data_15404 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for H. capsulatum CBP ; _BMRB_accession_number 15404 _BMRB_flat_file_name bmr15404.str _Entry_type original _Submission_date 2007-07-23 _Accession_date 2007-07-23 _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 Beck Moriah R. . 2 DeKoster Gregory T. . 3 Cistola David P. . 4 Goldman William E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 361 "13C chemical shifts" 276 "15N chemical shifts" 80 "coupling constants" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2007-08-13 original author 'original release' stop_ _Original_release_date 2007-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural features responsible for the biological stability of Histoplasma's virulence factor CBP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18361504 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beck Moriah R. . 2 DeKoster Gregory T. . 3 Hambly David M. . 4 Gross Micheal L. . 5 Cistola David P. . 6 Goldman William E. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4427 _Page_last 4438 _Year 2008 _Details . loop_ _Keyword NMR 'calcium binding protein' 'virulence factor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CBP homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CBP, monomer 1' $CBP 'CBP, monomer 2' $CBP stop_ _System_molecular_weight 15710 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'CBP, monomer 1' 2 'CBP, monomer 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBP _Molecular_mass 7855 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'calcium binding protein' 'virulence factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; DQPSVGDAFDKYNEAVRVFT QLSSAANCDWAACLSSLSAS SAACIAAVGELGLDVPLDLA CAATATSSATEACKGCLW ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLN 3 PRO 4 SER 5 VAL 6 GLY 7 ASP 8 ALA 9 PHE 10 ASP 11 LYS 12 TYR 13 ASN 14 GLU 15 ALA 16 VAL 17 ARG 18 VAL 19 PHE 20 THR 21 GLN 22 LEU 23 SER 24 SER 25 ALA 26 ALA 27 ASN 28 CYS 29 ASP 30 TRP 31 ALA 32 ALA 33 CYS 34 LEU 35 SER 36 SER 37 LEU 38 SER 39 ALA 40 SER 41 SER 42 ALA 43 ALA 44 CYS 45 ILE 46 ALA 47 ALA 48 VAL 49 GLY 50 GLU 51 LEU 52 GLY 53 LEU 54 ASP 55 VAL 56 PRO 57 LEU 58 ASP 59 LEU 60 ALA 61 CYS 62 ALA 63 ALA 64 THR 65 ALA 66 THR 67 SER 68 SER 69 ALA 70 THR 71 GLU 72 ALA 73 CYS 74 LYS 75 GLY 76 CYS 77 LEU 78 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS O42720 CBP1_AJECA . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $CBP 'Ajellomyces capsulata' 5037 Eukaryota Fungi Histoplasma capsulatum G186AR CBP1 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 _Details $CBP 'purified from the natural source' . Histoplasma capsulatum G186ARura5 pTS404 'Strains harbor plasmid-born copy of CBP1 driven by native promoter in addition to genomic copy of CBP1 for increased expression' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CBP-13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBP 2 mM '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' HEPES 10 mM '[U-98% 2H]' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_CBP-15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBP 1 mM '[U-99% 15N]' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' HEPES 10 mM '[U-98% 2H]' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_CBP-13C_15N-cys _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBP 2 mM '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' HEPES 10 mM '[U-98% 2H]' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2001 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 700 _Details . save_ save_spectrometer_3 _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 $CBP-15N save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CBP-13C_15N save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CBP-13C_15N-cys save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CBP-13C_15N-cys save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CBP-13C_15N save_ save_3D_CBCA(CO)CAHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)CAHA' _Sample_label $CBP-13C_15N save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CBP-13C_15N save_ save_3D_HCC(TOCSY)NNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(TOCSY)NNH' _Sample_label $CBP-13C_15N save_ save_3D_CC(TOCSY)NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(TOCSY)NNH' _Sample_label $CBP-13C_15N save_ save_3D_aromatic_HC(C)H-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aromatic HC(C)H-TOCSY' _Sample_label $CBP-13C_15N save_ save_2D_aromatic_13C-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D aromatic 13C-HSQC' _Sample_label $CBP-13C_15N save_ save_2D_hbCBcgcdHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hbCBcgcdHD' _Sample_label $CBP-13C_15N save_ save_2D_hbCBcgcdHDHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hbCBcgcdHDHE' _Sample_label $CBP-13C_15N save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CBP-13C_15N-cys save_ save_3D_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $CBP-13C_15N-cys save_ ####################### # Sample conditions # ####################### save_CBP-normal _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 0.3 pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DSS _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D CBCA(CO)CAHA' '3D HCCH-TOCSY' '3D HCC(TOCSY)NNH' '3D CC(TOCSY)NNH' '3D aromatic HC(C)H-TOCSY' '2D aromatic 13C-HSQC' '2D hbCBcgcdHD' '2D hbCBcgcdHDHE' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $CBP-15N $CBP-13C_15N $CBP-13C_15N-cys stop_ _Sample_conditions_label $CBP-normal _Chem_shift_reference_set_label $chemical_shift_reference_DSS _Mol_system_component_name 'CBP, monomer 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.240 0.02 1 2 1 1 ASP HB2 H 2.660 0.02 2 3 1 1 ASP HB3 H 2.790 0.02 2 4 1 1 ASP CA C 53.260 0.4 1 5 1 1 ASP CB C 39.590 0.4 1 6 2 2 GLN HB3 H 2.160 0.02 2 7 2 2 GLN HG2 H 2.530 0.02 2 8 2 2 GLN HG3 H 2.360 0.02 2 9 2 2 GLN CB C 25.260 0.4 1 10 2 2 GLN CG C 31.640 0.4 1 11 4 4 SER H H 8.575 0.02 1 12 4 4 SER HA H 4.653 0.02 1 13 4 4 SER HB2 H 3.971 0.02 2 14 4 4 SER HB3 H 4.230 0.02 2 15 4 4 SER C C 180.673 0.4 1 16 4 4 SER CA C 56.790 0.4 1 17 4 4 SER CB C 65.359 0.4 1 18 4 4 SER N N 115.053 0.3 1 19 5 5 VAL H H 8.790 0.02 1 20 5 5 VAL HA H 3.609 0.02 1 21 5 5 VAL HB H 1.735 0.02 1 22 5 5 VAL HG1 H 0.611 0.02 2 23 5 5 VAL HG2 H 0.571 0.02 2 24 5 5 VAL C C 178.844 0.4 1 25 5 5 VAL CA C 66.332 0.4 1 26 5 5 VAL CB C 31.650 0.4 1 27 5 5 VAL CG1 C 21.620 0.4 1 28 5 5 VAL N N 121.285 0.3 1 29 6 6 GLY H H 8.496 0.02 1 30 6 6 GLY HA2 H 4.054 0.02 1 31 6 6 GLY HA3 H 4.138 0.02 2 32 6 6 GLY C C 179.325 0.4 1 33 6 6 GLY CA C 47.330 0.4 1 34 6 6 GLY N N 106.975 0.3 1 35 7 7 ASP H H 7.896 0.02 1 36 7 7 ASP HA H 4.550 0.02 1 37 7 7 ASP HB2 H 2.767 0.02 2 38 7 7 ASP HB3 H 2.916 0.02 2 39 7 7 ASP C C 177.801 0.4 1 40 7 7 ASP CA C 57.043 0.4 1 41 7 7 ASP CB C 41.121 0.4 1 42 7 7 ASP N N 121.662 0.3 1 43 8 8 ALA H H 8.274 0.02 1 44 8 8 ALA HA H 4.290 0.02 1 45 8 8 ALA HB H 1.732 0.02 1 46 8 8 ALA C C 175.156 0.4 1 47 8 8 ALA CA C 55.086 0.4 1 48 8 8 ALA CB C 18.840 0.4 1 49 8 8 ALA N N 121.447 0.3 1 50 9 9 PHE H H 9.121 0.02 1 51 9 9 PHE HA H 4.646 0.02 1 52 9 9 PHE HB2 H 3.557 0.02 2 53 9 9 PHE HB3 H 3.501 0.02 2 54 9 9 PHE HD1 H 7.319 0.02 3 55 9 9 PHE HE1 H 7.389 0.02 3 56 9 9 PHE HZ H 7.025 0.02 1 57 9 9 PHE C C 179.059 0.4 1 58 9 9 PHE CA C 59.945 0.4 1 59 9 9 PHE CB C 38.698 0.4 1 60 9 9 PHE CD1 C 125.860 0.4 1 61 9 9 PHE CE1 C 125.033 0.4 1 62 9 9 PHE CZ C 122.370 0.4 1 63 9 9 PHE N N 122.273 0.3 1 64 10 10 ASP H H 8.473 0.02 1 65 10 10 ASP HA H 4.453 0.02 1 66 10 10 ASP HB2 H 2.825 0.02 2 67 10 10 ASP HB3 H 3.048 0.02 2 68 10 10 ASP C C 176.836 0.4 1 69 10 10 ASP CA C 58.048 0.4 1 70 10 10 ASP CB C 40.095 0.4 1 71 10 10 ASP N N 120.354 0.3 1 72 11 11 LYS H H 8.443 0.02 1 73 11 11 LYS HA H 4.080 0.02 1 74 11 11 LYS HB2 H 1.976 0.02 2 75 11 11 LYS HB3 H 2.076 0.02 2 76 11 11 LYS HD2 H 1.778 0.02 2 77 11 11 LYS HD3 H 1.671 0.02 2 78 11 11 LYS HE3 H 3.016 0.02 2 79 11 11 LYS HG3 H 2.258 0.02 2 80 11 11 LYS C C 176.443 0.4 1 81 11 11 LYS CA C 59.190 0.4 1 82 11 11 LYS CB C 32.310 0.4 1 83 11 11 LYS CD C 28.758 0.4 1 84 11 11 LYS CE C 41.931 0.4 1 85 11 11 LYS CG C 26.630 0.4 1 86 11 11 LYS N N 119.194 0.3 1 87 12 12 TYR H H 8.066 0.02 1 88 12 12 TYR HA H 3.992 0.02 1 89 12 12 TYR HB2 H 2.746 0.02 2 90 12 12 TYR HB3 H 3.524 0.02 2 91 12 12 TYR HD1 H 6.703 0.02 1 92 12 12 TYR HE1 H 6.693 0.02 1 93 12 12 TYR C C 181.238 0.4 1 94 12 12 TYR CA C 60.391 0.4 1 95 12 12 TYR CB C 37.058 0.4 1 96 12 12 TYR CD1 C 126.746 0.4 1 97 12 12 TYR CE1 C 112.366 0.4 1 98 12 12 TYR N N 121.665 0.3 1 99 13 13 ASN H H 8.168 0.02 1 100 13 13 ASN HA H 4.036 0.02 1 101 13 13 ASN HB2 H 2.260 0.02 2 102 13 13 ASN HB3 H 2.661 0.02 2 103 13 13 ASN HD21 H 6.890 0.02 2 104 13 13 ASN HD22 H 7.584 0.02 2 105 13 13 ASN C C 177.424 0.4 1 106 13 13 ASN CA C 56.545 0.4 1 107 13 13 ASN CB C 37.752 0.4 1 108 13 13 ASN N N 117.826 0.3 1 109 13 13 ASN ND2 N 111.400 0.3 1 110 14 14 GLU H H 8.470 0.02 1 111 14 14 GLU HA H 4.120 0.02 1 112 14 14 GLU HB2 H 2.111 0.02 2 113 14 14 GLU HG3 H 2.258 0.02 2 114 14 14 GLU C C 179.103 0.4 1 115 14 14 GLU CA C 59.477 0.4 1 116 14 14 GLU CB C 29.655 0.4 1 117 14 14 GLU CG C 35.580 0.4 1 118 14 14 GLU N N 120.892 0.3 1 119 15 15 ALA H H 8.129 0.02 1 120 15 15 ALA HA H 4.206 0.02 1 121 15 15 ALA HB H 1.492 0.02 1 122 15 15 ALA C C 174.333 0.4 1 123 15 15 ALA CA C 54.970 0.4 1 124 15 15 ALA CB C 17.422 0.4 1 125 15 15 ALA N N 120.841 0.3 1 126 16 16 VAL H H 8.209 0.02 1 127 16 16 VAL HA H 3.399 0.02 1 128 16 16 VAL HB H 1.922 0.02 1 129 16 16 VAL HG1 H 0.566 0.02 2 130 16 16 VAL HG2 H 0.763 0.02 2 131 16 16 VAL C C 177.531 0.4 1 132 16 16 VAL CA C 67.273 0.4 1 133 16 16 VAL CB C 31.881 0.4 1 134 16 16 VAL CG1 C 22.480 0.4 1 135 16 16 VAL CG2 C 21.528 0.4 1 136 16 16 VAL N N 118.577 0.3 1 137 17 17 ARG H H 8.288 0.02 1 138 17 17 ARG HA H 4.032 0.02 1 139 17 17 ARG HB2 H 1.959 0.02 2 140 17 17 ARG HB3 H 2.024 0.02 2 141 17 17 ARG HD2 H 3.183 0.02 2 142 17 17 ARG HD3 H 3.254 0.02 2 143 17 17 ARG HE H 7.620 0.02 1 144 17 17 ARG HG2 H 1.724 0.02 2 145 17 17 ARG HG3 H 1.534 0.02 2 146 17 17 ARG HH11 H 6.970 0.02 2 147 17 17 ARG HH12 H 6.980 0.02 2 148 17 17 ARG HH21 H 6.600 0.02 2 149 17 17 ARG HH22 H 6.620 0.02 2 150 17 17 ARG C C 177.160 0.4 1 151 17 17 ARG CA C 60.412 0.4 1 152 17 17 ARG CB C 30.086 0.4 1 153 17 17 ARG CD C 43.021 0.4 1 154 17 17 ARG CG C 27.608 0.4 1 155 17 17 ARG N N 123.949 0.3 1 156 17 17 ARG NE N 118.220 0.3 1 157 18 18 VAL H H 8.561 0.02 1 158 18 18 VAL HA H 3.655 0.02 1 159 18 18 VAL HB H 2.085 0.02 1 160 18 18 VAL HG1 H 1.096 0.02 2 161 18 18 VAL HG2 H 0.946 0.02 2 162 18 18 VAL C C 178.073 0.4 1 163 18 18 VAL CA C 66.600 0.4 1 164 18 18 VAL CB C 32.220 0.4 1 165 18 18 VAL CG1 C 22.870 0.4 1 166 18 18 VAL CG2 C 21.040 0.4 1 167 18 18 VAL N N 119.478 0.3 1 168 19 19 PHE H H 8.067 0.02 1 169 19 19 PHE HA H 3.841 0.02 1 170 19 19 PHE HB2 H 3.082 0.02 2 171 19 19 PHE HB3 H 3.224 0.02 2 172 19 19 PHE HD1 H 7.101 0.02 3 173 19 19 PHE HE1 H 7.629 0.02 3 174 19 19 PHE HZ H 7.965 0.02 1 175 19 19 PHE C C 178.237 0.4 1 176 19 19 PHE CA C 63.019 0.4 1 177 19 19 PHE CB C 39.694 0.4 1 178 19 19 PHE CD1 C 124.859 0.4 1 179 19 19 PHE CE1 C 125.623 0.4 1 180 19 19 PHE CZ C 125.460 0.4 1 181 19 19 PHE N N 117.175 0.3 1 182 20 20 THR H H 8.872 0.02 1 183 20 20 THR HA H 3.761 0.02 1 184 20 20 THR HB H 4.453 0.02 1 185 20 20 THR HG1 H 5.131 0.02 1 186 20 20 THR HG2 H 1.310 0.02 1 187 20 20 THR C C 180.204 0.4 1 188 20 20 THR CA C 67.512 0.4 1 189 20 20 THR CB C 68.687 0.4 1 190 20 20 THR CG2 C 20.726 0.4 1 191 20 20 THR N N 116.306 0.3 1 192 21 21 GLN H H 7.909 0.02 1 193 21 21 GLN HA H 4.068 0.02 1 194 21 21 GLN HB2 H 2.056 0.02 2 195 21 21 GLN HB3 H 2.197 0.02 2 196 21 21 GLN HE21 H 6.930 0.02 2 197 21 21 GLN HE22 H 7.430 0.02 2 198 21 21 GLN HG2 H 2.522 0.02 2 199 21 21 GLN HG3 H 2.379 0.02 2 200 21 21 GLN C C 177.799 0.4 1 201 21 21 GLN CA C 58.837 0.4 1 202 21 21 GLN CB C 28.357 0.4 1 203 21 21 GLN CG C 34.117 0.4 1 204 21 21 GLN N N 120.410 0.3 1 205 21 21 GLN NE2 N 110.220 0.3 1 206 22 22 LEU H H 7.937 0.02 1 207 22 22 LEU HA H 4.036 0.02 1 208 22 22 LEU HB2 H 1.232 0.02 2 209 22 22 LEU HB3 H 1.549 0.02 2 210 22 22 LEU HD1 H 0.743 0.02 2 211 22 22 LEU HD2 H 0.678 0.02 2 212 22 22 LEU HG H 1.794 0.02 1 213 22 22 LEU C C 176.997 0.4 1 214 22 22 LEU CA C 57.526 0.4 1 215 22 22 LEU CB C 42.339 0.4 1 216 22 22 LEU CD1 C 22.820 0.4 1 217 22 22 LEU CD2 C 26.298 0.4 1 218 22 22 LEU CG C 26.540 0.4 1 219 22 22 LEU N N 118.705 0.3 1 220 23 23 SER H H 8.432 0.02 1 221 23 23 SER HA H 4.148 0.02 1 222 23 23 SER HB2 H 3.456 0.02 2 223 23 23 SER HB3 H 3.645 0.02 2 224 23 23 SER C C 179.538 0.4 1 225 23 23 SER CA C 60.247 0.4 1 226 23 23 SER CB C 63.084 0.4 1 227 23 23 SER N N 114.074 0.3 1 228 24 24 SER H H 7.818 0.02 1 229 24 24 SER HA H 4.417 0.02 1 230 24 24 SER HB2 H 4.043 0.02 2 231 24 24 SER HB3 H 3.985 0.02 2 232 24 24 SER C C 179.486 0.4 1 233 24 24 SER CA C 60.334 0.4 1 234 24 24 SER CB C 62.991 0.4 1 235 24 24 SER N N 115.999 0.3 1 236 25 25 ALA H H 7.582 0.02 1 237 25 25 ALA HA H 4.320 0.02 1 238 25 25 ALA HB H 1.452 0.02 1 239 25 25 ALA C C 178.640 0.4 1 240 25 25 ALA CA C 53.480 0.4 1 241 25 25 ALA CB C 18.606 0.4 1 242 25 25 ALA N N 123.199 0.3 1 243 26 26 ALA H H 7.440 0.02 1 244 26 26 ALA HA H 4.274 0.02 1 245 26 26 ALA HB H 1.391 0.02 1 246 26 26 ALA C C 179.763 0.4 1 247 26 26 ALA CA C 51.868 0.4 1 248 26 26 ALA CB C 19.368 0.4 1 249 26 26 ALA N N 119.137 0.3 1 250 27 27 ASN H H 7.989 0.02 1 251 27 27 ASN HA H 4.420 0.02 1 252 27 27 ASN HB2 H 2.674 0.02 2 253 27 27 ASN HB3 H 2.863 0.02 2 254 27 27 ASN HD21 H 6.792 0.02 2 255 27 27 ASN HD22 H 7.478 0.02 2 256 27 27 ASN CA C 53.415 0.4 1 257 27 27 ASN CB C 37.239 0.4 1 258 27 27 ASN N N 113.607 0.3 1 259 27 27 ASN ND2 N 111.620 0.3 1 260 28 28 CYS H H 7.440 0.02 1 261 28 28 CYS HA H 3.948 0.02 1 262 28 28 CYS HB2 H 2.693 0.02 2 263 28 28 CYS HB3 H 2.086 0.02 2 264 28 28 CYS CA C 56.350 0.4 1 265 28 28 CYS CB C 40.360 0.4 1 266 28 28 CYS N N 116.040 0.3 1 267 29 29 ASP H H 8.561 0.02 1 268 29 29 ASP HA H 4.788 0.02 1 269 29 29 ASP HB2 H 3.018 0.02 2 270 29 29 ASP HB3 H 2.457 0.02 2 271 29 29 ASP C C 180.914 0.4 1 272 29 29 ASP CA C 51.420 0.4 1 273 29 29 ASP CB C 40.270 0.4 1 274 29 29 ASP N N 129.352 0.3 1 275 30 30 TRP H H 8.530 0.02 1 276 30 30 TRP HA H 4.235 0.02 1 277 30 30 TRP HB2 H 3.136 0.02 2 278 30 30 TRP HB3 H 2.996 0.02 2 279 30 30 TRP HD1 H 7.238 0.02 1 280 30 30 TRP HE1 H 10.122 0.02 1 281 30 30 TRP HE3 H 7.596 0.02 4 282 30 30 TRP HH2 H 6.755 0.02 4 283 30 30 TRP HZ2 H 7.313 0.02 4 284 30 30 TRP HZ3 H 6.662 0.02 4 285 30 30 TRP C C 177.315 0.4 1 286 30 30 TRP CA C 61.298 0.4 1 287 30 30 TRP CB C 30.983 0.4 1 288 30 30 TRP CD1 C 120.643 0.4 1 289 30 30 TRP CE3 C 108.191 0.4 1 290 30 30 TRP CH2 C 116.322 0.4 1 291 30 30 TRP CZ2 C 112.980 0.4 1 292 30 30 TRP CZ3 C 114.172 0.4 1 293 30 30 TRP N N 124.397 0.3 1 294 30 30 TRP NE1 N 127.530 0.3 1 295 31 31 ALA H H 8.522 0.02 1 296 31 31 ALA HA H 3.963 0.02 1 297 31 31 ALA HB H 1.457 0.02 1 298 31 31 ALA C C 175.684 0.4 1 299 31 31 ALA CA C 55.969 0.4 1 300 31 31 ALA CB C 17.444 0.4 1 301 31 31 ALA N N 120.122 0.3 1 302 32 32 ALA H H 7.558 0.02 1 303 32 32 ALA HA H 4.224 0.02 1 304 32 32 ALA HB H 1.005 0.02 1 305 32 32 ALA CA C 54.367 0.4 1 306 32 32 ALA CB C 18.020 0.4 1 307 32 32 ALA N N 120.113 0.3 1 308 33 33 CYS H H 8.560 0.02 1 309 33 33 CYS HA H 4.102 0.02 1 310 33 33 CYS HB2 H 3.370 0.02 2 311 33 33 CYS HB3 H 2.757 0.02 2 312 33 33 CYS CA C 58.310 0.4 1 313 33 33 CYS CB C 38.240 0.4 1 314 33 33 CYS N N 116.886 0.3 1 315 34 34 LEU H H 9.627 0.02 1 316 34 34 LEU HA H 4.016 0.02 1 317 34 34 LEU HB2 H 2.037 0.02 2 318 34 34 LEU HB3 H 1.309 0.02 2 319 34 34 LEU HD1 H 0.739 0.02 2 320 34 34 LEU HD2 H 0.747 0.02 2 321 34 34 LEU HG H 2.250 0.02 1 322 34 34 LEU C C 176.287 0.4 1 323 34 34 LEU CA C 58.622 0.4 1 324 34 34 LEU CB C 41.517 0.4 1 325 34 34 LEU CD1 C 26.083 0.4 1 326 34 34 LEU CD2 C 22.820 0.4 1 327 34 34 LEU CG C 26.620 0.4 1 328 34 34 LEU N N 119.105 0.3 1 329 35 35 SER H H 7.585 0.02 1 330 35 35 SER HA H 4.278 0.02 1 331 35 35 SER HB3 H 3.980 0.02 2 332 35 35 SER HG H 6.251 0.02 1 333 35 35 SER C C 181.090 0.4 1 334 35 35 SER CA C 61.223 0.4 1 335 35 35 SER CB C 63.154 0.4 1 336 35 35 SER N N 111.427 0.3 1 337 36 36 SER H H 7.828 0.02 1 338 36 36 SER HA H 4.491 0.02 1 339 36 36 SER HB2 H 3.914 0.02 2 340 36 36 SER HB3 H 4.195 0.02 2 341 36 36 SER C C 182.105 0.4 1 342 36 36 SER CA C 59.325 0.4 1 343 36 36 SER CB C 65.046 0.4 1 344 36 36 SER N N 115.350 0.3 1 345 37 37 LEU H H 7.311 0.02 1 346 37 37 LEU HA H 4.350 0.02 1 347 37 37 LEU HB2 H 1.281 0.02 2 348 37 37 LEU HB3 H 1.959 0.02 1 349 37 37 LEU HD1 H 0.172 0.02 2 350 37 37 LEU HD2 H 0.864 0.02 2 351 37 37 LEU HG H 1.327 0.02 1 352 37 37 LEU C C 179.209 0.4 1 353 37 37 LEU CA C 55.056 0.4 1 354 37 37 LEU CB C 42.246 0.4 1 355 37 37 LEU CD1 C 22.281 0.4 1 356 37 37 LEU CD2 C 26.682 0.4 1 357 37 37 LEU CG C 26.858 0.4 1 358 37 37 LEU N N 121.014 0.3 1 359 38 38 SER H H 8.264 0.02 1 360 38 38 SER HA H 4.374 0.02 1 361 38 38 SER HB2 H 3.859 0.02 2 362 38 38 SER HB3 H 4.029 0.02 2 363 38 38 SER C C 182.864 0.4 1 364 38 38 SER CA C 57.564 0.4 1 365 38 38 SER CB C 62.509 0.4 1 366 38 38 SER N N 114.007 0.3 1 367 39 39 ALA H H 8.107 0.02 1 368 39 39 ALA HA H 4.615 0.02 1 369 39 39 ALA HB H 1.338 0.02 1 370 39 39 ALA C C 179.492 0.4 1 371 39 39 ALA CA C 51.726 0.4 1 372 39 39 ALA CB C 22.408 0.4 1 373 39 39 ALA N N 124.733 0.3 1 374 40 40 SER H H 8.666 0.02 1 375 40 40 SER HA H 4.620 0.02 1 376 40 40 SER HB2 H 3.585 0.02 2 377 40 40 SER HB3 H 3.807 0.02 2 378 40 40 SER C C 182.914 0.4 1 379 40 40 SER CA C 56.929 0.4 1 380 40 40 SER CB C 63.354 0.4 1 381 40 40 SER N N 114.873 0.3 1 382 41 41 SER H H 7.517 0.02 1 383 41 41 SER HA H 4.518 0.02 1 384 41 41 SER HB2 H 4.079 0.02 2 385 41 41 SER HB3 H 4.382 0.02 2 386 41 41 SER C C 182.489 0.4 1 387 41 41 SER CA C 56.646 0.4 1 388 41 41 SER CB C 65.404 0.4 1 389 41 41 SER N N 115.397 0.3 1 390 42 42 ALA H H 9.213 0.02 1 391 42 42 ALA HA H 4.035 0.02 1 392 42 42 ALA HB H 1.344 0.02 1 393 42 42 ALA C C 174.967 0.4 1 394 42 42 ALA CA C 55.183 0.4 1 395 42 42 ALA CB C 18.331 0.4 1 396 42 42 ALA N N 123.999 0.3 1 397 43 43 ALA H H 9.197 0.02 1 398 43 43 ALA HA H 3.853 0.02 1 399 43 43 ALA HB H 1.260 0.02 1 400 43 43 ALA CA C 55.021 0.4 1 401 43 43 ALA CB C 18.083 0.4 1 402 43 43 ALA N N 118.181 0.3 1 403 44 44 CYS H H 7.845 0.02 1 404 44 44 CYS HA H 4.444 0.02 1 405 44 44 CYS HB2 H 3.037 0.02 2 406 44 44 CYS HB3 H 2.857 0.02 2 407 44 44 CYS CA C 58.027 0.4 1 408 44 44 CYS CB C 39.435 0.4 1 409 44 44 CYS N N 114.603 0.3 1 410 45 45 ILE H H 8.344 0.02 1 411 45 45 ILE HA H 3.644 0.02 1 412 45 45 ILE HB H 1.835 0.02 1 413 45 45 ILE HD1 H 0.760 0.02 1 414 45 45 ILE HG12 H 1.615 0.02 2 415 45 45 ILE HG13 H 1.124 0.02 2 416 45 45 ILE HG2 H 0.873 0.02 1 417 45 45 ILE C C 176.627 0.4 1 418 45 45 ILE CA C 65.153 0.4 1 419 45 45 ILE CB C 37.788 0.4 1 420 45 45 ILE CD1 C 12.343 0.4 1 421 45 45 ILE CG1 C 28.715 0.4 1 422 45 45 ILE CG2 C 16.913 0.4 1 423 45 45 ILE N N 122.300 0.3 1 424 46 46 ALA H H 7.781 0.02 1 425 46 46 ALA HA H 4.161 0.02 1 426 46 46 ALA HB H 1.334 0.02 1 427 46 46 ALA C C 176.555 0.4 1 428 46 46 ALA CA C 54.626 0.4 1 429 46 46 ALA CB C 18.677 0.4 1 430 46 46 ALA N N 120.743 0.3 1 431 47 47 ALA H H 8.769 0.02 1 432 47 47 ALA HA H 4.286 0.02 1 433 47 47 ALA HB H 1.402 0.02 1 434 47 47 ALA C C 174.322 0.4 1 435 47 47 ALA CA C 54.961 0.4 1 436 47 47 ALA CB C 18.518 0.4 1 437 47 47 ALA N N 120.031 0.3 1 438 48 48 VAL H H 8.768 0.02 1 439 48 48 VAL HA H 3.693 0.02 1 440 48 48 VAL HB H 1.720 0.02 1 441 48 48 VAL HG1 H 0.621 0.02 2 442 48 48 VAL HG2 H 0.531 0.02 2 443 48 48 VAL C C 175.473 0.4 1 444 48 48 VAL CA C 66.155 0.4 1 445 48 48 VAL CB C 31.946 0.4 1 446 48 48 VAL CG1 C 21.619 0.4 1 447 48 48 VAL CG2 C 21.985 0.4 1 448 48 48 VAL N N 119.032 0.3 1 449 49 49 GLY H H 8.092 0.02 1 450 49 49 GLY HA2 H 4.020 0.02 2 451 49 49 GLY HA3 H 3.940 0.02 2 452 49 49 GLY C C 181.558 0.4 1 453 49 49 GLY CA C 47.125 0.4 1 454 49 49 GLY N N 111.267 0.3 1 455 50 50 GLU H H 7.035 0.02 1 456 50 50 GLU HA H 4.406 0.02 1 457 50 50 GLU HG2 H 2.673 0.02 2 458 50 50 GLU HG3 H 2.862 0.02 2 459 50 50 GLU C C 181.711 0.4 1 460 50 50 GLU CA C 54.571 0.4 1 461 50 50 GLU CB C 29.235 0.4 1 462 50 50 GLU CG C 37.011 0.4 1 463 50 50 GLU N N 114.635 0.3 1 464 51 51 LEU H H 8.288 0.02 1 465 51 51 LEU HA H 4.171 0.02 1 466 51 51 LEU HB2 H 1.705 0.02 2 467 51 51 LEU HB3 H 2.113 0.02 2 468 51 51 LEU HD1 H 0.903 0.02 2 469 51 51 LEU HD2 H 0.924 0.02 2 470 51 51 LEU HG H 1.449 0.02 1 471 51 51 LEU C C 179.764 0.4 1 472 51 51 LEU CA C 55.683 0.4 1 473 51 51 LEU CB C 38.245 0.4 1 474 51 51 LEU CD1 C 22.880 0.4 1 475 51 51 LEU CD2 C 25.352 0.4 1 476 51 51 LEU CG C 27.307 0.4 1 477 51 51 LEU N N 116.444 0.3 1 478 52 52 GLY H H 7.687 0.02 1 479 52 52 GLY HA2 H 3.891 0.02 2 480 52 52 GLY C C 179.983 0.4 1 481 52 52 GLY CA C 45.922 0.4 1 482 52 52 GLY N N 100.893 0.3 1 483 53 53 LEU H H 7.818 0.02 1 484 53 53 LEU HA H 4.183 0.02 1 485 53 53 LEU HB2 H 1.634 0.02 2 486 53 53 LEU HB3 H 1.890 0.02 2 487 53 53 LEU HD1 H 0.940 0.02 2 488 53 53 LEU HD2 H 0.964 0.02 2 489 53 53 LEU HG H 1.720 0.02 1 490 53 53 LEU C C 180.531 0.4 1 491 53 53 LEU CA C 56.255 0.4 1 492 53 53 LEU CB C 41.550 0.4 1 493 53 53 LEU CD1 C 22.400 0.4 1 494 53 53 LEU CD2 C 25.092 0.4 1 495 53 53 LEU CG C 26.700 0.4 1 496 53 53 LEU N N 120.918 0.3 1 497 54 54 ASP H H 8.089 0.02 1 498 54 54 ASP HA H 4.612 0.02 1 499 54 54 ASP HB2 H 1.992 0.02 2 500 54 54 ASP HB3 H 3.202 0.02 2 501 54 54 ASP C C 182.057 0.4 1 502 54 54 ASP CA C 52.271 0.4 1 503 54 54 ASP CB C 42.007 0.4 1 504 54 54 ASP N N 120.648 0.3 1 505 55 55 VAL H H 8.558 0.02 1 506 55 55 VAL HA H 3.423 0.02 1 507 55 55 VAL HB H 2.122 0.02 1 508 55 55 VAL HG2 H 0.984 0.02 2 509 55 55 VAL CA C 67.260 0.4 1 510 55 55 VAL CB C 28.883 0.4 1 511 55 55 VAL CG2 C 22.067 0.4 1 512 55 55 VAL N N 125.908 0.3 1 513 57 57 LEU H H 7.504 0.02 1 514 57 57 LEU HA H 3.843 0.02 1 515 57 57 LEU HB2 H 1.741 0.02 2 516 57 57 LEU HB3 H 0.837 0.02 1 517 57 57 LEU HD1 H 0.458 0.02 2 518 57 57 LEU HD2 H 0.489 0.02 2 519 57 57 LEU HG H 1.550 0.02 1 520 57 57 LEU C C 178.296 0.4 1 521 57 57 LEU CA C 57.264 0.4 1 522 57 57 LEU CB C 40.976 0.4 1 523 57 57 LEU CD1 C 25.669 0.4 1 524 57 57 LEU CD2 C 22.796 0.4 1 525 57 57 LEU CG C 26.175 0.4 1 526 57 57 LEU N N 113.428 0.3 1 527 58 58 ASP H H 8.110 0.02 1 528 58 58 ASP HA H 3.496 0.02 1 529 58 58 ASP HB2 H 2.285 0.02 2 530 58 58 ASP HB3 H 0.798 0.02 2 531 58 58 ASP C C 179.495 0.4 1 532 58 58 ASP CA C 56.255 0.4 1 533 58 58 ASP CB C 34.346 0.4 1 534 58 58 ASP N N 120.680 0.3 1 535 59 59 LEU H H 8.053 0.02 1 536 59 59 LEU HA H 3.369 0.02 1 537 59 59 LEU HB2 H 0.151 0.02 2 538 59 59 LEU HB3 H 1.402 0.02 2 539 59 59 LEU HD1 H -0.684 0.02 2 540 59 59 LEU HD2 H 0.095 0.02 2 541 59 59 LEU HG H 0.790 0.02 1 542 59 59 LEU C C 178.732 0.4 1 543 59 59 LEU CA C 57.509 0.4 1 544 59 59 LEU CB C 41.649 0.4 1 545 59 59 LEU CD1 C 20.991 0.4 1 546 59 59 LEU CD2 C 24.839 0.4 1 547 59 59 LEU CG C 26.035 0.4 1 548 59 59 LEU N N 119.771 0.3 1 549 60 60 ALA H H 7.647 0.02 1 550 60 60 ALA HA H 4.217 0.02 1 551 60 60 ALA HB H 1.231 0.02 1 552 60 60 ALA CA C 54.333 0.4 1 553 60 60 ALA CB C 16.556 0.4 1 554 60 60 ALA N N 118.698 0.3 1 555 61 61 CYS H H 8.744 0.02 1 556 61 61 CYS HA H 4.175 0.02 1 557 61 61 CYS HB2 H 2.836 0.02 2 558 61 61 CYS HB3 H 2.720 0.02 2 559 61 61 CYS CA C 57.860 0.4 1 560 61 61 CYS CB C 37.387 0.4 1 561 61 61 CYS N N 114.590 0.3 1 562 62 62 ALA H H 9.035 0.02 1 563 62 62 ALA HA H 3.932 0.02 1 564 62 62 ALA HB H 1.488 0.02 1 565 62 62 ALA C C 176.575 0.4 1 566 62 62 ALA CA C 55.863 0.4 1 567 62 62 ALA CB C 19.934 0.4 1 568 62 62 ALA N N 124.412 0.3 1 569 63 63 ALA H H 8.420 0.02 1 570 63 63 ALA HA H 4.508 0.02 1 571 63 63 ALA HB H 1.835 0.02 1 572 63 63 ALA C C 178.016 0.4 1 573 63 63 ALA CA C 54.487 0.4 1 574 63 63 ALA CB C 19.618 0.4 1 575 63 63 ALA N N 117.710 0.3 1 576 64 64 THR H H 8.029 0.02 1 577 64 64 THR HA H 4.617 0.02 1 578 64 64 THR HB H 4.186 0.02 1 579 64 64 THR HG1 H 6.070 0.02 1 580 64 64 THR HG2 H 1.529 0.02 1 581 64 64 THR C C 181.940 0.4 1 582 64 64 THR CA C 61.956 0.4 1 583 64 64 THR CB C 71.420 0.4 1 584 64 64 THR CG2 C 20.892 0.4 1 585 64 64 THR N N 106.112 0.3 1 586 65 65 ALA H H 7.492 0.02 1 587 65 65 ALA HA H 4.673 0.02 1 588 65 65 ALA HB H 1.526 0.02 1 589 65 65 ALA C C 178.460 0.4 1 590 65 65 ALA CA C 51.526 0.4 1 591 65 65 ALA CB C 21.233 0.4 1 592 65 65 ALA N N 124.584 0.3 1 593 66 66 THR H H 8.724 0.02 1 594 66 66 THR HA H 4.228 0.02 1 595 66 66 THR HB H 4.124 0.02 1 596 66 66 THR C C 181.234 0.4 1 597 66 66 THR CA C 64.630 0.4 1 598 66 66 THR CB C 68.923 0.4 1 599 66 66 THR N N 114.638 0.3 1 600 67 67 SER H H 7.700 0.02 1 601 67 67 SER HA H 4.602 0.02 1 602 67 67 SER HB2 H 3.585 0.02 2 603 67 67 SER HB3 H 3.807 0.02 2 604 67 67 SER C C 182.487 0.4 1 605 67 67 SER CA C 57.158 0.4 1 606 67 67 SER CB C 64.150 0.4 1 607 67 67 SER N N 112.246 0.3 1 608 68 68 SER H H 8.562 0.02 1 609 68 68 SER HA H 4.388 0.02 1 610 68 68 SER HB2 H 3.621 0.02 2 611 68 68 SER HB3 H 4.030 0.02 2 612 68 68 SER C C 182.879 0.4 1 613 68 68 SER CA C 57.428 0.4 1 614 68 68 SER CB C 63.955 0.4 1 615 68 68 SER N N 117.388 0.3 1 616 69 69 ALA H H 7.545 0.02 1 617 69 69 ALA HA H 3.621 0.02 1 618 69 69 ALA HB H 0.436 0.02 1 619 69 69 ALA C C 179.104 0.4 1 620 69 69 ALA CA C 50.670 0.4 1 621 69 69 ALA CB C 16.340 0.4 1 622 69 69 ALA N N 124.797 0.3 1 623 70 70 THR H H 7.676 0.02 1 624 70 70 THR HA H 4.489 0.02 1 625 70 70 THR HB H 4.534 0.02 1 626 70 70 THR HG1 H 5.141 0.02 1 627 70 70 THR HG2 H 1.040 0.02 1 628 70 70 THR C C 178.996 0.4 1 629 70 70 THR CA C 59.326 0.4 1 630 70 70 THR CB C 70.388 0.4 1 631 70 70 THR CG2 C 21.572 0.4 1 632 70 70 THR N N 109.686 0.3 1 633 71 71 GLU H H 9.275 0.02 1 634 71 71 GLU HA H 4.237 0.02 1 635 71 71 GLU HB2 H 2.153 0.02 2 636 71 71 GLU HB3 H 2.106 0.02 2 637 71 71 GLU HG3 H 2.398 0.02 2 638 71 71 GLU C C 176.452 0.4 1 639 71 71 GLU CA C 60.336 0.4 1 640 71 71 GLU CB C 31.921 0.4 1 641 71 71 GLU CG C 40.196 0.4 1 642 71 71 GLU N N 124.700 0.3 1 643 72 72 ALA H H 8.597 0.02 1 644 72 72 ALA HA H 4.192 0.02 1 645 72 72 ALA HB H 1.332 0.02 1 646 72 72 ALA CA C 53.840 0.4 1 647 72 72 ALA CB C 18.625 0.4 1 648 72 72 ALA N N 118.781 0.3 1 649 73 73 CYS H H 7.589 0.02 1 650 73 73 CYS HA H 4.232 0.02 1 651 73 73 CYS HB2 H 3.360 0.02 2 652 73 73 CYS HB3 H 3.190 0.02 2 653 73 73 CYS CA C 55.194 0.4 1 654 73 73 CYS CB C 43.230 0.4 1 655 73 73 CYS N N 109.660 0.3 1 656 74 74 LYS H H 7.690 0.02 1 657 74 74 LYS HA H 2.553 0.02 1 658 74 74 LYS HB2 H 1.240 0.02 2 659 74 74 LYS HB3 H 1.554 0.02 2 660 74 74 LYS HD2 H 0.655 0.02 2 661 74 74 LYS HD3 H 0.908 0.02 2 662 74 74 LYS HE2 H 2.580 0.02 2 663 74 74 LYS HE3 H 2.507 0.02 2 664 74 74 LYS HG2 H 0.132 0.02 2 665 74 74 LYS HG3 H 0.749 0.02 2 666 74 74 LYS C C 179.708 0.4 1 667 74 74 LYS CA C 58.114 0.4 1 668 74 74 LYS CB C 31.713 0.4 1 669 74 74 LYS CD C 28.085 0.4 1 670 74 74 LYS CE C 41.970 0.4 1 671 74 74 LYS CG C 23.909 0.4 1 672 74 74 LYS N N 128.693 0.3 1 673 75 75 GLY H H 8.914 0.02 1 674 75 75 GLY HA2 H 4.021 0.02 2 675 75 75 GLY HA3 H 3.943 0.02 2 676 75 75 GLY CA C 46.988 0.4 1 677 75 75 GLY N N 117.812 0.3 1 678 76 76 CYS H H 7.450 0.02 1 679 76 76 CYS HA H 4.120 0.02 1 680 76 76 CYS HB2 H 3.190 0.02 2 681 76 76 CYS HB3 H 3.330 0.02 2 682 76 76 CYS CA C 54.730 0.4 1 683 76 76 CYS CB C 42.810 0.4 1 684 76 76 CYS N N 114.003 0.3 1 685 77 77 LEU H H 7.297 0.02 1 686 77 77 LEU HA H 4.402 0.02 1 687 77 77 LEU HB2 H 1.487 0.02 2 688 77 77 LEU HB3 H 1.397 0.02 2 689 77 77 LEU HD1 H 0.172 0.02 2 690 77 77 LEU HD2 H 0.844 0.02 2 691 77 77 LEU HG H 1.331 0.02 1 692 77 77 LEU C C 181.827 0.4 1 693 77 77 LEU CA C 53.418 0.4 1 694 77 77 LEU CB C 45.518 0.4 1 695 77 77 LEU CD1 C 26.842 0.4 1 696 77 77 LEU CD2 C 22.272 0.4 1 697 77 77 LEU CG C 26.700 0.4 1 698 77 77 LEU N N 109.173 0.3 1 699 78 78 TRP H H 7.453 0.02 1 700 78 78 TRP HA H 4.246 0.02 1 701 78 78 TRP HB2 H 3.201 0.02 2 702 78 78 TRP HB3 H 3.405 0.02 2 703 78 78 TRP HD1 H 6.832 0.02 1 704 78 78 TRP HE1 H 10.052 0.02 1 705 78 78 TRP HE3 H 7.081 0.02 4 706 78 78 TRP HH2 H 7.175 0.02 1 707 78 78 TRP HZ2 H 7.696 0.02 4 708 78 78 TRP HZ3 H 7.119 0.02 4 709 78 78 TRP CA C 57.066 0.4 1 710 78 78 TRP CB C 28.044 0.4 1 711 78 78 TRP CD1 C 119.273 0.4 1 712 78 78 TRP CE3 C 107.679 0.4 1 713 78 78 TRP CH2 C 118.150 0.4 1 714 78 78 TRP CZ2 C 115.014 0.4 1 715 78 78 TRP CZ3 C 115.059 0.4 1 716 78 78 TRP N N 119.333 0.3 1 717 78 78 TRP NE1 N 127.638 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 281 '282,283,284' '705,707,708' stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $CBP-normal _Spectrometer_frequency_1H 700 _Mol_system_component_name 'CBP, monomer 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 SER H 4 SER HA 7.222 . . . 2 3JHNHA 5 VAL H 5 VAL HA 4.161 . . . 3 3JHNHA 6 GLY H 6 GLY HA 3.409 . . . 4 3JHNHA 8 ALA H 8 ALA HA 3.623 . . . 5 3JHNHA 9 PHE H 9 PHE HA 3.839 . . . 6 3JHNHA 10 ASP H 10 ASP HA 5.586 . . . 7 3JHNHA 11 LYS H 11 LYS HA 3.048 . . . 8 3JHNHA 12 TYR H 12 TYR HA 2.728 . . . 9 3JHNHA 13 ASN H 13 ASN HA 3.962 . . . 10 3JHNHA 14 GLU H 14 GLU HA 4.259 . . . 11 3JHNHA 15 ALA H 15 ALA HA 3.583 . . . 12 3JHNHA 16 VAL H 16 VAL HA 4.335 . . . 13 3JHNHA 17 ARG H 17 ARG HA 3.666 . . . 14 3JHNHA 18 VAL H 18 VAL HA 3.273 . . . 15 3JHNHA 19 PHE H 19 PHE HA 3.525 . . . 16 3JHNHA 20 THR H 20 THR HA 3.825 . . . 17 3JHNHA 21 GLN H 21 GLN HA 4.659 . . . 18 3JHNHA 22 LEU H 22 LEU HA 4.586 . . . 19 3JHNHA 23 SER H 23 SER HA 4.926 . . . 20 3JHNHA 25 ALA H 25 ALA HA 5.529 . . . 21 3JHNHA 27 ASN H 27 ASN HA 7.637 . . . 22 3JHNHA 28 CYS H 28 CYS HA 4.343 . . . 23 3JHNHA 29 ASP H 29 ASP HA 9.039 . . . 24 3JHNHA 30 TRP H 30 TRP HA 3.336 . . . 25 3JHNHA 31 ALA H 31 ALA HA 3.563 . . . 26 3JHNHA 32 ALA H 32 ALA HA 4.942 . . . 27 3JHNHA 33 CYS H 33 CYS HA 2.943 . . . 28 3JHNHA 34 LEU H 34 LEU HA 3.081 . . . 29 3JHNHA 35 SER H 35 SER HA 2.793 . . . 30 3JHNHA 37 LEU H 37 LEU HA 5.929 . . . 31 3JHNHA 38 SER H 38 SER HA 6.981 . . . 32 3JHNHA 39 ALA H 39 ALA HA 7.476 . . . 33 3JHNHA 40 SER H 40 SER HA 5.774 . . . 34 3JHNHA 41 SER H 41 SER HA 5.600 . . . 35 3JHNHA 42 ALA H 42 ALA HA 3.014 . . . 36 3JHNHA 43 ALA H 43 ALA HA 3.366 . . . 37 3JHNHA 44 CYS H 44 CYS HA 5.519 . . . 38 3JHNHA 45 ILE H 45 ILE HA 4.174 . . . 39 3JHNHA 46 ALA H 46 ALA HA 5.234 . . . 40 3JHNHA 47 ALA H 47 ALA HA 2.531 . . . 41 3JHNHA 48 VAL H 48 VAL HA 4.645 . . . 42 3JHNHA 51 LEU H 51 LEU HA 6.632 . . . 43 3JHNHA 52 GLY H 52 GLY HA 5.315 . . . 44 3JHNHA 54 ASP H 54 ASP HA 8.303 . . . 45 3JHNHA 55 VAL H 55 VAL HA 2.930 . . . 46 3JHNHA 57 LEU H 57 LEU HA 5.546 . . . 47 3JHNHA 58 ASP H 58 ASP HA 3.032 . . . 48 3JHNHA 59 LEU H 59 LEU HA 3.593 . . . 49 3JHNHA 60 ALA H 60 ALA HA 3.446 . . . 50 3JHNHA 61 CYS H 61 CYS HA 4.593 . . . 51 3JHNHA 62 ALA H 62 ALA HA 3.115 . . . 52 3JHNHA 63 ALA H 63 ALA HA 4.015 . . . 53 3JHNHA 64 THR H 64 THR HA 8.378 . . . 54 3JHNHA 65 ALA H 65 ALA HA 5.270 . . . 55 3JHNHA 66 THR H 66 THR HA 4.491 . . . 56 3JHNHA 67 SER H 67 SER HA 5.503 . . . 57 3JHNHA 68 SER H 68 SER HA 5.127 . . . 58 3JHNHA 69 ALA H 69 ALA HA 5.393 . . . 59 3JHNHA 70 THR H 70 THR HA 5.537 . . . 60 3JHNHA 71 GLU H 71 GLU HA 3.329 . . . 61 3JHNHA 72 ALA H 72 ALA HA 3.836 . . . 62 3JHNHA 73 CYS H 73 CYS HA 5.003 . . . 63 3JHNHA 74 LYS H 74 LYS HA 3.908 . . . 64 3JHNHA 75 GLY H 75 GLY HA 7.564 . . . 65 3JHNHA 76 CYS H 76 CYS HA 7.383 . . . 66 3JHNHA 77 LEU H 77 LEU HA 9.563 . . . stop_ save_