data_6854 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the first SH3 domain of Nck2 ; _BMRB_accession_number 6854 _BMRB_flat_file_name bmr6854.str _Entry_type original _Submission_date 2005-10-07 _Accession_date 2005-10-10 _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 Park Sunghyouk . . 2 Takeuchi Koh . . 3 Wagner Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 182 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-05-03 update author 'add the chemical shift references of carbon and nitrogen' 2006-05-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the first Src Homology 3 domain of Nck2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16604428 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Park Sunghyouk . . 2 Takeuchi Koh . . 3 Wagner Gerhard . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 34 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 208 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the first SH3 domain of Nck' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'the first SH3 domain of Nck' $Nck_SH3_domain_(1st) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nck_SH3_domain_(1st) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Nck SH3 domain (1st)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; MTEEVIVIAKWDYTAQQDQE LDIKKNERLWLLDDSKTWWR VRNAANRTGYVPSNYVERK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 GLU 5 VAL 6 ILE 7 VAL 8 ILE 9 ALA 10 LYS 11 TRP 12 ASP 13 TYR 14 THR 15 ALA 16 GLN 17 GLN 18 ASP 19 GLN 20 GLU 21 LEU 22 ASP 23 ILE 24 LYS 25 LYS 26 ASN 27 GLU 28 ARG 29 LEU 30 TRP 31 LEU 32 LEU 33 ASP 34 ASP 35 SER 36 LYS 37 THR 38 TRP 39 TRP 40 ARG 41 VAL 42 ARG 43 ASN 44 ALA 45 ALA 46 ASN 47 ARG 48 THR 49 GLY 50 TYR 51 VAL 52 PRO 53 SER 54 ASN 55 TYR 56 VAL 57 GLU 58 ARG 59 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2B86 "Solution Structure Of The First Src Homology 3 Domain Of Nck2" 100.00 67 100.00 100.00 2.33e-34 PDB 2JXB "Structure Of Cd3epsilon-Nck2 First Sh3 Domain Complex" 100.00 86 100.00 100.00 6.06e-34 GB AAY14937 "unknown [Homo sapiens]" 100.00 75 100.00 100.00 5.93e-34 GB EPQ18600 "Cytoplasmic protein NCK2 [Myotis brandtii]" 100.00 94 100.00 100.00 4.15e-34 GB EPY89463 "hypothetical protein CB1_000109005 [Camelus ferus]" 100.00 263 98.31 100.00 1.87e-32 REF NP_001004722 "cytoplasmic protein NCK2 isoform B [Homo sapiens]" 100.00 83 100.00 100.00 5.71e-34 REF XP_001516770 "PREDICTED: cytoplasmic protein NCK2-like, partial [Ornithorhynchus anatinus]" 100.00 75 100.00 100.00 5.93e-34 REF XP_005037783 "PREDICTED: cytoplasmic protein NCK2-like [Ficedula albicollis]" 100.00 95 98.31 100.00 6.80e-34 REF XP_005276048 "PREDICTED: cytoplasmic protein NCK2-like [Homo sapiens]" 100.00 96 100.00 100.00 1.69e-34 REF XP_005575245 "PREDICTED: cytoplasmic protein NCK2 isoform X4 [Macaca fascicularis]" 100.00 85 100.00 100.00 4.80e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nck_SH3_domain_(1st) Human 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 $Nck_SH3_domain_(1st) 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nck_SH3_domain_(1st) 0.6 mM '[U-13C; U-15N]' 'Sodium Phosphate' 50 mM . EDTA 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_13C_edited_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edited NOESY' _Sample_label $sample_1 save_ save_15N_edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N edited NOESY' _Sample_label $sample_1 save_ save_HCCH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label $sample_1 save_ save_D2O_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O TOCSY' _Sample_label $sample_1 save_ save_D2O_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O NOESY' _Sample_label $sample_1 save_ save_HCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ save_CCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_D2O_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_D2O_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCONH _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCONH _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.25144952 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.10132905 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' HNCACB CBCACONH '13C edited NOESY' '15N edited NOESY' 'HCCH TOCSY' 'D2O TOCSY' 'D2O NOESY' HCCONH CCONH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'the first SH3 domain of Nck' _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 2 2 THR H H 8.176 0.020 1 2 2 2 THR HA H 4.344 0.020 1 3 2 2 THR HB H 4.147 0.020 1 4 2 2 THR HG2 H 1.181 0.020 1 5 2 2 THR CA C 62.402 0.400 1 6 2 2 THR CB C 69.934 0.400 1 7 2 2 THR CG2 C 21.861 0.400 1 8 2 2 THR N N 119.938 0.400 1 9 3 3 GLU H H 8.445 0.020 1 10 3 3 GLU HA H 4.342 0.020 1 11 3 3 GLU HG2 H 2.242 0.020 1 12 3 3 GLU HG3 H 2.242 0.020 1 13 3 3 GLU CA C 56.536 0.400 1 14 3 3 GLU CB C 30.924 0.400 1 15 3 3 GLU CG C 36.350 0.400 1 16 3 3 GLU N N 124.037 0.400 1 17 4 4 GLU H H 8.556 0.020 1 18 4 4 GLU HA H 4.468 0.020 1 19 4 4 GLU HB3 H 2.025 0.020 2 20 4 4 GLU HG2 H 2.311 0.020 2 21 4 4 GLU HG3 H 2.265 0.020 2 22 4 4 GLU CA C 56.763 0.400 1 23 4 4 GLU CB C 31.040 0.400 1 24 4 4 GLU CG C 36.720 0.400 1 25 4 4 GLU N N 123.002 0.400 1 26 5 5 VAL H H 8.391 0.020 1 27 5 5 VAL HA H 4.229 0.020 1 28 5 5 VAL HB H 2.073 0.020 1 29 5 5 VAL HG1 H 0.901 0.020 1 30 5 5 VAL HG2 H 0.852 0.020 1 31 5 5 VAL CA C 62.093 0.400 1 32 5 5 VAL CB C 34.087 0.400 1 33 5 5 VAL CG1 C 20.841 0.400 1 34 5 5 VAL CG2 C 21.647 0.400 1 35 5 5 VAL N N 123.193 0.400 1 36 6 6 ILE H H 8.312 0.020 1 37 6 6 ILE HA H 4.553 0.020 1 38 6 6 ILE HB H 1.604 0.020 1 39 6 6 ILE HG12 H 0.635 0.020 2 40 6 6 ILE HG13 H 1.189 0.020 2 41 6 6 ILE HG2 H 0.536 0.020 1 42 6 6 ILE HD1 H 0.303 0.020 1 43 6 6 ILE CA C 59.630 0.400 1 44 6 6 ILE CB C 38.657 0.400 1 45 6 6 ILE CG1 C 27.801 0.400 1 46 6 6 ILE CG2 C 17.738 0.400 1 47 6 6 ILE CD1 C 11.369 0.400 1 48 6 6 ILE N N 126.699 0.400 1 49 7 7 VAL H H 8.953 0.020 1 50 7 7 VAL HA H 4.946 0.020 1 51 7 7 VAL HB H 1.946 0.020 1 52 7 7 VAL HG1 H 0.706 0.020 1 53 7 7 VAL HG2 H 0.902 0.020 1 54 7 7 VAL CA C 58.408 0.400 1 55 7 7 VAL CB C 35.424 0.400 1 56 7 7 VAL CG1 C 19.911 0.400 1 57 7 7 VAL CG2 C 23.473 0.400 1 58 7 7 VAL N N 119.354 0.400 1 59 8 8 ILE H H 8.567 0.020 1 60 8 8 ILE HA H 5.013 0.020 1 61 8 8 ILE HB H 1.588 0.020 1 62 8 8 ILE HG12 H 1.296 0.020 2 63 8 8 ILE HG13 H 1.027 0.020 2 64 8 8 ILE HG2 H 0.702 0.020 1 65 8 8 ILE HD1 H 0.667 0.020 1 66 8 8 ILE CA C 58.353 0.400 1 67 8 8 ILE CB C 40.609 0.400 1 68 8 8 ILE CG1 C 28.097 0.400 1 69 8 8 ILE CG2 C 17.544 0.400 1 70 8 8 ILE CD1 C 12.386 0.400 1 71 8 8 ILE N N 119.310 0.400 1 72 9 9 ALA H H 8.675 0.020 1 73 9 9 ALA HA H 4.529 0.020 1 74 9 9 ALA HB H 1.569 0.020 1 75 9 9 ALA CA C 52.991 0.400 1 76 9 9 ALA CB C 20.014 0.400 1 77 9 9 ALA N N 128.825 0.400 1 78 10 10 LYS H H 9.326 0.020 1 79 10 10 LYS HA H 3.688 0.020 1 80 10 10 LYS HB2 H 0.424 0.020 1 81 10 10 LYS HB3 H 0.424 0.020 1 82 10 10 LYS HG2 H 0.660 0.020 2 83 10 10 LYS HG3 H 0.730 0.020 2 84 10 10 LYS HD2 H 0.660 0.020 2 85 10 10 LYS HD3 H 0.730 0.020 2 86 10 10 LYS HE2 H 2.226 0.020 1 87 10 10 LYS HE3 H 2.226 0.020 1 88 10 10 LYS CA C 58.153 0.400 1 89 10 10 LYS CB C 33.579 0.400 1 90 10 10 LYS CG C 24.993 0.400 1 91 10 10 LYS CD C 29.280 0.400 1 92 10 10 LYS CE C 41.772 0.400 1 93 10 10 LYS N N 126.704 0.400 1 94 11 11 TRP H H 7.019 0.020 1 95 11 11 TRP HA H 4.865 0.020 1 96 11 11 TRP HB2 H 3.419 0.020 2 97 11 11 TRP HB3 H 2.826 0.020 2 98 11 11 TRP HD1 H 7.080 0.020 1 99 11 11 TRP HE1 H 9.896 0.020 1 100 11 11 TRP HE3 H 6.326 0.020 1 101 11 11 TRP HZ2 H 7.315 0.020 1 102 11 11 TRP HZ3 H 6.660 0.020 1 103 11 11 TRP HH2 H 6.990 0.020 1 104 11 11 TRP CA C 55.095 0.400 1 105 11 11 TRP CB C 33.987 0.400 1 106 11 11 TRP N N 111.771 0.400 1 107 11 11 TRP NE1 N 129.067 0.400 1 108 12 12 ASP H H 8.403 0.020 1 109 12 12 ASP HA H 4.763 0.020 1 110 12 12 ASP HB2 H 2.864 0.020 2 111 12 12 ASP HB3 H 2.649 0.020 2 112 12 12 ASP CA C 55.029 0.400 1 113 12 12 ASP CB C 41.904 0.400 1 114 12 12 ASP N N 117.223 0.400 1 115 13 13 TYR H H 8.804 0.020 1 116 13 13 TYR HA H 4.674 0.020 1 117 13 13 TYR HB2 H 2.949 0.020 2 118 13 13 TYR HB3 H 2.919 0.020 2 119 13 13 TYR HD1 H 7.004 0.020 1 120 13 13 TYR HE1 H 6.874 0.020 1 121 13 13 TYR CA C 59.629 0.400 1 122 13 13 TYR CB C 41.890 0.400 1 123 13 13 TYR N N 121.033 0.400 1 124 14 14 THR H H 7.212 0.020 1 125 14 14 THR HA H 4.497 0.020 1 126 14 14 THR HB H 3.610 0.020 1 127 14 14 THR HG2 H 1.112 0.020 1 128 14 14 THR CA C 60.853 0.400 1 129 14 14 THR CB C 70.147 0.400 1 130 14 14 THR CG2 C 21.673 0.400 1 131 14 14 THR N N 124.580 0.400 1 132 15 15 ALA H H 8.847 0.020 1 133 15 15 ALA HA H 4.252 0.020 1 134 15 15 ALA HB H 1.303 0.020 1 135 15 15 ALA CA C 53.420 0.400 1 136 15 15 ALA CB C 20.103 0.400 1 137 15 15 ALA N N 128.851 0.400 1 138 16 16 GLN H H 9.141 0.020 1 139 16 16 GLN HA H 4.292 0.020 1 140 16 16 GLN HB2 H 2.178 0.020 2 141 16 16 GLN HB3 H 2.324 0.020 2 142 16 16 GLN HG2 H 2.549 0.020 2 143 16 16 GLN HG3 H 2.464 0.020 2 144 16 16 GLN HE21 H 6.898 0.020 2 145 16 16 GLN HE22 H 7.428 0.020 2 146 16 16 GLN CA C 55.396 0.400 1 147 16 16 GLN CB C 31.324 0.400 1 148 16 16 GLN CG C 34.454 0.400 1 149 16 16 GLN N N 120.594 0.400 1 150 16 16 GLN NE2 N 113.830 0.400 1 151 17 17 GLN H H 7.221 0.020 1 152 17 17 GLN HA H 4.591 0.020 1 153 17 17 GLN HB2 H 2.313 0.020 2 154 17 17 GLN HB3 H 1.723 0.020 2 155 17 17 GLN HG2 H 2.203 0.020 1 156 17 17 GLN HG3 H 2.203 0.020 1 157 17 17 GLN HE21 H 6.611 0.020 2 158 17 17 GLN HE22 H 7.493 0.020 2 159 17 17 GLN CA C 54.127 0.400 1 160 17 17 GLN CB C 32.763 0.400 1 161 17 17 GLN CG C 33.567 0.400 1 162 17 17 GLN N N 114.269 0.400 1 163 17 17 GLN NE2 N 111.824 0.400 1 164 18 18 ASP H H 8.818 0.020 1 165 18 18 ASP HA H 4.373 0.020 1 166 18 18 ASP HB2 H 2.695 0.020 1 167 18 18 ASP HB3 H 2.695 0.020 1 168 18 18 ASP CA C 57.666 0.400 1 169 18 18 ASP CB C 41.323 0.400 1 170 18 18 ASP N N 120.992 0.400 1 171 19 19 GLN H H 8.316 0.020 1 172 19 19 GLN HA H 4.532 0.020 1 173 19 19 GLN HB3 H 1.718 0.020 2 174 19 19 GLN HG2 H 2.334 0.020 1 175 19 19 GLN HG3 H 2.334 0.020 1 176 19 19 GLN HE21 H 6.700 0.020 2 177 19 19 GLN HE22 H 7.451 0.020 2 178 19 19 GLN CA C 56.796 0.400 1 179 19 19 GLN CB C 28.425 0.400 1 180 19 19 GLN CG C 34.084 0.400 1 181 19 19 GLN N N 113.573 0.400 1 182 19 19 GLN NE2 N 112.228 0.400 1 183 20 20 GLU H H 7.725 0.020 1 184 20 20 GLU HA H 5.348 0.020 1 185 20 20 GLU HB2 H 2.578 0.020 2 186 20 20 GLU HB3 H 1.716 0.020 2 187 20 20 GLU HG2 H 2.096 0.020 2 188 20 20 GLU HG3 H 2.318 0.020 2 189 20 20 GLU CA C 55.881 0.400 1 190 20 20 GLU CB C 32.808 0.400 1 191 20 20 GLU CG C 37.632 0.400 1 192 20 20 GLU N N 120.137 0.400 1 193 21 21 LEU H H 7.878 0.020 1 194 21 21 LEU HA H 4.682 0.020 1 195 21 21 LEU HB2 H 1.527 0.020 1 196 21 21 LEU HB3 H 1.527 0.020 1 197 21 21 LEU HG H 1.583 0.020 1 198 21 21 LEU HD1 H 0.634 0.020 1 199 21 21 LEU HD2 H 0.740 0.020 1 200 21 21 LEU CA C 53.510 0.400 1 201 21 21 LEU CB C 46.779 0.400 1 202 21 21 LEU CG C 26.017 0.400 1 203 21 21 LEU CD1 C 26.017 0.400 1 204 21 21 LEU CD2 C 24.245 0.400 1 205 21 21 LEU N N 122.315 0.400 1 206 22 22 ASP H H 7.540 0.020 1 207 22 22 ASP HA H 5.169 0.020 1 208 22 22 ASP HB2 H 2.749 0.020 2 209 22 22 ASP HB3 H 2.564 0.020 2 210 22 22 ASP CA C 54.409 0.400 1 211 22 22 ASP CB C 42.488 0.400 1 212 22 22 ASP N N 120.847 0.400 1 213 23 23 ILE H H 8.985 0.020 1 214 23 23 ILE HA H 5.130 0.020 1 215 23 23 ILE HB H 1.866 0.020 1 216 23 23 ILE HG12 H 1.479 0.020 2 217 23 23 ILE HG13 H 1.793 0.020 2 218 23 23 ILE HG2 H 0.899 0.020 1 219 23 23 ILE HD1 H 0.900 0.020 1 220 23 23 ILE CA C 59.908 0.400 1 221 23 23 ILE CB C 42.633 0.400 1 222 23 23 ILE CG1 C 26.027 0.400 1 223 23 23 ILE CG2 C 19.397 0.400 1 224 23 23 ILE CD1 C 13.028 0.400 1 225 23 23 ILE N N 115.641 0.400 1 226 24 24 LYS H H 9.001 0.020 1 227 24 24 LYS HA H 5.086 0.020 1 228 24 24 LYS HB2 H 1.704 0.020 2 229 24 24 LYS HB3 H 1.473 0.020 2 230 24 24 LYS HG2 H 1.665 0.020 2 231 24 24 LYS HG3 H 1.473 0.020 2 232 24 24 LYS HD2 H 1.666 0.020 2 233 24 24 LYS HD3 H 1.701 0.020 2 234 24 24 LYS HE2 H 3.010 0.020 1 235 24 24 LYS HE3 H 3.010 0.020 1 236 24 24 LYS CA C 53.236 0.400 1 237 24 24 LYS CB C 35.756 0.400 1 238 24 24 LYS CG C 24.759 0.400 1 239 24 24 LYS CD C 29.206 0.400 1 240 24 24 LYS CE C 42.585 0.400 1 241 24 24 LYS N N 123.424 0.400 1 242 25 25 LYS H H 9.018 0.020 1 243 25 25 LYS HA H 3.115 0.020 1 244 25 25 LYS HB2 H 1.662 0.020 1 245 25 25 LYS HB3 H 1.662 0.020 1 246 25 25 LYS HG2 H 1.183 0.020 2 247 25 25 LYS HG3 H 1.277 0.020 2 248 25 25 LYS HD2 H 1.713 0.020 1 249 25 25 LYS HD3 H 1.713 0.020 1 250 25 25 LYS HE2 H 3.072 0.020 1 251 25 25 LYS HE3 H 3.072 0.020 1 252 25 25 LYS CA C 59.385 0.400 1 253 25 25 LYS CB C 32.888 0.400 1 254 25 25 LYS CG C 24.845 0.400 1 255 25 25 LYS CD C 30.093 0.400 1 256 25 25 LYS CE C 42.585 0.400 1 257 25 25 LYS N N 121.245 0.400 1 258 26 26 ASN H H 8.739 0.020 1 259 26 26 ASN HA H 4.176 0.020 1 260 26 26 ASN HB2 H 3.282 0.020 2 261 26 26 ASN HB3 H 2.952 0.020 2 262 26 26 ASN HD21 H 7.013 0.020 2 263 26 26 ASN HD22 H 7.636 0.020 2 264 26 26 ASN CA C 56.083 0.400 1 265 26 26 ASN CB C 37.611 0.400 1 266 26 26 ASN N N 118.668 0.400 1 267 26 26 ASN ND2 N 113.658 0.400 1 268 27 27 GLU H H 8.648 0.020 1 269 27 27 GLU HA H 4.148 0.020 1 270 27 27 GLU HB3 H 2.069 0.020 2 271 27 27 GLU HG2 H 2.333 0.020 1 272 27 27 GLU HG3 H 2.333 0.020 1 273 27 27 GLU CA C 57.996 0.400 1 274 27 27 GLU CB C 32.070 0.400 1 275 27 27 GLU CG C 36.524 0.400 1 276 27 27 GLU N N 124.019 0.400 1 277 28 28 ARG H H 8.389 0.020 1 278 28 28 ARG HA H 4.512 0.020 1 279 28 28 ARG HB2 H 1.443 0.020 2 280 28 28 ARG HB3 H 1.653 0.020 2 281 28 28 ARG HG2 H 1.183 0.020 2 282 28 28 ARG HG3 H 1.443 0.020 2 283 28 28 ARG HD2 H 3.042 0.020 2 284 28 28 ARG HD3 H 2.989 0.020 2 285 28 28 ARG CA C 56.393 0.400 1 286 28 28 ARG CB C 31.240 0.400 1 287 28 28 ARG CG C 28.319 0.400 1 288 28 28 ARG CD C 43.989 0.400 1 289 28 28 ARG N N 124.708 0.400 1 290 29 29 LEU H H 8.873 0.020 1 291 29 29 LEU HA H 4.920 0.020 1 292 29 29 LEU HB2 H 1.263 0.020 2 293 29 29 LEU HB3 H 1.478 0.020 2 294 29 29 LEU HG H 1.571 0.020 1 295 29 29 LEU HD1 H 0.894 0.020 1 296 29 29 LEU HD2 H 0.807 0.020 1 297 29 29 LEU CA C 53.569 0.400 1 298 29 29 LEU CB C 46.395 0.400 1 299 29 29 LEU CG C 27.358 0.400 1 300 29 29 LEU CD1 C 24.629 0.400 1 301 29 29 LEU CD2 C 26.986 0.400 1 302 29 29 LEU N N 125.527 0.400 1 303 30 30 TRP H H 9.202 0.020 1 304 30 30 TRP HA H 4.983 0.020 1 305 30 30 TRP HB2 H 3.087 0.020 2 306 30 30 TRP HB3 H 2.990 0.020 2 307 30 30 TRP HD1 H 7.016 0.020 1 308 30 30 TRP HE1 H 10.221 0.020 1 309 30 30 TRP HE3 H 7.728 0.020 1 310 30 30 TRP HZ2 H 7.425 0.020 1 311 30 30 TRP HZ3 H 6.830 0.020 1 312 30 30 TRP HH2 H 7.156 0.020 1 313 30 30 TRP CA C 58.600 0.400 1 314 30 30 TRP CB C 31.265 0.400 1 315 30 30 TRP N N 121.346 0.400 1 316 30 30 TRP NE1 N 129.526 0.400 1 317 31 31 LEU H H 9.102 0.020 1 318 31 31 LEU HA H 4.301 0.020 1 319 31 31 LEU HB2 H 1.138 0.020 2 320 31 31 LEU HB3 H 1.893 0.020 2 321 31 31 LEU HG H 1.133 0.020 1 322 31 31 LEU HD1 H 0.358 0.020 1 323 31 31 LEU HD2 H 0.581 0.020 1 324 31 31 LEU CA C 55.830 0.400 1 325 31 31 LEU CB C 43.758 0.400 1 326 31 31 LEU CG C 27.210 0.400 1 327 31 31 LEU CD1 C 25.647 0.400 1 328 31 31 LEU CD2 C 24.197 0.400 1 329 31 31 LEU N N 124.901 0.400 1 330 32 32 LEU H H 9.021 0.020 1 331 32 32 LEU HA H 4.590 0.020 1 332 32 32 LEU HB2 H 1.517 0.020 2 333 32 32 LEU HB3 H 1.249 0.020 2 334 32 32 LEU HG H 1.619 0.020 1 335 32 32 LEU HD1 H 0.767 0.020 1 336 32 32 LEU HD2 H 0.772 0.020 1 337 32 32 LEU CA C 55.712 0.400 1 338 32 32 LEU CB C 42.955 0.400 1 339 32 32 LEU CG C 27.728 0.400 1 340 32 32 LEU CD1 C 22.745 0.400 1 341 32 32 LEU CD2 C 26.174 0.400 1 342 32 32 LEU N N 126.339 0.400 1 343 33 33 ASP H H 7.458 0.020 1 344 33 33 ASP HA H 4.738 0.020 1 345 33 33 ASP HB2 H 2.752 0.020 1 346 33 33 ASP HB3 H 2.752 0.020 1 347 33 33 ASP CA C 55.564 0.400 1 348 33 33 ASP CB C 43.660 0.400 1 349 33 33 ASP N N 115.276 0.400 1 350 34 34 ASP H H 8.305 0.020 1 351 34 34 ASP HA H 3.864 0.020 1 352 34 34 ASP HB2 H 1.900 0.020 2 353 34 34 ASP HB3 H 1.093 0.020 2 354 34 34 ASP CA C 52.456 0.400 1 355 34 34 ASP CB C 40.273 0.400 1 356 34 34 ASP N N 128.620 0.400 1 357 35 35 SER H H 8.427 0.020 1 358 35 35 SER HB2 H 4.039 0.020 2 359 35 35 SER HB3 H 4.225 0.020 2 360 35 35 SER CA C 61.704 0.400 1 361 35 35 SER CB C 64.280 0.400 1 362 35 35 SER N N 115.482 0.400 1 363 36 36 LYS H H 8.406 0.020 1 364 36 36 LYS HA H 4.895 0.020 1 365 36 36 LYS HB2 H 2.273 0.020 2 366 36 36 LYS HB3 H 2.333 0.020 2 367 36 36 LYS HG2 H 1.686 0.020 2 368 36 36 LYS HG3 H 1.573 0.020 2 369 36 36 LYS HD2 H 1.752 0.020 2 370 36 36 LYS HD3 H 1.777 0.020 2 371 36 36 LYS HE2 H 3.072 0.020 1 372 36 36 LYS HE3 H 3.072 0.020 1 373 36 36 LYS CA C 55.471 0.400 1 374 36 36 LYS CB C 34.298 0.400 1 375 36 36 LYS CG C 25.435 0.400 1 376 36 36 LYS CD C 29.575 0.400 1 377 36 36 LYS CE C 42.733 0.400 1 378 36 36 LYS N N 122.112 0.400 1 379 37 37 THR H H 8.134 0.020 1 380 37 37 THR HA H 4.153 0.020 1 381 37 37 THR HB H 4.321 0.020 1 382 37 37 THR HG2 H 1.272 0.020 1 383 37 37 THR CA C 64.847 0.400 1 384 37 37 THR CB C 69.196 0.400 1 385 37 37 THR CG2 C 22.472 0.400 1 386 37 37 THR N N 109.711 0.400 1 387 38 38 TRP H H 7.515 0.020 1 388 38 38 TRP HA H 4.794 0.020 1 389 38 38 TRP HB2 H 3.060 0.020 2 390 38 38 TRP HB3 H 2.916 0.020 2 391 38 38 TRP HD1 H 7.184 0.020 1 392 38 38 TRP HE1 H 10.164 0.020 1 393 38 38 TRP HE3 H 7.002 0.020 1 394 38 38 TRP HZ2 H 7.379 0.020 1 395 38 38 TRP HZ3 H 6.743 0.020 1 396 38 38 TRP HH2 H 7.315 0.020 1 397 38 38 TRP CA C 57.125 0.400 1 398 38 38 TRP CB C 29.826 0.400 1 399 38 38 TRP N N 121.554 0.400 1 400 38 38 TRP NE1 N 130.225 0.400 1 401 39 39 TRP H H 9.314 0.020 1 402 39 39 TRP HA H 5.382 0.020 1 403 39 39 TRP HB2 H 2.909 0.020 2 404 39 39 TRP HB3 H 2.815 0.020 2 405 39 39 TRP HD1 H 7.229 0.020 1 406 39 39 TRP HE1 H 9.809 0.020 1 407 39 39 TRP HE3 H 7.031 0.020 1 408 39 39 TRP HZ2 H 7.557 0.020 1 409 39 39 TRP HZ3 H 6.719 0.020 1 410 39 39 TRP HH2 H 7.216 0.020 1 411 39 39 TRP CA C 54.668 0.400 1 412 39 39 TRP CB C 30.993 0.400 1 413 39 39 TRP N N 125.576 0.400 1 414 39 39 TRP NE1 N 129.829 0.400 1 415 40 40 ARG H H 8.736 0.020 1 416 40 40 ARG HA H 4.481 0.020 1 417 40 40 ARG HB2 H 1.443 0.020 2 418 40 40 ARG HB3 H 1.718 0.020 2 419 40 40 ARG HG2 H 0.764 0.020 2 420 40 40 ARG HG3 H 1.173 0.020 2 421 40 40 ARG HD2 H 2.972 0.020 1 422 40 40 ARG HD3 H 2.972 0.020 1 423 40 40 ARG CA C 55.637 0.400 1 424 40 40 ARG CB C 32.658 0.400 1 425 40 40 ARG CG C 28.750 0.400 1 426 40 40 ARG CD C 43.620 0.400 1 427 40 40 ARG N N 124.291 0.400 1 428 41 41 VAL H H 9.233 0.020 1 429 41 41 VAL HA H 5.526 0.020 1 430 41 41 VAL HB H 2.125 0.020 1 431 41 41 VAL HG1 H 0.850 0.020 1 432 41 41 VAL HG2 H 0.833 0.020 1 433 41 41 VAL CA C 58.951 0.400 1 434 41 41 VAL CB C 37.009 0.400 1 435 41 41 VAL CG1 C 19.708 0.400 1 436 41 41 VAL CG2 C 21.640 0.400 1 437 41 41 VAL N N 121.443 0.400 1 438 42 42 ARG H H 9.223 0.020 1 439 42 42 ARG HA H 5.512 0.020 1 440 42 42 ARG HB2 H 1.913 0.020 2 441 42 42 ARG HB3 H 1.648 0.020 2 442 42 42 ARG HG2 H 1.403 0.020 2 443 42 42 ARG HG3 H 2.088 0.020 2 444 42 42 ARG HD2 H 3.062 0.020 2 445 42 42 ARG HD3 H 3.122 0.020 2 446 42 42 ARG CA C 53.881 0.400 1 447 42 42 ARG CB C 35.682 0.400 1 448 42 42 ARG CG C 27.728 0.400 1 449 42 42 ARG CD C 43.841 0.400 1 450 42 42 ARG N N 119.840 0.400 1 451 43 43 ASN H H 8.729 0.020 1 452 43 43 ASN HA H 5.410 0.020 1 453 43 43 ASN HB2 H 2.902 0.020 2 454 43 43 ASN HB3 H 3.786 0.020 2 455 43 43 ASN HD21 H 6.688 0.020 2 456 43 43 ASN HD22 H 7.482 0.020 2 457 43 43 ASN CA C 50.885 0.400 1 458 43 43 ASN CB C 41.061 0.400 1 459 43 43 ASN N N 123.158 0.400 1 460 43 43 ASN ND2 N 113.225 0.400 1 461 44 44 ALA H H 9.498 0.020 1 462 44 44 ALA HA H 4.202 0.020 1 463 44 44 ALA HB H 1.678 0.020 1 464 44 44 ALA CA C 54.994 0.400 1 465 44 44 ALA CB C 18.566 0.400 1 466 44 44 ALA N N 121.832 0.400 1 467 45 45 ALA H H 7.578 0.020 1 468 45 45 ALA HA H 4.450 0.020 1 469 45 45 ALA HB H 1.449 0.020 1 470 45 45 ALA CA C 51.888 0.400 1 471 45 45 ALA CB C 18.105 0.400 1 472 45 45 ALA N N 120.287 0.400 1 473 46 46 ASN H H 8.374 0.020 1 474 46 46 ASN HA H 4.154 0.020 1 475 46 46 ASN HB2 H 3.136 0.020 2 476 46 46 ASN HB3 H 2.941 0.020 2 477 46 46 ASN HD21 H 6.744 0.020 2 478 46 46 ASN HD22 H 7.497 0.020 2 479 46 46 ASN CA C 55.103 0.400 1 480 46 46 ASN CB C 37.350 0.400 1 481 46 46 ASN N N 112.902 0.400 1 482 46 46 ASN ND2 N 112.563 0.400 1 483 47 47 ARG H H 8.222 0.020 1 484 47 47 ARG HA H 4.536 0.020 1 485 47 47 ARG HB2 H 1.603 0.020 2 486 47 47 ARG HB3 H 1.803 0.020 2 487 47 47 ARG HG3 H 1.765 0.020 2 488 47 47 ARG HD2 H 3.242 0.020 1 489 47 47 ARG HD3 H 3.242 0.020 1 490 47 47 ARG CA C 55.870 0.400 1 491 47 47 ARG CB C 31.208 0.400 1 492 47 47 ARG CG C 28.090 0.400 1 493 47 47 ARG CD C 43.620 0.400 1 494 47 47 ARG N N 120.694 0.400 1 495 48 48 THR H H 8.326 0.020 1 496 48 48 THR HA H 5.666 0.020 1 497 48 48 THR HB H 3.882 0.020 1 498 48 48 THR HG2 H 1.047 0.020 1 499 48 48 THR CA C 59.713 0.400 1 500 48 48 THR CB C 72.010 0.400 1 501 48 48 THR CG2 C 21.639 0.400 1 502 48 48 THR N N 113.797 0.400 1 503 49 49 GLY H H 8.689 0.020 1 504 49 49 GLY HA2 H 3.886 0.020 2 505 49 49 GLY HA3 H 4.092 0.020 2 506 49 49 GLY CA C 45.375 0.400 1 507 49 49 GLY N N 108.356 0.400 1 508 50 50 TYR H H 9.006 0.020 1 509 50 50 TYR HA H 5.732 0.020 1 510 50 50 TYR HB2 H 3.071 0.020 2 511 50 50 TYR HB3 H 2.652 0.020 2 512 50 50 TYR HD1 H 7.024 0.020 1 513 50 50 TYR HE1 H 6.900 0.020 1 514 50 50 TYR CA C 58.579 0.400 1 515 50 50 TYR CB C 42.120 0.400 1 516 50 50 TYR N N 118.419 0.400 1 517 51 51 VAL H H 9.093 0.020 1 518 51 51 VAL HA H 4.788 0.020 1 519 51 51 VAL HB H 1.747 0.020 1 520 51 51 VAL HG1 H 0.684 0.020 1 521 51 51 VAL HG2 H 1.057 0.020 1 522 51 51 VAL CA C 57.744 0.400 1 523 51 51 VAL CB C 33.632 0.400 1 524 51 51 VAL CG1 C 18.557 0.400 1 525 51 51 VAL CG2 C 23.456 0.400 1 526 51 51 VAL N N 111.975 0.400 1 527 52 52 PRO HA H 3.253 0.020 1 528 52 52 PRO HB2 H 1.448 0.020 2 529 52 52 PRO HB3 H 1.353 0.020 2 530 52 52 PRO HG2 H 0.629 0.020 2 531 52 52 PRO HG3 H 0.344 0.020 2 532 52 52 PRO HD2 H 2.330 0.020 2 533 52 52 PRO HD3 H 2.053 0.020 2 534 52 52 PRO CA C 62.599 0.400 1 535 52 52 PRO CB C 30.719 0.400 1 536 52 52 PRO CG C 27.356 0.400 1 537 52 52 PRO CD C 49.681 0.400 1 538 53 53 SER H H 7.821 0.020 1 539 53 53 SER HA H 2.522 0.020 1 540 53 53 SER HB2 H 2.078 0.020 2 541 53 53 SER HB3 H 2.230 0.020 2 542 53 53 SER CA C 61.236 0.400 1 543 53 53 SER CB C 60.298 0.400 1 544 53 53 SER N N 118.743 0.400 1 545 54 54 ASN HA H 4.436 0.020 1 546 54 54 ASN HB2 H 2.902 0.020 2 547 54 54 ASN HB3 H 2.669 0.020 2 548 54 54 ASN HD21 H 7.646 0.020 2 549 54 54 ASN HD22 H 6.806 0.020 2 550 54 54 ASN CA C 54.130 0.400 1 551 54 54 ASN CB C 36.912 0.400 1 552 54 54 ASN ND2 N 113.254 0.400 1 553 55 55 TYR H H 7.897 0.020 1 554 55 55 TYR HA H 4.379 0.020 1 555 55 55 TYR HB2 H 3.208 0.020 2 556 55 55 TYR HB3 H 3.024 0.020 2 557 55 55 TYR HD1 H 7.161 0.020 1 558 55 55 TYR HE1 H 7.083 0.020 1 559 55 55 TYR CA C 59.808 0.400 1 560 55 55 TYR CB C 38.735 0.400 1 561 55 55 TYR N N 118.191 0.400 1 562 56 56 VAL H H 7.226 0.020 1 563 56 56 VAL HA H 5.067 0.020 1 564 56 56 VAL HB H 1.813 0.020 1 565 56 56 VAL HG1 H 0.722 0.020 1 566 56 56 VAL HG2 H 0.669 0.020 1 567 56 56 VAL CA C 58.700 0.400 1 568 56 56 VAL CB C 35.733 0.400 1 569 56 56 VAL CG1 C 19.826 0.400 1 570 56 56 VAL CG2 C 22.260 0.400 1 571 56 56 VAL N N 111.148 0.400 1 572 57 57 GLU H H 8.581 0.020 1 573 57 57 GLU HA H 4.717 0.020 1 574 57 57 GLU HG2 H 2.063 0.020 1 575 57 57 GLU HG3 H 2.063 0.020 1 576 57 57 GLU CA C 54.528 0.400 1 577 57 57 GLU CB C 33.556 0.400 1 578 57 57 GLU CG C 36.228 0.400 1 579 57 57 GLU N N 118.908 0.400 1 580 58 58 ARG H H 8.979 0.020 1 581 58 58 ARG HA H 4.493 0.020 1 582 58 58 ARG HB2 H 1.713 0.020 2 583 58 58 ARG HB3 H 1.893 0.020 2 584 58 58 ARG HD3 H 3.122 0.020 2 585 58 58 ARG CA C 56.811 0.400 1 586 58 58 ARG CB C 31.483 0.400 1 587 58 58 ARG CG C 28.393 0.400 1 588 58 58 ARG CD C 43.915 0.400 1 589 58 58 ARG N N 124.734 0.400 1 590 59 59 LYS H H 8.520 0.020 1 591 59 59 LYS CA C 56.435 0.400 1 592 59 59 LYS CB C 33.407 0.400 1 593 59 59 LYS N N 124.952 0.400 1 stop_ save_