data_18557 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ca2+-bound CaBP7 N-terminal doman ; _BMRB_accession_number 18557 _BMRB_flat_file_name bmr18557.str _Entry_type original _Submission_date 2012-06-29 _Accession_date 2012-06-29 _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 McCue Hannah V. . 2 Patel Pryank . . 3 Herbert Andrew P. . 4 Lian Lu-Yun . . 5 Burgoyne Robert D. . 6 Haynes Lee P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "13C chemical shifts" 377 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-09-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the Ca2+-bound N-terminal domain of CaBP7: a regulator of golgi trafficking.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22989873 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McCue Hannah V. . 2 Patel Pryank . . 3 Herbert Andrew P. . 4 Lian Lu-Yun . . 5 Burgoyne Robert D. . 6 Haynes Lee P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38231 _Page_last 38243 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca2+-bound CaBP7 N-terminal doman' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CaBP7 N-terminal doman' $CaBP7_N-terminal_Domain 'Calcium ion 1' $entity_CA 'Calcium ion 2' $entity_CA 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_CaBP7_N-terminal_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaBP7_N-terminal_Domain _Molecular_mass 11400.962 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MPFHPVTAALMYRGIYTVPN LLSEQRPVDIPEDELEEIRE AFKVFDRDGNGFISKQELGT AMRSLGYMPNEVELEVIIQR LDMDGDGQVDFEEFVTLLGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 PHE 4 4 HIS 5 5 PRO 6 6 VAL 7 7 THR 8 8 ALA 9 9 ALA 10 10 LEU 11 11 MET 12 12 TYR 13 13 ARG 14 14 GLY 15 15 ILE 16 16 TYR 17 17 THR 18 18 VAL 19 19 PRO 20 20 ASN 21 21 LEU 22 22 LEU 23 23 SER 24 24 GLU 25 25 GLN 26 26 ARG 27 27 PRO 28 28 VAL 29 29 ASP 30 30 ILE 31 31 PRO 32 32 GLU 33 33 ASP 34 34 GLU 35 35 LEU 36 36 GLU 37 37 GLU 38 38 ILE 39 39 ARG 40 40 GLU 41 41 ALA 42 42 PHE 43 43 LYS 44 44 VAL 45 45 PHE 46 46 ASP 47 47 ARG 48 48 ASP 49 49 GLY 50 50 ASN 51 51 GLY 52 52 PHE 53 53 ILE 54 54 SER 55 55 LYS 56 56 GLN 57 57 GLU 58 58 LEU 59 59 GLY 60 60 THR 61 61 ALA 62 62 MET 63 63 ARG 64 64 SER 65 65 LEU 66 66 GLY 67 67 TYR 68 68 MET 69 69 PRO 70 70 ASN 71 71 GLU 72 72 VAL 73 73 GLU 74 74 LEU 75 75 GLU 76 76 VAL 77 77 ILE 78 78 ILE 79 79 GLN 80 80 ARG 81 81 LEU 82 82 ASP 83 83 MET 84 84 ASP 85 85 GLY 86 86 ASP 87 87 GLY 88 88 GLN 89 89 VAL 90 90 ASP 91 91 PHE 92 92 GLU 93 93 GLU 94 94 PHE 95 95 VAL 96 96 THR 97 97 LEU 98 98 LEU 99 99 GLY 100 100 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LV7 "Solution Structure Of Ca2+-Bound Cabp7 N-Terminal Doman" 100.00 100 100.00 100.00 1.32e-64 EMBL CAG08146 "unnamed protein product, partial [Tetraodon nigroviridis]" 64.00 179 98.44 98.44 1.86e-35 EMBL CDQ61254 "unnamed protein product [Oncorhynchus mykiss]" 66.00 227 96.97 96.97 1.62e-35 EMBL CDQ73336 "unnamed protein product [Oncorhynchus mykiss]" 64.00 201 98.44 98.44 1.94e-35 GB AAH51805 "Calcium binding protein 7 [Homo sapiens]" 100.00 215 100.00 100.00 4.29e-65 GB AAH81959 "Calcium binding protein 7 [Rattus norvegicus]" 100.00 215 100.00 100.00 4.29e-65 GB AAI04357 "Calcium binding protein 7 [Mus musculus]" 100.00 215 100.00 100.00 4.29e-65 GB AAI04358 "Calcium binding protein 7 [Mus musculus]" 100.00 215 100.00 100.00 4.29e-65 GB AAL14997 "calcium-binding protein CaBP7 [Mus musculus]" 100.00 215 100.00 100.00 4.29e-65 REF NP_001007731 "calcium-binding protein 7 [Rattus norvegicus]" 100.00 215 100.00 100.00 4.29e-65 REF NP_620398 "calcium-binding protein 7 [Mus musculus]" 100.00 215 100.00 100.00 4.29e-65 REF NP_872333 "calcium-binding protein 7 [Homo sapiens]" 100.00 215 100.00 100.00 4.29e-65 REF XP_001234278 "PREDICTED: calcium-binding protein 7 [Gallus gallus]" 64.00 193 100.00 100.00 3.16e-36 REF XP_002707748 "PREDICTED: calcium-binding protein 7 [Bos taurus]" 64.00 288 100.00 100.00 1.08e-34 SP Q66H96 "RecName: Full=Calcium-binding protein 7; Short=CaBP7; AltName: Full=Calneuron II; AltName: Full=Calneuron-2" 100.00 215 100.00 100.00 4.29e-65 SP Q866X0 "RecName: Full=Calcium-binding protein 7; Short=CaBP7; AltName: Full=Calneuron II; AltName: Full=Calneuron-2" 100.00 215 100.00 100.00 4.29e-65 SP Q86V35 "RecName: Full=Calcium-binding protein 7; Short=CaBP7; AltName: Full=Calneuron II; AltName: Full=Calneuron-2" 100.00 215 100.00 100.00 4.29e-65 SP Q91ZM8 "RecName: Full=Calcium-binding protein 7; Short=CaBP7; AltName: Full=Calneuron II; AltName: Full=Calneuron-2" 100.00 215 100.00 100.00 4.29e-65 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . 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 'not present' _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 $CaBP7_N-terminal_Domain Humans 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CaBP7_N-terminal_Domain 'recombinant technology' . Escherichia coli . 'pE-Sumo Vector, T7, Kan' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_CaBP7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaBP7_N-terminal_Domain . mM 0.2 1.0 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_15N_CaBP7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaBP7_N-terminal_Domain . mM 0.2 1.0 [U-15N] H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_15N_CaBP7_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaBP7_N-terminal_Domain 0.4 mM [U-15N] D2O 100 % [U-2H] stop_ save_ save_15N_CaBP7_Pf1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaBP7_N-terminal_Domain 0.4 mM [U-15N] 'Pf1 phage' 20 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _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 $15N_CaBP7 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C-15N_CaBP7 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_CaBP7 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_CaBP7 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N_CaBP7 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_CaBP7 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C-15N_CaBP7 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N_CaBP7 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N_CaBP7 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C-15N_CaBP7 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_CaBP7 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C-15N_CaBP7 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C-15N_CaBP7 save_ save_3D_HN(COCA)CB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $13C-15N_CaBP7 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_CaBP7_D2O save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_CaBP7_Pf1 save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Saveframe_category sample_conditions _Details '20 mM HEPES, 50 mM NaCl, 30 mM octyl-glucoside, pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HN(COCA)CB' stop_ loop_ _Sample_label $15N_CaBP7 $13C-15N_CaBP7 stop_ _Sample_conditions_label $sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CaBP7 N-terminal doman' _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 13 13 ARG HA H 4.205 0.000 1 2 13 13 ARG HB2 H 1.757 0.000 1 3 13 13 ARG HB3 H 1.757 0.000 1 4 13 13 ARG C C 176.671 0.000 1 5 14 14 GLY H H 7.898 0.004 1 6 14 14 GLY HA2 H 3.863 0.003 1 7 14 14 GLY HA3 H 3.882 0.016 1 8 14 14 GLY C C 174.063 0.019 1 9 14 14 GLY CA C 45.655 0.064 1 10 14 14 GLY N N 107.941 0.024 1 11 15 15 ILE H H 7.764 0.005 1 12 15 15 ILE HA H 4.097 0.003 1 13 15 15 ILE HB H 1.740 0.004 1 14 15 15 ILE HG12 H 1.022 0.003 1 15 15 15 ILE HG13 H 1.219 0.011 1 16 15 15 ILE HG2 H 0.775 0.004 1 17 15 15 ILE HD1 H 0.770 0.004 1 18 15 15 ILE C C 175.585 0.000 1 19 15 15 ILE CA C 61.648 0.055 1 20 15 15 ILE CB C 38.688 0.142 1 21 15 15 ILE CG1 C 26.833 0.075 1 22 15 15 ILE CG2 C 17.422 0.026 1 23 15 15 ILE CD1 C 12.986 0.003 1 24 15 15 ILE N N 118.783 0.068 1 25 16 16 TYR H H 7.994 0.004 1 26 16 16 TYR HA H 4.641 0.000 1 27 16 16 TYR HB2 H 2.819 0.000 1 28 16 16 TYR HB3 H 3.045 0.000 1 29 16 16 TYR HD1 H 7.023 0.000 3 30 16 16 TYR HD2 H 7.023 0.000 3 31 16 16 TYR HE1 H 6.739 0.000 3 32 16 16 TYR HE2 H 6.739 0.000 3 33 16 16 TYR C C 175.515 0.003 1 34 16 16 TYR CA C 57.747 0.082 1 35 16 16 TYR CB C 38.964 0.022 1 36 16 16 TYR CD1 C 132.788 0.000 3 37 16 16 TYR CD2 C 132.788 0.000 3 38 16 16 TYR CE1 C 118.057 0.000 3 39 16 16 TYR CE2 C 118.057 0.000 3 40 16 16 TYR N N 121.496 0.029 1 41 17 17 THR H H 7.840 0.007 1 42 17 17 THR C C 173.807 0.015 1 43 17 17 THR CA C 61.575 0.046 1 44 17 17 THR CB C 70.047 0.055 1 45 17 17 THR N N 115.441 0.058 1 46 18 18 VAL H H 8.021 0.006 1 47 18 18 VAL HA H 4.279 0.000 1 48 18 18 VAL HB H 2.051 0.000 1 49 18 18 VAL HG1 H 0.954 0.000 1 50 18 18 VAL HG2 H 0.954 0.000 1 51 18 18 VAL C C 174.436 0.000 1 52 18 18 VAL CA C 60.581 0.000 1 53 18 18 VAL CB C 32.286 0.000 1 54 18 18 VAL CG1 C 21.406 0.000 1 55 18 18 VAL CG2 C 21.406 0.000 1 56 18 18 VAL N N 122.970 0.035 1 57 19 19 PRO HA H 4.334 0.000 1 58 19 19 PRO HB2 H 1.834 0.000 1 59 19 19 PRO HB3 H 2.250 0.000 1 60 19 19 PRO HD2 H 3.617 0.000 1 61 19 19 PRO HD3 H 3.866 0.000 1 62 19 19 PRO C C 176.538 0.000 1 63 19 19 PRO CA C 63.583 0.039 1 64 19 19 PRO CB C 31.969 0.011 1 65 19 19 PRO CD C 50.987 0.000 1 66 20 20 ASN H H 8.318 0.003 1 67 20 20 ASN HA H 4.616 0.006 1 68 20 20 ASN HB2 H 2.772 0.017 1 69 20 20 ASN HB3 H 2.800 0.011 1 70 20 20 ASN HD21 H 6.854 0.000 1 71 20 20 ASN HD22 H 7.570 0.000 1 72 20 20 ASN C C 175.396 0.007 1 73 20 20 ASN CA C 53.451 0.107 1 74 20 20 ASN CB C 38.590 0.027 1 75 20 20 ASN N N 117.540 0.025 1 76 20 20 ASN ND2 N 112.566 0.000 1 77 21 21 LEU H H 8.105 0.002 1 78 21 21 LEU HA H 4.262 0.000 1 79 21 21 LEU HB2 H 1.601 0.000 1 80 21 21 LEU HB3 H 1.601 0.000 1 81 21 21 LEU HG H 1.589 0.000 1 82 21 21 LEU HD1 H 0.892 0.000 1 83 21 21 LEU HD2 H 0.834 0.000 1 84 21 21 LEU C C 177.326 0.015 1 85 21 21 LEU CA C 55.888 0.027 1 86 21 21 LEU CB C 42.343 0.024 1 87 21 21 LEU CG C 26.917 0.000 1 88 21 21 LEU CD1 C 24.905 0.000 1 89 21 21 LEU CD2 C 23.824 0.000 1 90 21 21 LEU N N 121.810 0.029 1 91 22 22 LEU H H 8.078 0.002 1 92 22 22 LEU HA H 4.330 0.000 1 93 22 22 LEU HB2 H 1.629 0.000 1 94 22 22 LEU HB3 H 1.629 0.000 1 95 22 22 LEU HG H 1.591 0.000 1 96 22 22 LEU HD1 H 0.895 0.000 1 97 22 22 LEU HD2 H 0.837 0.000 1 98 22 22 LEU C C 177.444 0.016 1 99 22 22 LEU CA C 55.351 0.078 1 100 22 22 LEU CB C 42.043 0.063 1 101 22 22 LEU CG C 26.966 0.000 1 102 22 22 LEU CD1 C 24.980 0.000 1 103 22 22 LEU CD2 C 23.669 0.000 1 104 22 22 LEU N N 120.460 0.024 1 105 23 23 SER H H 7.979 0.006 1 106 23 23 SER HA H 4.354 0.000 1 107 23 23 SER HB2 H 3.821 0.001 1 108 23 23 SER HB3 H 3.874 0.001 1 109 23 23 SER C C 174.608 0.030 1 110 23 23 SER CA C 58.707 0.043 1 111 23 23 SER CB C 63.857 0.029 1 112 23 23 SER N N 115.055 0.044 1 113 24 24 GLU H H 8.261 0.004 1 114 24 24 GLU HA H 4.266 0.005 1 115 24 24 GLU HB2 H 1.958 0.054 1 116 24 24 GLU HB3 H 2.042 0.015 1 117 24 24 GLU HG2 H 2.228 0.020 1 118 24 24 GLU HG3 H 2.233 0.013 1 119 24 24 GLU C C 176.214 0.007 1 120 24 24 GLU CA C 56.688 0.046 1 121 24 24 GLU CB C 30.256 0.063 1 122 24 24 GLU CG C 36.270 0.003 1 123 24 24 GLU N N 121.748 0.039 1 124 25 25 GLN H H 8.198 0.003 1 125 25 25 GLN HA H 4.290 0.004 1 126 25 25 GLN HB2 H 1.952 0.025 1 127 25 25 GLN HB3 H 2.043 0.015 1 128 25 25 GLN HG2 H 2.316 0.002 1 129 25 25 GLN HG3 H 2.315 0.002 1 130 25 25 GLN HE21 H 6.781 0.000 1 131 25 25 GLN HE22 H 7.492 0.000 1 132 25 25 GLN C C 175.428 0.002 1 133 25 25 GLN CA C 55.727 0.038 1 134 25 25 GLN CB C 29.392 0.102 1 135 25 25 GLN CG C 33.867 0.024 1 136 25 25 GLN N N 120.289 0.042 1 137 25 25 GLN NE2 N 112.329 0.000 1 138 26 26 ARG H H 8.252 0.007 1 139 26 26 ARG HA H 4.605 0.001 1 140 26 26 ARG HB2 H 1.708 0.003 1 141 26 26 ARG HB3 H 1.821 0.002 1 142 26 26 ARG HG2 H 1.642 0.002 1 143 26 26 ARG HG3 H 1.642 0.002 1 144 26 26 ARG HD2 H 3.185 0.005 1 145 26 26 ARG HD3 H 3.185 0.004 1 146 26 26 ARG C C 174.138 0.000 1 147 26 26 ARG CA C 54.006 0.028 1 148 26 26 ARG CB C 30.367 0.088 1 149 26 26 ARG CG C 26.896 0.000 1 150 26 26 ARG CD C 43.420 0.044 1 151 26 26 ARG N N 123.318 0.063 1 152 27 27 PRO HA H 4.437 0.007 1 153 27 27 PRO HB2 H 1.902 0.003 1 154 27 27 PRO HB3 H 2.261 0.003 1 155 27 27 PRO HG2 H 1.991 0.000 1 156 27 27 PRO HG3 H 1.991 0.000 1 157 27 27 PRO HD2 H 3.787 0.000 1 158 27 27 PRO HD3 H 3.610 0.000 1 159 27 27 PRO C C 176.697 0.000 1 160 27 27 PRO CA C 63.150 0.008 1 161 27 27 PRO CB C 31.937 0.000 1 162 27 27 PRO CG C 27.336 0.000 1 163 27 27 PRO CD C 50.629 0.000 1 164 28 28 VAL H H 8.023 0.008 1 165 28 28 VAL HA H 4.071 0.003 1 166 28 28 VAL HB H 2.041 0.003 1 167 28 28 VAL HG1 H 0.907 0.003 1 168 28 28 VAL HG2 H 0.906 0.003 1 169 28 28 VAL C C 175.528 0.013 1 170 28 28 VAL CA C 62.220 0.079 1 171 28 28 VAL CB C 32.908 0.088 1 172 28 28 VAL CG1 C 20.408 0.020 1 173 28 28 VAL CG2 C 21.247 0.004 1 174 28 28 VAL N N 118.463 0.076 1 175 29 29 ASP H H 8.203 0.002 1 176 29 29 ASP HA H 4.629 0.004 1 177 29 29 ASP HB2 H 2.549 0.026 1 178 29 29 ASP HB3 H 2.609 0.034 1 179 29 29 ASP C C 175.320 0.000 1 180 29 29 ASP CA C 54.003 0.081 1 181 29 29 ASP CB C 41.287 0.027 1 182 29 29 ASP N N 122.805 0.032 1 183 30 30 ILE H H 7.928 0.009 1 184 30 30 ILE HA H 4.422 0.007 1 185 30 30 ILE HB H 1.769 0.004 1 186 30 30 ILE HG12 H 1.067 0.005 1 187 30 30 ILE HG13 H 1.502 0.003 1 188 30 30 ILE HG2 H 0.925 0.002 1 189 30 30 ILE HD1 H 0.781 0.001 1 190 30 30 ILE C C 174.050 0.000 1 191 30 30 ILE CA C 58.639 0.034 1 192 30 30 ILE CB C 39.461 0.134 1 193 30 30 ILE CG1 C 27.262 0.041 1 194 30 30 ILE CG2 C 17.203 0.032 1 195 30 30 ILE CD1 C 13.218 0.080 1 196 30 30 ILE N N 122.738 0.083 1 197 31 31 PRO HA H 4.425 0.000 1 198 31 31 PRO HB2 H 1.989 0.000 1 199 31 31 PRO HB3 H 2.387 0.000 1 200 31 31 PRO HG2 H 1.980 0.000 1 201 31 31 PRO HG3 H 2.069 0.000 1 202 31 31 PRO HD2 H 3.877 0.000 1 203 31 31 PRO HD3 H 3.668 0.000 1 204 31 31 PRO C C 177.390 0.000 1 205 31 31 PRO CA C 63.089 0.026 1 206 31 31 PRO CB C 32.513 0.023 1 207 31 31 PRO CG C 27.755 0.000 1 208 31 31 PRO CD C 51.206 0.000 1 209 32 32 GLU H H 8.702 0.009 1 210 32 32 GLU HA H 4.032 0.001 1 211 32 32 GLU HB2 H 2.040 0.002 1 212 32 32 GLU HB3 H 2.040 0.002 1 213 32 32 GLU HG2 H 2.330 0.000 1 214 32 32 GLU HG3 H 2.330 0.000 1 215 32 32 GLU C C 177.501 0.000 1 216 32 32 GLU CA C 59.050 0.026 1 217 32 32 GLU CB C 29.833 0.001 1 218 32 32 GLU CG C 36.268 0.000 1 219 32 32 GLU N N 122.145 0.063 1 220 33 33 ASP H H 8.552 0.015 1 221 33 33 ASP HA H 4.475 0.000 1 222 33 33 ASP HB2 H 2.677 0.000 1 223 33 33 ASP HB3 H 2.738 0.000 1 224 33 33 ASP C C 177.857 0.004 1 225 33 33 ASP CA C 55.632 0.142 1 226 33 33 ASP CB C 40.197 0.004 1 227 33 33 ASP N N 117.867 0.068 1 228 34 34 GLU H H 7.960 0.003 1 229 34 34 GLU HA H 4.274 0.002 1 230 34 34 GLU HB2 H 2.013 0.000 1 231 34 34 GLU HB3 H 2.110 0.000 1 232 34 34 GLU HG2 H 2.288 0.000 1 233 34 34 GLU HG3 H 2.332 0.000 1 234 34 34 GLU C C 177.910 0.067 1 235 34 34 GLU CA C 58.319 0.044 1 236 34 34 GLU CB C 29.543 0.032 1 237 34 34 GLU CG C 36.254 0.000 1 238 34 34 GLU N N 121.510 0.026 1 239 35 35 LEU H H 8.173 0.008 1 240 35 35 LEU HA H 4.222 0.007 1 241 35 35 LEU HB2 H 1.720 0.017 1 242 35 35 LEU HB3 H 1.799 0.017 1 243 35 35 LEU HG H 1.669 0.009 1 244 35 35 LEU HD1 H 0.952 0.001 1 245 35 35 LEU HD2 H 1.015 0.002 1 246 35 35 LEU C C 178.655 0.006 1 247 35 35 LEU CA C 57.147 0.022 1 248 35 35 LEU CB C 41.908 0.082 1 249 35 35 LEU CG C 27.143 0.078 1 250 35 35 LEU CD1 C 24.515 0.038 1 251 35 35 LEU CD2 C 24.535 0.028 1 252 35 35 LEU N N 120.088 0.055 1 253 36 36 GLU H H 8.078 0.003 1 254 36 36 GLU HA H 4.141 0.004 1 255 36 36 GLU HB2 H 2.123 0.005 1 256 36 36 GLU HB3 H 2.243 0.004 1 257 36 36 GLU HG2 H 2.365 0.006 1 258 36 36 GLU HG3 H 2.466 0.002 1 259 36 36 GLU C C 178.810 0.000 1 260 36 36 GLU CA C 59.693 0.043 1 261 36 36 GLU CB C 29.176 0.115 1 262 36 36 GLU CG C 36.213 0.065 1 263 36 36 GLU N N 119.002 0.026 1 264 37 37 GLU H H 7.987 0.009 1 265 37 37 GLU C C 179.250 0.018 1 266 37 37 GLU CA C 59.696 0.012 1 267 37 37 GLU CB C 29.149 0.016 1 268 37 37 GLU N N 118.559 0.023 1 269 38 38 ILE H H 8.036 0.002 1 270 38 38 ILE HA H 3.974 0.006 1 271 38 38 ILE HB H 2.197 0.003 1 272 38 38 ILE HG12 H 1.919 0.005 1 273 38 38 ILE HG13 H 1.919 0.005 1 274 38 38 ILE HG2 H 1.193 0.004 1 275 38 38 ILE HD1 H 0.869 0.002 1 276 38 38 ILE C C 178.265 0.003 1 277 38 38 ILE CA C 64.950 0.056 1 278 38 38 ILE CB C 37.855 0.072 1 279 38 38 ILE CG1 C 29.580 0.027 1 280 38 38 ILE CG2 C 19.056 0.051 1 281 38 38 ILE CD1 C 13.648 0.018 1 282 38 38 ILE N N 120.209 0.035 1 283 39 39 ARG H H 8.655 0.017 1 284 39 39 ARG HA H 4.048 0.000 1 285 39 39 ARG HB2 H 1.833 0.000 1 286 39 39 ARG HB3 H 1.833 0.000 1 287 39 39 ARG HG2 H 1.497 0.000 1 288 39 39 ARG HG3 H 1.278 0.000 1 289 39 39 ARG HD2 H 2.896 0.000 1 290 39 39 ARG HD3 H 2.896 0.000 1 291 39 39 ARG C C 178.955 0.002 1 292 39 39 ARG CA C 60.265 0.011 1 293 39 39 ARG CB C 29.858 0.016 1 294 39 39 ARG CG C 28.238 0.000 1 295 39 39 ARG CD C 43.024 0.000 1 296 39 39 ARG N N 121.871 0.117 1 297 40 40 GLU H H 8.102 0.003 1 298 40 40 GLU C C 179.089 0.015 1 299 40 40 GLU CA C 59.137 0.052 1 300 40 40 GLU CB C 29.006 0.038 1 301 40 40 GLU N N 118.410 0.054 1 302 41 41 ALA H H 7.923 0.016 1 303 41 41 ALA HA H 4.125 0.006 1 304 41 41 ALA HB H 1.744 0.001 1 305 41 41 ALA C C 178.587 0.004 1 306 41 41 ALA CA C 55.184 0.037 1 307 41 41 ALA CB C 18.110 0.021 1 308 41 41 ALA N N 121.651 0.078 1 309 42 42 PHE H H 8.378 0.009 1 310 42 42 PHE HA H 3.303 0.002 1 311 42 42 PHE HB2 H 2.893 0.000 1 312 42 42 PHE HB3 H 3.257 0.002 1 313 42 42 PHE HD1 H 7.182 0.000 3 314 42 42 PHE HD2 H 7.182 0.000 3 315 42 42 PHE HE1 H 7.052 0.000 3 316 42 42 PHE HE2 H 7.052 0.000 3 317 42 42 PHE HZ H 7.137 0.000 1 318 42 42 PHE C C 177.197 0.001 1 319 42 42 PHE CA C 62.185 0.063 1 320 42 42 PHE CB C 39.546 0.042 1 321 42 42 PHE CD1 C 131.631 0.000 3 322 42 42 PHE CD2 C 131.631 0.000 3 323 42 42 PHE CE1 C 128.854 0.000 3 324 42 42 PHE CE2 C 128.854 0.000 3 325 42 42 PHE CZ C 130.329 0.000 1 326 42 42 PHE N N 118.389 0.050 1 327 43 43 LYS H H 7.847 0.008 1 328 43 43 LYS HA H 3.824 0.004 1 329 43 43 LYS HB2 H 1.896 0.005 1 330 43 43 LYS HB3 H 1.898 0.003 1 331 43 43 LYS HG2 H 1.526 0.007 1 332 43 43 LYS HG3 H 1.765 0.005 1 333 43 43 LYS HD2 H 1.655 0.004 1 334 43 43 LYS HD3 H 1.655 0.004 1 335 43 43 LYS HE2 H 2.870 0.010 1 336 43 43 LYS HE3 H 2.902 0.003 1 337 43 43 LYS C C 177.831 0.013 1 338 43 43 LYS CA C 59.288 0.059 1 339 43 43 LYS CB C 32.673 0.098 1 340 43 43 LYS CG C 25.662 0.074 1 341 43 43 LYS CD C 29.705 0.018 1 342 43 43 LYS CE C 42.252 0.000 1 343 43 43 LYS N N 116.288 0.057 1 344 44 44 VAL H H 7.314 0.006 1 345 44 44 VAL HA H 3.441 0.003 1 346 44 44 VAL HB H 2.049 0.004 1 347 44 44 VAL HG1 H 0.528 0.001 1 348 44 44 VAL HG2 H 0.986 0.003 1 349 44 44 VAL C C 177.091 0.000 1 350 44 44 VAL CA C 65.616 0.056 1 351 44 44 VAL CB C 31.123 0.065 1 352 44 44 VAL CG1 C 20.928 0.008 1 353 44 44 VAL CG2 C 22.818 0.022 1 354 44 44 VAL N N 117.688 0.056 1 355 45 45 PHE H H 7.002 0.008 1 356 45 45 PHE HA H 4.128 0.003 1 357 45 45 PHE HB2 H 2.573 0.003 1 358 45 45 PHE HB3 H 2.666 0.007 1 359 45 45 PHE HD1 H 6.534 0.000 3 360 45 45 PHE HD2 H 6.486 0.000 3 361 45 45 PHE HE1 H 6.969 0.000 3 362 45 45 PHE HE2 H 6.941 0.000 3 363 45 45 PHE C C 176.994 0.000 1 364 45 45 PHE CA C 59.599 0.036 1 365 45 45 PHE CB C 40.661 0.045 1 366 45 45 PHE CE1 C 131.410 0.000 3 367 45 45 PHE CE2 C 131.410 0.000 3 368 45 45 PHE N N 115.636 0.057 1 369 46 46 ASP H H 7.896 0.004 1 370 46 46 ASP HA H 4.527 0.001 1 371 46 46 ASP HB2 H 1.416 0.000 1 372 46 46 ASP HB3 H 2.283 0.002 1 373 46 46 ASP C C 177.090 0.000 1 374 46 46 ASP CA C 52.276 0.049 1 375 46 46 ASP CB C 38.772 0.026 1 376 46 46 ASP N N 118.004 0.050 1 377 47 47 ARG H H 7.464 0.008 1 378 47 47 ARG HA H 3.918 0.002 1 379 47 47 ARG HB2 H 1.842 0.026 1 380 47 47 ARG HB3 H 1.964 0.020 1 381 47 47 ARG HG2 H 1.706 0.002 1 382 47 47 ARG HG3 H 1.795 0.003 1 383 47 47 ARG HD2 H 3.252 0.003 1 384 47 47 ARG HD3 H 3.260 0.006 1 385 47 47 ARG C C 177.991 0.001 1 386 47 47 ARG CA C 58.738 0.043 1 387 47 47 ARG CB C 30.379 0.023 1 388 47 47 ARG CG C 27.224 0.055 1 389 47 47 ARG CD C 42.935 0.052 1 390 47 47 ARG N N 124.447 0.035 1 391 48 48 ASP H H 8.244 0.005 1 392 48 48 ASP HA H 4.590 0.001 1 393 48 48 ASP HB2 H 2.666 0.005 1 394 48 48 ASP HB3 H 3.104 0.002 1 395 48 48 ASP C C 177.802 0.000 1 396 48 48 ASP CA C 53.027 0.040 1 397 48 48 ASP CB C 39.677 0.033 1 398 48 48 ASP N N 114.297 0.042 1 399 49 49 GLY H H 7.726 0.010 1 400 49 49 GLY HA2 H 3.849 0.000 1 401 49 49 GLY HA3 H 3.849 0.000 1 402 49 49 GLY C C 175.103 0.005 1 403 49 49 GLY CA C 47.184 0.026 1 404 49 49 GLY N N 109.148 0.106 1 405 50 50 ASN H H 8.355 0.004 1 406 50 50 ASN HA H 4.638 0.003 1 407 50 50 ASN HB2 H 2.686 0.002 1 408 50 50 ASN HB3 H 3.434 0.000 1 409 50 50 ASN C C 175.950 0.002 1 410 50 50 ASN CA C 52.757 0.063 1 411 50 50 ASN CB C 38.201 0.049 1 412 50 50 ASN N N 119.674 0.042 1 413 51 51 GLY H H 10.604 0.004 1 414 51 51 GLY HA2 H 3.420 0.003 1 415 51 51 GLY HA3 H 4.036 0.005 1 416 51 51 GLY C C 172.492 0.007 1 417 51 51 GLY CA C 45.034 0.073 1 418 51 51 GLY N N 112.680 0.055 1 419 52 52 PHE H H 7.650 0.004 1 420 52 52 PHE HA H 5.113 0.004 1 421 52 52 PHE HB2 H 2.611 0.001 1 422 52 52 PHE HB3 H 2.611 0.001 1 423 52 52 PHE HD1 H 6.958 0.000 3 424 52 52 PHE HD2 H 6.965 0.000 3 425 52 52 PHE HE1 H 7.453 0.000 3 426 52 52 PHE HE2 H 7.453 0.000 3 427 52 52 PHE HZ H 7.349 0.000 1 428 52 52 PHE C C 174.798 0.014 1 429 52 52 PHE CA C 56.069 0.041 1 430 52 52 PHE CB C 43.748 0.030 1 431 52 52 PHE CD1 C 132.287 0.000 3 432 52 52 PHE CD2 C 132.288 0.000 3 433 52 52 PHE CE1 C 131.220 0.000 3 434 52 52 PHE CE2 C 131.220 0.000 3 435 52 52 PHE CZ C 129.682 0.000 1 436 52 52 PHE N N 116.085 0.040 1 437 53 53 ILE H H 10.246 0.012 1 438 53 53 ILE HA H 4.678 0.003 1 439 53 53 ILE HB H 1.835 0.004 1 440 53 53 ILE HG12 H 1.218 0.004 1 441 53 53 ILE HG13 H 0.133 0.000 1 442 53 53 ILE HG2 H 0.871 0.005 1 443 53 53 ILE HD1 H 0.271 0.002 1 444 53 53 ILE C C 175.631 0.015 1 445 53 53 ILE CA C 60.999 0.079 1 446 53 53 ILE CB C 38.741 0.094 1 447 53 53 ILE CG1 C 26.829 0.000 1 448 53 53 ILE CG2 C 17.424 0.064 1 449 53 53 ILE CD1 C 15.128 0.049 1 450 53 53 ILE N N 127.451 0.046 1 451 54 54 SER H H 8.997 0.006 1 452 54 54 SER HA H 4.874 0.006 1 453 54 54 SER HB2 H 4.006 0.003 1 454 54 54 SER HB3 H 4.470 0.000 1 455 54 54 SER C C 175.242 0.013 1 456 54 54 SER CA C 56.035 0.035 1 457 54 54 SER CB C 66.800 0.043 1 458 54 54 SER N N 123.910 0.074 1 459 55 55 LYS H H 9.411 0.003 1 460 55 55 LYS HA H 3.833 0.003 1 461 55 55 LYS HB2 H 1.872 0.005 1 462 55 55 LYS HB3 H 1.916 0.011 1 463 55 55 LYS HG2 H 1.389 0.001 1 464 55 55 LYS HG3 H 1.425 0.003 1 465 55 55 LYS HD2 H 1.757 0.003 1 466 55 55 LYS HD3 H 1.757 0.003 1 467 55 55 LYS HE2 H 2.956 0.003 1 468 55 55 LYS HE3 H 2.956 0.003 1 469 55 55 LYS C C 178.337 0.003 1 470 55 55 LYS CA C 61.105 0.051 1 471 55 55 LYS CB C 32.230 0.004 1 472 55 55 LYS CG C 25.796 0.000 1 473 55 55 LYS CD C 28.953 0.000 1 474 55 55 LYS CE C 41.882 0.035 1 475 55 55 LYS N N 121.549 0.052 1 476 56 56 GLN H H 8.380 0.003 1 477 56 56 GLN HA H 4.115 0.001 1 478 56 56 GLN HB2 H 2.022 0.015 1 479 56 56 GLN HB3 H 2.109 0.034 1 480 56 56 GLN HG2 H 2.455 0.003 1 481 56 56 GLN HG3 H 2.455 0.003 1 482 56 56 GLN HE21 H 7.600 0.000 1 483 56 56 GLN HE22 H 6.696 0.000 1 484 56 56 GLN C C 179.732 0.009 1 485 56 56 GLN CA C 59.340 0.032 1 486 56 56 GLN CB C 28.183 0.095 1 487 56 56 GLN CG C 34.223 0.005 1 488 56 56 GLN N N 117.231 0.030 1 489 56 56 GLN NE2 N 111.385 0.000 1 490 57 57 GLU H H 8.036 0.004 1 491 57 57 GLU HA H 3.995 0.000 1 492 57 57 GLU HB2 H 2.556 0.000 1 493 57 57 GLU HB3 H 2.556 0.000 1 494 57 57 GLU HG2 H 2.325 0.000 1 495 57 57 GLU HG3 H 2.325 0.000 1 496 57 57 GLU C C 179.709 0.000 1 497 57 57 GLU CA C 59.311 0.035 1 498 57 57 GLU CB C 29.294 0.007 1 499 57 57 GLU CG C 37.925 0.000 1 500 57 57 GLU N N 121.718 0.041 1 501 58 58 LEU H H 8.803 0.006 1 502 58 58 LEU HA H 4.099 0.003 1 503 58 58 LEU HB2 H 1.538 0.005 1 504 58 58 LEU HB3 H 2.029 0.003 1 505 58 58 LEU HG H 1.593 0.001 1 506 58 58 LEU HD1 H 0.835 0.003 1 507 58 58 LEU HD2 H 0.862 0.007 1 508 58 58 LEU C C 178.793 0.017 1 509 58 58 LEU CA C 58.548 0.093 1 510 58 58 LEU CB C 41.715 0.047 1 511 58 58 LEU CD1 C 26.346 0.059 1 512 58 58 LEU CD2 C 23.798 0.058 1 513 58 58 LEU N N 122.066 0.044 1 514 59 59 GLY H H 8.429 0.009 1 515 59 59 GLY HA2 H 4.040 0.004 1 516 59 59 GLY HA3 H 3.657 0.005 1 517 59 59 GLY C C 175.604 0.009 1 518 59 59 GLY CA C 48.466 0.044 1 519 59 59 GLY N N 105.377 0.044 1 520 60 60 THR H H 8.209 0.002 1 521 60 60 THR HA H 3.897 0.003 1 522 60 60 THR HB H 4.228 0.004 1 523 60 60 THR HG2 H 1.235 0.003 1 524 60 60 THR C C 176.850 0.000 1 525 60 60 THR CA C 66.929 0.076 1 526 60 60 THR CB C 68.832 0.043 1 527 60 60 THR CG2 C 21.644 0.022 1 528 60 60 THR N N 118.926 0.042 1 529 61 61 ALA H H 8.441 0.010 1 530 61 61 ALA HA H 3.987 0.002 1 531 61 61 ALA HB H 1.266 0.003 1 532 61 61 ALA C C 180.280 0.003 1 533 61 61 ALA CA C 55.316 0.042 1 534 61 61 ALA CB C 18.893 0.019 1 535 61 61 ALA N N 124.853 0.042 1 536 62 62 MET H H 8.495 0.009 1 537 62 62 MET HA H 4.035 0.003 1 538 62 62 MET HB2 H 2.169 0.017 1 539 62 62 MET HB3 H 2.225 0.009 1 540 62 62 MET HG2 H 2.401 0.003 1 541 62 62 MET HG3 H 2.879 0.005 1 542 62 62 MET C C 178.687 0.007 1 543 62 62 MET CA C 60.307 0.025 1 544 62 62 MET CB C 32.448 0.061 1 545 62 62 MET CG C 34.173 0.089 1 546 62 62 MET N N 115.771 0.070 1 547 63 63 ARG H H 8.289 0.002 1 548 63 63 ARG HA H 4.659 0.000 1 549 63 63 ARG HB2 H 1.962 0.000 1 550 63 63 ARG HB3 H 1.962 0.000 1 551 63 63 ARG HG2 H 1.938 0.000 1 552 63 63 ARG HG3 H 1.848 0.000 1 553 63 63 ARG HD2 H 3.306 0.000 1 554 63 63 ARG HD3 H 3.182 0.000 1 555 63 63 ARG C C 181.324 0.002 1 556 63 63 ARG CA C 59.302 0.042 1 557 63 63 ARG CB C 30.003 0.057 1 558 63 63 ARG CG C 28.500 0.000 1 559 63 63 ARG CD C 43.793 0.000 1 560 63 63 ARG N N 119.355 0.044 1 561 64 64 SER H H 8.093 0.005 1 562 64 64 SER HA H 4.309 0.003 1 563 64 64 SER HB2 H 4.007 0.020 1 564 64 64 SER HB3 H 4.071 0.025 1 565 64 64 SER C C 174.970 0.000 1 566 64 64 SER CA C 61.709 0.011 1 567 64 64 SER CB C 62.951 0.034 1 568 64 64 SER N N 117.896 0.055 1 569 65 65 LEU H H 7.454 0.007 1 570 65 65 LEU HA H 4.404 0.005 1 571 65 65 LEU HB2 H 1.830 0.004 1 572 65 65 LEU HB3 H 1.980 0.004 1 573 65 65 LEU HG H 1.829 0.003 1 574 65 65 LEU HD1 H 0.900 0.003 1 575 65 65 LEU HD2 H 0.895 0.007 1 576 65 65 LEU C C 176.362 0.008 1 577 65 65 LEU CA C 54.916 0.049 1 578 65 65 LEU CB C 42.793 0.101 1 579 65 65 LEU CG C 26.795 0.000 1 580 65 65 LEU CD1 C 22.904 0.034 1 581 65 65 LEU CD2 C 25.736 0.011 1 582 65 65 LEU N N 120.370 0.075 1 583 66 66 GLY H H 7.686 0.006 1 584 66 66 GLY HA2 H 3.629 0.004 1 585 66 66 GLY HA3 H 4.228 0.004 1 586 66 66 GLY C C 173.842 0.010 1 587 66 66 GLY CA C 45.127 0.075 1 588 66 66 GLY N N 104.949 0.083 1 589 67 67 TYR H H 7.926 0.007 1 590 67 67 TYR HA H 4.609 0.004 1 591 67 67 TYR HB2 H 2.618 0.004 1 592 67 67 TYR HB3 H 2.876 0.008 1 593 67 67 TYR HD1 H 7.053 0.000 3 594 67 67 TYR HD2 H 7.053 0.000 3 595 67 67 TYR HE1 H 6.742 0.000 3 596 67 67 TYR HE2 H 6.742 0.000 3 597 67 67 TYR C C 173.803 0.002 1 598 67 67 TYR CA C 57.398 0.010 1 599 67 67 TYR CB C 40.620 0.020 1 600 67 67 TYR CD1 C 132.696 0.000 3 601 67 67 TYR CD2 C 132.696 0.000 3 602 67 67 TYR CE1 C 118.015 0.000 3 603 67 67 TYR CE2 C 118.015 0.000 3 604 67 67 TYR N N 121.112 0.055 1 605 68 68 MET H H 8.343 0.007 1 606 68 68 MET C C 173.306 0.000 1 607 68 68 MET CA C 52.101 0.000 1 608 68 68 MET N N 120.954 0.069 1 609 69 69 PRO HA H 4.724 0.000 1 610 69 69 PRO HB2 H 2.022 0.000 1 611 69 69 PRO HB3 H 2.022 0.000 1 612 69 69 PRO HG2 H 1.991 0.000 1 613 69 69 PRO HG3 H 1.991 0.000 1 614 69 69 PRO HD2 H 3.874 0.000 1 615 69 69 PRO HD3 H 3.628 0.000 1 616 69 69 PRO C C 176.991 0.000 1 617 69 69 PRO CA C 62.282 0.044 1 618 69 69 PRO CB C 32.110 0.009 1 619 69 69 PRO CG C 27.460 0.000 1 620 69 69 PRO CD C 51.237 0.000 1 621 70 70 ASN H H 8.883 0.013 1 622 70 70 ASN HA H 4.865 0.002 1 623 70 70 ASN HB2 H 2.874 0.005 1 624 70 70 ASN HB3 H 3.196 0.005 1 625 70 70 ASN HD21 H 6.873 0.000 1 626 70 70 ASN HD22 H 7.590 0.000 1 627 70 70 ASN C C 175.517 0.005 1 628 70 70 ASN CA C 51.519 0.047 1 629 70 70 ASN CB C 39.224 0.038 1 630 70 70 ASN N N 120.181 0.059 1 631 70 70 ASN ND2 N 112.898 0.000 1 632 71 71 GLU H H 8.580 0.002 1 633 71 71 GLU HA H 3.930 0.008 1 634 71 71 GLU HB2 H 2.058 0.001 1 635 71 71 GLU HB3 H 2.058 0.001 1 636 71 71 GLU HG2 H 2.348 0.001 1 637 71 71 GLU HG3 H 2.348 0.001 1 638 71 71 GLU C C 178.846 0.003 1 639 71 71 GLU CA C 60.308 0.029 1 640 71 71 GLU CB C 29.570 0.049 1 641 71 71 GLU CG C 36.294 0.000 1 642 71 71 GLU N N 118.483 0.025 1 643 72 72 VAL H H 7.823 0.005 1 644 72 72 VAL HA H 3.780 0.002 1 645 72 72 VAL HB H 2.115 0.004 1 646 72 72 VAL HG1 H 0.931 0.000 1 647 72 72 VAL HG2 H 0.968 0.033 1 648 72 72 VAL C C 178.074 0.032 1 649 72 72 VAL CA C 65.943 0.078 1 650 72 72 VAL CB C 31.589 0.047 1 651 72 72 VAL CG1 C 21.277 0.000 1 652 72 72 VAL CG2 C 22.221 0.005 1 653 72 72 VAL N N 119.427 0.088 1 654 73 73 GLU H H 8.039 0.002 1 655 73 73 GLU HA H 3.887 0.003 1 656 73 73 GLU HB2 H 1.858 0.007 1 657 73 73 GLU HB3 H 2.253 0.004 1 658 73 73 GLU HG2 H 2.220 0.004 1 659 73 73 GLU HG3 H 2.434 0.004 1 660 73 73 GLU C C 178.999 0.075 1 661 73 73 GLU CA C 59.341 0.087 1 662 73 73 GLU CB C 29.890 0.054 1 663 73 73 GLU CG C 37.243 0.064 1 664 73 73 GLU N N 120.005 0.020 1 665 74 74 LEU H H 7.887 0.012 1 666 74 74 LEU HA H 3.965 0.003 1 667 74 74 LEU HB2 H 1.379 0.003 1 668 74 74 LEU HB3 H 1.903 0.006 1 669 74 74 LEU HG H 1.775 0.002 1 670 74 74 LEU HD1 H 0.806 0.002 1 671 74 74 LEU HD2 H 0.873 0.001 1 672 74 74 LEU C C 178.167 0.012 1 673 74 74 LEU CA C 57.902 0.078 1 674 74 74 LEU CB C 42.337 0.051 1 675 74 74 LEU CG C 26.783 0.065 1 676 74 74 LEU CD1 C 23.737 0.041 1 677 74 74 LEU CD2 C 25.354 0.060 1 678 74 74 LEU N N 116.496 0.071 1 679 75 75 GLU H H 7.641 0.003 1 680 75 75 GLU HA H 3.970 0.001 1 681 75 75 GLU HB2 H 2.152 0.002 1 682 75 75 GLU HB3 H 2.152 0.002 1 683 75 75 GLU HG2 H 2.277 0.007 1 684 75 75 GLU HG3 H 2.388 0.005 1 685 75 75 GLU C C 178.733 0.006 1 686 75 75 GLU CA C 59.316 0.049 1 687 75 75 GLU CB C 29.223 0.043 1 688 75 75 GLU CG C 36.130 0.081 1 689 75 75 GLU N N 117.709 0.069 1 690 76 76 VAL H H 8.025 0.002 1 691 76 76 VAL HA H 3.635 0.003 1 692 76 76 VAL HB H 2.196 0.003 1 693 76 76 VAL HG1 H 0.911 0.002 1 694 76 76 VAL HG2 H 1.066 0.001 1 695 76 76 VAL C C 178.493 0.031 1 696 76 76 VAL CA C 66.518 0.087 1 697 76 76 VAL CB C 31.631 0.072 1 698 76 76 VAL CG1 C 21.410 0.042 1 699 76 76 VAL CG2 C 22.822 0.020 1 700 76 76 VAL N N 119.366 0.029 1 701 77 77 ILE H H 7.798 0.007 1 702 77 77 ILE HA H 3.491 0.003 1 703 77 77 ILE HB H 1.868 0.012 1 704 77 77 ILE HG12 H 1.883 0.007 1 705 77 77 ILE HG13 H 1.883 0.007 1 706 77 77 ILE HG2 H 0.779 0.004 1 707 77 77 ILE HD1 H 0.782 0.002 1 708 77 77 ILE C C 177.684 0.000 1 709 77 77 ILE CA C 65.857 0.053 1 710 77 77 ILE CB C 37.932 0.065 1 711 77 77 ILE CG1 C 29.454 0.000 1 712 77 77 ILE CG2 C 18.178 0.024 1 713 77 77 ILE CD1 C 13.814 0.000 1 714 77 77 ILE N N 119.508 0.050 1 715 78 78 ILE H H 7.903 0.003 1 716 78 78 ILE HA H 3.484 0.003 1 717 78 78 ILE HB H 1.959 0.003 1 718 78 78 ILE HG12 H 1.287 0.004 1 719 78 78 ILE HG13 H 1.430 0.005 1 720 78 78 ILE HG2 H 0.800 0.002 1 721 78 78 ILE HD1 H 0.692 0.002 1 722 78 78 ILE C C 177.460 0.000 1 723 78 78 ILE CA C 64.336 0.035 1 724 78 78 ILE CB C 36.635 0.074 1 725 78 78 ILE CG1 C 29.060 0.052 1 726 78 78 ILE CG2 C 17.106 0.172 1 727 78 78 ILE CD1 C 11.283 0.025 1 728 78 78 ILE N N 117.840 0.019 1 729 79 79 GLN H H 8.260 0.002 1 730 79 79 GLN HA H 4.044 0.005 1 731 79 79 GLN HB2 H 2.152 0.018 1 732 79 79 GLN HB3 H 2.153 0.021 1 733 79 79 GLN HG2 H 2.446 0.007 1 734 79 79 GLN HG3 H 2.601 0.007 1 735 79 79 GLN HE21 H 7.600 0.000 1 736 79 79 GLN HE22 H 6.696 0.000 1 737 79 79 GLN C C 178.447 0.000 1 738 79 79 GLN CA C 58.952 0.037 1 739 79 79 GLN CB C 28.208 0.062 1 740 79 79 GLN CG C 34.310 0.043 1 741 79 79 GLN N N 117.508 0.046 1 742 79 79 GLN NE2 N 111.387 0.000 1 743 80 80 ARG H H 7.694 0.004 1 744 80 80 ARG HA H 4.101 0.000 1 745 80 80 ARG HB2 H 1.931 0.000 1 746 80 80 ARG HB3 H 1.931 0.000 1 747 80 80 ARG HG2 H 1.696 0.000 1 748 80 80 ARG HG3 H 1.696 0.000 1 749 80 80 ARG HD2 H 3.180 0.000 1 750 80 80 ARG HD3 H 3.091 0.000 1 751 80 80 ARG C C 177.386 0.000 1 752 80 80 ARG CA C 57.603 0.035 1 753 80 80 ARG CB C 29.997 0.008 1 754 80 80 ARG CG C 27.332 0.000 1 755 80 80 ARG CD C 42.324 0.000 1 756 80 80 ARG N N 116.671 0.047 1 757 81 81 LEU H H 7.426 0.007 1 758 81 81 LEU HA H 4.310 0.006 1 759 81 81 LEU HB2 H 1.434 0.004 1 760 81 81 LEU HB3 H 1.435 0.000 1 761 81 81 LEU HG H 1.806 0.005 1 762 81 81 LEU HD1 H 0.765 0.002 1 763 81 81 LEU HD2 H 0.766 0.003 1 764 81 81 LEU C C 176.855 0.024 1 765 81 81 LEU CA C 55.475 0.090 1 766 81 81 LEU CB C 44.925 0.077 1 767 81 81 LEU CD1 C 26.108 0.011 1 768 81 81 LEU CD2 C 26.108 0.011 1 769 81 81 LEU N N 117.108 0.060 1 770 82 82 ASP H H 8.102 0.010 1 771 82 82 ASP HA H 4.506 0.001 1 772 82 82 ASP HB2 H 2.408 0.000 1 773 82 82 ASP HB3 H 2.835 0.000 1 774 82 82 ASP C C 176.387 0.004 1 775 82 82 ASP CA C 54.386 0.049 1 776 82 82 ASP CB C 40.649 0.037 1 777 82 82 ASP N N 116.730 0.047 1 778 83 83 MET H H 8.606 0.007 1 779 83 83 MET HA H 4.418 0.005 1 780 83 83 MET HB2 H 2.142 0.012 1 781 83 83 MET HB3 H 2.188 0.014 1 782 83 83 MET HG2 H 2.601 0.002 1 783 83 83 MET HG3 H 2.793 0.002 1 784 83 83 MET C C 177.552 0.007 1 785 83 83 MET CA C 57.062 0.043 1 786 83 83 MET CB C 34.343 0.065 1 787 83 83 MET CG C 32.370 0.063 1 788 83 83 MET N N 126.897 0.041 1 789 84 84 ASP H H 8.375 0.028 1 790 84 84 ASP HA H 4.654 0.005 1 791 84 84 ASP HB2 H 2.677 0.001 1 792 84 84 ASP HB3 H 3.058 0.001 1 793 84 84 ASP C C 178.169 0.000 1 794 84 84 ASP CA C 53.301 0.035 1 795 84 84 ASP CB C 40.383 0.041 1 796 84 84 ASP N N 116.512 0.076 1 797 85 85 GLY H H 7.668 0.008 1 798 85 85 GLY HA2 H 3.833 0.004 1 799 85 85 GLY HA3 H 3.961 0.009 1 800 85 85 GLY C C 175.234 0.011 1 801 85 85 GLY CA C 47.376 0.110 1 802 85 85 GLY N N 108.932 0.065 1 803 86 86 ASP H H 8.371 0.007 1 804 86 86 ASP HA H 4.488 0.001 1 805 86 86 ASP HB2 H 2.492 0.003 1 806 86 86 ASP HB3 H 2.913 0.006 1 807 86 86 ASP C C 177.714 0.010 1 808 86 86 ASP CA C 53.563 0.051 1 809 86 86 ASP CB C 40.230 0.000 1 810 86 86 ASP N N 120.761 0.055 1 811 87 87 GLY H H 10.190 0.005 1 812 87 87 GLY HA2 H 3.427 0.004 1 813 87 87 GLY HA3 H 4.025 0.002 1 814 87 87 GLY C C 172.835 0.002 1 815 87 87 GLY CA C 45.909 0.021 1 816 87 87 GLY N N 112.859 0.046 1 817 88 88 GLN H H 7.986 0.004 1 818 88 88 GLN HA H 4.916 0.001 1 819 88 88 GLN HB2 H 1.786 0.002 1 820 88 88 GLN HB3 H 1.989 0.004 1 821 88 88 GLN HG2 H 1.924 0.003 1 822 88 88 GLN HG3 H 1.987 0.000 1 823 88 88 GLN HE21 H 5.817 0.000 1 824 88 88 GLN HE22 H 6.455 0.000 1 825 88 88 GLN C C 174.918 0.003 1 826 88 88 GLN CA C 53.080 0.035 1 827 88 88 GLN CB C 32.559 0.050 1 828 88 88 GLN CG C 33.373 0.000 1 829 88 88 GLN N N 115.726 0.060 1 830 88 88 GLN NE2 N 108.951 0.002 1 831 89 89 VAL H H 8.970 0.004 1 832 89 89 VAL HA H 5.269 0.005 1 833 89 89 VAL HB H 2.218 0.004 1 834 89 89 VAL HG1 H 0.843 0.003 1 835 89 89 VAL HG2 H 1.238 0.002 1 836 89 89 VAL C C 175.782 0.001 1 837 89 89 VAL CA C 61.428 0.041 1 838 89 89 VAL CB C 34.135 0.104 1 839 89 89 VAL CG1 C 22.036 0.014 1 840 89 89 VAL CG2 C 22.021 0.036 1 841 89 89 VAL N N 124.457 0.042 1 842 90 90 ASP H H 9.517 0.006 1 843 90 90 ASP HA H 5.387 0.005 1 844 90 90 ASP HB2 H 3.003 0.021 1 845 90 90 ASP HB3 H 3.049 0.014 1 846 90 90 ASP C C 176.157 0.023 1 847 90 90 ASP CA C 52.050 0.075 1 848 90 90 ASP CB C 41.695 0.064 1 849 90 90 ASP N N 129.744 0.142 1 850 91 91 PHE H H 8.488 0.016 1 851 91 91 PHE HA H 3.478 0.004 1 852 91 91 PHE HB2 H 2.103 0.007 1 853 91 91 PHE HB3 H 2.488 0.004 1 854 91 91 PHE HD1 H 6.540 0.000 3 855 91 91 PHE HD2 H 6.540 0.000 3 856 91 91 PHE HE1 H 7.068 0.000 3 857 91 91 PHE HE2 H 7.068 0.000 3 858 91 91 PHE HZ H 6.975 0.000 1 859 91 91 PHE C C 176.180 0.000 1 860 91 91 PHE CA C 62.287 0.063 1 861 91 91 PHE CB C 38.850 0.074 1 862 91 91 PHE CD1 C 131.629 0.000 3 863 91 91 PHE CD2 C 131.629 0.000 3 864 91 91 PHE CE1 C 130.568 0.000 3 865 91 91 PHE CE2 C 130.568 0.000 3 866 91 91 PHE CZ C 128.641 0.000 1 867 91 91 PHE N N 118.749 0.093 1 868 92 92 GLU H H 7.952 0.017 1 869 92 92 GLU HA H 3.699 0.003 1 870 92 92 GLU HB2 H 2.009 0.033 1 871 92 92 GLU HB3 H 2.112 0.019 1 872 92 92 GLU HG2 H 2.282 0.004 1 873 92 92 GLU HG3 H 2.282 0.004 1 874 92 92 GLU C C 179.940 0.003 1 875 92 92 GLU CA C 60.007 0.031 1 876 92 92 GLU CB C 28.833 0.134 1 877 92 92 GLU CG C 37.027 0.143 1 878 92 92 GLU N N 117.468 0.073 1 879 93 93 GLU H H 8.510 0.035 1 880 93 93 GLU HA H 3.996 0.000 1 881 93 93 GLU HB2 H 2.575 0.000 1 882 93 93 GLU HB3 H 2.575 0.000 1 883 93 93 GLU HG2 H 2.325 0.000 1 884 93 93 GLU HG3 H 2.325 0.000 1 885 93 93 GLU C C 178.502 0.003 1 886 93 93 GLU CA C 58.941 0.022 1 887 93 93 GLU CB C 29.603 0.046 1 888 93 93 GLU CG C 37.925 0.000 1 889 93 93 GLU N N 121.140 0.173 1 890 94 94 PHE H H 8.576 0.008 1 891 94 94 PHE HA H 3.958 0.004 1 892 94 94 PHE HB2 H 3.150 0.010 1 893 94 94 PHE HB3 H 3.256 0.015 1 894 94 94 PHE HD1 H 6.917 0.000 3 895 94 94 PHE HD2 H 6.905 0.000 3 896 94 94 PHE HE1 H 7.110 0.000 3 897 94 94 PHE HE2 H 7.104 0.000 3 898 94 94 PHE C C 176.388 0.009 1 899 94 94 PHE CA C 61.673 0.037 1 900 94 94 PHE CB C 40.862 0.012 1 901 94 94 PHE CD1 C 131.876 0.000 3 902 94 94 PHE CD2 C 131.876 0.000 3 903 94 94 PHE CE1 C 130.984 0.000 3 904 94 94 PHE CE2 C 130.984 0.000 3 905 94 94 PHE N N 122.340 0.052 1 906 95 95 VAL H H 8.176 0.023 1 907 95 95 VAL HA H 3.321 0.005 1 908 95 95 VAL HB H 1.744 0.003 1 909 95 95 VAL HG1 H 0.528 0.001 1 910 95 95 VAL HG2 H 0.645 0.001 1 911 95 95 VAL C C 178.018 0.000 1 912 95 95 VAL CA C 65.595 0.088 1 913 95 95 VAL CB C 31.342 0.085 1 914 95 95 VAL CG1 C 22.779 0.028 1 915 95 95 VAL CG2 C 21.663 0.027 1 916 95 95 VAL N N 114.536 0.145 1 917 96 96 THR H H 7.563 0.022 1 918 96 96 THR HA H 3.899 0.001 1 919 96 96 THR HB H 4.254 0.009 1 920 96 96 THR HG2 H 1.289 0.001 1 921 96 96 THR C C 176.095 0.000 1 922 96 96 THR CA C 65.976 0.026 1 923 96 96 THR CB C 68.921 0.108 1 924 96 96 THR CG2 C 21.465 0.006 1 925 96 96 THR N N 114.915 0.145 1 926 97 97 LEU H H 7.506 0.011 1 927 97 97 LEU HA H 4.036 0.006 1 928 97 97 LEU HB2 H 1.426 0.005 1 929 97 97 LEU HB3 H 1.544 0.002 1 930 97 97 LEU HG H 1.588 0.004 1 931 97 97 LEU HD1 H 0.657 0.002 1 932 97 97 LEU HD2 H 0.731 0.003 1 933 97 97 LEU C C 177.225 0.011 1 934 97 97 LEU CA C 56.945 0.037 1 935 97 97 LEU CB C 42.154 0.076 1 936 97 97 LEU CG C 27.045 0.001 1 937 97 97 LEU CD1 C 24.860 0.055 1 938 97 97 LEU CD2 C 24.322 0.084 1 939 97 97 LEU N N 120.919 0.039 1 940 98 98 LEU H H 7.357 0.014 1 941 98 98 LEU HA H 4.157 0.005 1 942 98 98 LEU HB2 H 1.504 0.004 1 943 98 98 LEU HB3 H 1.504 0.004 1 944 98 98 LEU HG H 1.418 0.004 1 945 98 98 LEU HD1 H 0.560 0.001 1 946 98 98 LEU HD2 H 0.663 0.004 1 947 98 98 LEU C C 177.054 0.061 1 948 98 98 LEU CA C 55.257 0.082 1 949 98 98 LEU CB C 42.099 0.064 1 950 98 98 LEU CG C 27.225 0.084 1 951 98 98 LEU CD1 C 25.442 0.026 1 952 98 98 LEU CD2 C 23.325 0.044 1 953 98 98 LEU N N 116.105 0.079 1 954 99 99 GLY H H 7.654 0.027 1 955 99 99 GLY HA2 H 3.880 0.005 1 956 99 99 GLY HA3 H 4.094 0.004 1 957 99 99 GLY C C 170.687 0.000 1 958 99 99 GLY CA C 44.970 0.010 1 959 99 99 GLY N N 107.039 0.125 1 stop_ save_