287000 0.023 1 836 66 67 PHE CD2 C 132.287000 0.023 1 837 66 67 PHE CE1 C 132.900000 0.039 1 838 66 67 PHE CE2 C 132.900000 0.039 1 839 66 67 PHE CG C 139.958000 0.002 1 840 66 67 PHE CZ C 128.323000 0.060 1 841 66 67 PHE N N 119.660000 0.011 1 842 67 68 GLN H H 7.586000 0.007 1 843 67 68 GLN HA H 3.494000 0.008 1 844 67 68 GLN HB2 H 1.899000 0.003 2 845 67 68 GLN HB3 H 1.949000 0.013 2 846 67 68 GLN HE21 H 5.713000 0.018 2 847 67 68 GLN HE22 H 6.137000 0.006 2 848 67 68 GLN HG2 H 2.158000 0.002 2 849 67 68 GLN HG3 H 2.352000 0.014 2 850 67 68 GLN C C 177.540000 0.034 1 851 67 68 GLN CA C 57.860000 0.020 1 852 67 68 GLN CB C 27.675000 0.057 1 853 67 68 GLN CD C 179.405000 0.007 1 854 67 68 GLN CG C 33.420000 0.041 1 855 67 68 GLN N N 115.409000 0.012 1 856 67 68 GLN NE2 N 111.668000 0.049 1 857 68 69 VAL H H 7.093000 0.005 1 858 68 69 VAL HA H 3.584000 0.010 1 859 68 69 VAL HB H 1.955000 0.012 1 860 68 69 VAL HG1 H 0.832000 0.009 1 861 68 69 VAL HG2 H 1.025000 0.010 1 862 68 69 VAL C C 177.869000 0.002 1 863 68 69 VAL CA C 65.648000 0.045 1 864 68 69 VAL CB C 31.972000 0.033 1 865 68 69 VAL CG1 C 20.807000 0.525 1 866 68 69 VAL CG2 C 22.793000 0.032 1 867 68 69 VAL N N 117.702000 0.024 1 868 69 70 LEU H H 7.131000 0.009 1 869 69 70 LEU HA H 3.788000 0.008 1 870 69 70 LEU HB2 H 1.302000 0.013 1 871 69 70 LEU HB3 H 1.302000 0.013 1 872 69 70 LEU HD1 H 0.720000 0.009 1 873 69 70 LEU HD2 H 0.587000 0.003 1 874 69 70 LEU HG H 1.223000 0.015 1 875 69 70 LEU C C 177.977000 0.019 1 876 69 70 LEU CA C 56.839000 0.043 1 877 69 70 LEU CB C 41.364000 0.021 1 878 69 70 LEU CD1 C 24.310000 0.009 1 879 69 70 LEU CD2 C 25.279000 0.028 1 880 69 70 LEU CG C 26.720000 0.042 1 881 69 70 LEU N N 120.347000 0.013 1 882 70 71 VAL H H 7.005000 0.004 1 883 70 71 VAL HA H 3.114000 0.014 1 884 70 71 VAL HB H 1.964000 0.005 1 885 70 71 VAL HG1 H 0.776000 0.007 1 886 70 71 VAL HG2 H 0.630000 0.006 1 887 70 71 VAL C C 177.817000 0.047 1 888 70 71 VAL CA C 66.132000 0.045 1 889 70 71 VAL CB C 31.180000 0.026 1 890 70 71 VAL CG1 C 21.222000 0.023 1 891 70 71 VAL CG2 C 22.884000 0.024 1 892 70 71 VAL N N 116.529000 0.048 1 893 71 72 LYS H H 7.401000 0.005 1 894 71 72 LYS HA H 3.991000 0.010 1 895 71 72 LYS HB2 H 1.761000 0.013 2 896 71 72 LYS HB3 H 1.829000 0.010 2 897 71 72 LYS HD2 H 1.605000 0.017 1 898 71 72 LYS HD3 H 1.605000 0.017 1 899 71 72 LYS HE2 H 2.911000 0.007 1 900 71 72 LYS HE3 H 2.911000 0.007 1 901 71 72 LYS HG2 H 1.403000 0.007 2 902 71 72 LYS HG3 H 1.488000 0.008 2 903 71 72 LYS C C 177.969000 0.037 1 904 71 72 LYS CA C 58.589000 0.022 1 905 71 72 LYS CB C 32.200000 0.029 1 906 71 72 LYS CD C 29.058000 0.009 1 907 71 72 LYS CE C 42.084000 0.039 1 908 71 72 LYS CG C 25.149000 0.033 1 909 71 72 LYS N N 117.955000 0.014 1 910 71 72 LYS NZ N 32.511000 0.000 1 911 72 73 LYS H H 7.447000 0.008 1 912 72 73 LYS HA H 4.124000 0.012 1 913 72 73 LYS HB2 H 1.841000 0.007 1 914 72 73 LYS HB3 H 1.841000 0.007 1 915 72 73 LYS HD2 H 1.373000 0.020 2 916 72 73 LYS HD3 H 1.601000 0.004 2 917 72 73 LYS HE2 H 2.727000 0.013 2 918 72 73 LYS HE3 H 2.826000 0.010 2 919 72 73 LYS HG2 H 1.473000 0.016 2 920 72 73 LYS HG3 H 1.538000 0.017 2 921 72 73 LYS C C 177.935000 0.042 1 922 72 73 LYS CA C 57.931000 0.030 1 923 72 73 LYS CB C 33.321000 0.022 1 924 72 73 LYS CD C 29.508000 0.034 1 925 72 73 LYS CE C 41.689000 0.032 1 926 72 73 LYS CG C 25.198000 0.070 1 927 72 73 LYS N N 117.081000 0.005 1 928 72 73 LYS NZ N 32.468000 0.005 1 929 73 74 ILE H H 7.401000 0.004 1 930 73 74 ILE HA H 4.020000 0.012 1 931 73 74 ILE HB H 1.753000 0.009 1 932 73 74 ILE HD1 H 0.189000 0.005 1 933 73 74 ILE HG12 H 0.710000 0.009 2 934 73 74 ILE HG13 H 1.206000 0.003 2 935 73 74 ILE HG2 H 0.598000 0.012 1 936 73 74 ILE C C 176.234000 0.002 1 937 73 74 ILE CA C 62.186000 0.030 1 938 73 74 ILE CB C 38.372000 0.037 1 939 73 74 ILE CD1 C 13.399000 0.043 1 940 73 74 ILE CG1 C 27.008000 0.023 1 941 73 74 ILE CG2 C 17.978000 0.037 1 942 73 74 ILE N N 114.523000 0.016 1 943 74 75 SER H H 7.769000 0.004 1 944 74 75 SER HA H 4.507000 0.009 1 945 74 75 SER HB2 H 3.878000 0.008 1 946 74 75 SER HB3 H 3.878000 0.008 1 947 74 75 SER C C 173.317000 0.021 1 948 74 75 SER CA C 58.628000 0.023 1 949 74 75 SER CB C 63.966000 0.041 1 950 74 75 SER N N 117.324000 0.061 1 951 75 76 GLN H H 7.642000 0.005 1 952 75 76 GLN HA H 4.144000 0.023 1 953 75 76 GLN HB2 H 1.949000 0.006 2 954 75 76 GLN HB3 H 2.109000 0.005 2 955 75 76 GLN HE21 H 6.794000 0.005 2 956 75 76 GLN HE22 H 7.503000 0.012 2 957 75 76 GLN HG2 H 2.316000 0.009 1 958 75 76 GLN HG3 H 2.316000 0.009 1 959 75 76 GLN C C 180.378000 0.013 1 960 75 76 GLN CA C 58.157000 0.000 1 961 75 76 GLN CB C 30.434000 0.025 1 962 75 76 GLN CD C 181.306000 0.018 1 963 75 76 GLN CG C 34.375000 0.038 1 964 75 76 GLN N N 126.266000 0.026 1 965 75 76 GLN NE2 N 112.090000 0.025 1 stop_ save_