data_11572 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the human Smoothelin CH domain ; _BMRB_accession_number 11572 _BMRB_flat_file_name bmr11572.str _Entry_type original _Submission_date 2014-07-31 _Accession_date 2014-07-31 _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 Kasai Takuma . . 2 Koshiba Seizo . . 3 Yokoyama Jun . . 4 Kigawa Takanori . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 "13C chemical shifts" 352 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-11 original BMRB . stop_ _Original_release_date 2014-08-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Stable isotope labeling strategy based on coding theory. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26293126 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kasai Takuma . . 2 Koshiba Seizo . . 3 Yokoyama Jun . . 4 Kigawa Takanori . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 63 _Journal_issue 2 _Journal_ISSN 0925-2738 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 213 _Page_last 221 _Year 2015 _Details . loop_ _Keyword 'Amino-acid selective isotope labeling' SiCode 'cell-free protein synthesis system' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Smoothelin CH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Smoothelin CH domain' $Smoothelin_CH_domain 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_Smoothelin_CH_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Smoothelin_CH_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; GIKQMLLDWCRAKTRGYEHV DIQNFSSSWSDGMAFCALVH NFFPEAFDYGQLSPQNRRQN FEVAFSSAETHADCPQLLDT EDMVRLREPDWKCVYTYIQE FYRCLVQKGLVKTKKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 LYS 4 4 GLN 5 5 MET 6 6 LEU 7 7 LEU 8 8 ASP 9 9 TRP 10 10 CYS 11 11 ARG 12 12 ALA 13 13 LYS 14 14 THR 15 15 ARG 16 16 GLY 17 17 TYR 18 18 GLU 19 19 HIS 20 20 VAL 21 21 ASP 22 22 ILE 23 23 GLN 24 24 ASN 25 25 PHE 26 26 SER 27 27 SER 28 28 SER 29 29 TRP 30 30 SER 31 31 ASP 32 32 GLY 33 33 MET 34 34 ALA 35 35 PHE 36 36 CYS 37 37 ALA 38 38 LEU 39 39 VAL 40 40 HIS 41 41 ASN 42 42 PHE 43 43 PHE 44 44 PRO 45 45 GLU 46 46 ALA 47 47 PHE 48 48 ASP 49 49 TYR 50 50 GLY 51 51 GLN 52 52 LEU 53 53 SER 54 54 PRO 55 55 GLN 56 56 ASN 57 57 ARG 58 58 ARG 59 59 GLN 60 60 ASN 61 61 PHE 62 62 GLU 63 63 VAL 64 64 ALA 65 65 PHE 66 66 SER 67 67 SER 68 68 ALA 69 69 GLU 70 70 THR 71 71 HIS 72 72 ALA 73 73 ASP 74 74 CYS 75 75 PRO 76 76 GLN 77 77 LEU 78 78 LEU 79 79 ASP 80 80 THR 81 81 GLU 82 82 ASP 83 83 MET 84 84 VAL 85 85 ARG 86 86 LEU 87 87 ARG 88 88 GLU 89 89 PRO 90 90 ASP 91 91 TRP 92 92 LYS 93 93 CYS 94 94 VAL 95 95 TYR 96 96 THR 97 97 TYR 98 98 ILE 99 99 GLN 100 100 GLU 101 101 PHE 102 102 TYR 103 103 ARG 104 104 CYS 105 105 LEU 106 106 VAL 107 107 GLN 108 108 LYS 109 109 GLY 110 110 LEU 111 111 VAL 112 112 LYS 113 113 THR 114 114 LYS 115 115 LYS 116 116 SER 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 UNP P53814-5 Smoothelin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Smoothelin_CH_domain 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 $Smoothelin_CH_domain 'cell free synthesis' . . . . P120404-01 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 $Smoothelin_CH_domain 0.9 mM '[U-13C; U-15N]' Tris-Cl 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 0.02 '% (w/v)' 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20130801 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9843 loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 7.0 . pH pressure 1 . atm temperature 295 . 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 water C 13 protons ppm 4.803 internal indirect . . . 0.251449530 water H 1 protons ppm 4.803 internal direct . . . 1.0 water N 15 protons ppm 4.803 internal 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 aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Smoothelin CH domain' _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 ILE C C 176.741 0.300 1 2 2 2 ILE CA C 63.575 0.300 1 3 2 2 ILE CB C 38.141 0.300 1 4 3 3 LYS C C 177.890 0.300 1 5 3 3 LYS CA C 60.364 0.300 1 6 3 3 LYS CB C 32.369 0.300 1 7 3 3 LYS N N 123.119 0.300 1 8 4 4 GLN HA H 3.968 0.030 1 9 4 4 GLN HB2 H 2.229 0.030 2 10 4 4 GLN HB3 H 2.068 0.030 2 11 4 4 GLN HG2 H 2.486 0.030 1 12 4 4 GLN HG3 H 2.486 0.030 1 13 4 4 GLN C C 177.798 0.300 1 14 4 4 GLN CA C 58.496 0.300 1 15 4 4 GLN CB C 28.122 0.300 1 16 4 4 GLN CG C 33.809 0.300 1 17 4 4 GLN N N 118.914 0.300 1 18 4 4 GLN NE2 N 115.303 0.300 1 19 5 5 MET C C 179.838 0.300 1 20 5 5 MET CA C 59.301 0.300 1 21 5 5 MET CB C 32.362 0.300 1 22 5 5 MET N N 119.250 0.300 1 23 6 6 LEU C C 179.792 0.300 1 24 6 6 LEU CA C 57.729 0.300 1 25 6 6 LEU CB C 42.077 0.300 1 26 6 6 LEU N N 121.625 0.300 1 27 7 7 LEU C C 179.010 0.300 1 28 7 7 LEU CA C 59.144 0.300 1 29 7 7 LEU CB C 41.144 0.300 1 30 7 7 LEU N N 124.890 0.300 1 31 8 8 ASP C C 179.408 0.300 1 32 8 8 ASP CA C 57.738 0.300 1 33 8 8 ASP CB C 40.083 0.300 1 34 8 8 ASP N N 119.083 0.300 1 35 9 9 TRP HA H 4.509 0.030 1 36 9 9 TRP HB2 H 3.511 0.030 2 37 9 9 TRP HB3 H 3.969 0.030 2 38 9 9 TRP HD1 H 7.582 0.030 1 39 9 9 TRP HE1 H 10.199 0.030 1 40 9 9 TRP C C 177.354 0.300 1 41 9 9 TRP CA C 62.312 0.300 1 42 9 9 TRP CB C 28.424 0.300 1 43 9 9 TRP CD1 C 127.102 0.300 1 44 9 9 TRP N N 125.304 0.300 1 45 9 9 TRP NE1 N 129.256 0.300 1 46 10 10 CYS C C 178.289 0.300 1 47 10 10 CYS CA C 64.648 0.300 1 48 10 10 CYS CB C 27.382 0.300 1 49 10 10 CYS N N 117.586 0.300 1 50 11 11 ARG C C 177.998 0.300 1 51 11 11 ARG CA C 59.926 0.300 1 52 11 11 ARG CB C 30.300 0.300 1 53 11 11 ARG N N 119.679 0.300 1 54 12 12 ALA C C 181.064 0.300 1 55 12 12 ALA CA C 55.178 0.300 1 56 12 12 ALA CB C 18.203 0.300 1 57 12 12 ALA N N 121.796 0.300 1 58 13 13 LYS C C 175.591 0.300 1 59 13 13 LYS CA C 55.347 0.300 1 60 13 13 LYS CB C 31.198 0.300 1 61 13 13 LYS N N 114.302 0.300 1 62 14 14 THR C C 174.703 0.300 1 63 14 14 THR CA C 60.712 0.300 1 64 14 14 THR CB C 69.500 0.300 1 65 14 14 THR N N 102.236 0.300 1 66 15 15 ARG C C 177.538 0.300 1 67 15 15 ARG CA C 58.062 0.300 1 68 15 15 ARG CB C 30.148 0.300 1 69 15 15 ARG N N 124.495 0.300 1 70 16 16 GLY C C 174.150 0.300 1 71 16 16 GLY CA C 45.034 0.300 1 72 16 16 GLY N N 112.879 0.300 1 73 17 17 TYR C C 176.297 0.300 1 74 17 17 TYR CA C 59.077 0.300 1 75 17 17 TYR CB C 37.897 0.300 1 76 17 17 TYR N N 120.537 0.300 1 77 18 18 GLU C C 176.036 0.300 1 78 18 18 GLU CA C 57.074 0.300 1 79 18 18 GLU CB C 30.267 0.300 1 80 18 18 GLU N N 125.973 0.300 1 81 19 19 HIS C C 174.151 0.300 1 82 19 19 HIS CA C 58.086 0.300 1 83 19 19 HIS CB C 29.059 0.300 1 84 19 19 HIS N N 113.371 0.300 1 85 20 20 VAL C C 175.039 0.300 1 86 20 20 VAL CA C 62.028 0.300 1 87 20 20 VAL CB C 34.051 0.300 1 88 20 20 VAL N N 118.276 0.300 1 89 21 21 ASP C C 174.733 0.300 1 90 21 21 ASP CA C 54.189 0.300 1 91 21 21 ASP CB C 41.375 0.300 1 92 21 21 ASP N N 128.480 0.300 1 93 22 22 ILE C C 175.208 0.300 1 94 22 22 ILE CA C 62.689 0.300 1 95 22 22 ILE CB C 37.568 0.300 1 96 22 22 ILE N N 125.389 0.300 1 97 23 23 GLN HA H 4.410 0.030 1 98 23 23 GLN HB2 H 1.482 0.030 2 99 23 23 GLN HB3 H 2.327 0.030 2 100 23 23 GLN HG2 H 2.059 0.030 2 101 23 23 GLN HG3 H 2.237 0.030 2 102 23 23 GLN C C 174.626 0.300 1 103 23 23 GLN CA C 54.669 0.300 1 104 23 23 GLN CB C 31.291 0.300 1 105 23 23 GLN CG C 32.265 0.300 1 106 23 23 GLN N N 125.469 0.300 1 107 23 23 GLN NE2 N 114.281 0.300 1 108 24 24 ASN HA H 4.456 0.030 1 109 24 24 ASN HB2 H 3.221 0.030 1 110 24 24 ASN HB3 H 3.221 0.030 1 111 24 24 ASN HD21 H 7.981 0.030 2 112 24 24 ASN HD22 H 7.035 0.030 2 113 24 24 ASN C C 174.120 0.300 1 114 24 24 ASN CA C 52.224 0.300 1 115 24 24 ASN CB C 39.354 0.300 1 116 24 24 ASN N N 114.661 0.300 1 117 24 24 ASN ND2 N 117.970 0.300 1 118 25 25 PHE C C 172.643 0.300 1 119 25 25 PHE CA C 59.499 0.300 1 120 25 25 PHE CB C 39.578 0.300 1 121 25 25 PHE N N 116.728 0.300 1 122 26 26 SER C C 176.036 0.300 1 123 26 26 SER CA C 57.544 0.300 1 124 26 26 SER CB C 63.966 0.300 1 125 26 26 SER N N 111.306 0.300 1 126 27 27 SER C C 177.676 0.300 1 127 27 27 SER CA C 61.789 0.300 1 128 27 27 SER CB C 62.613 0.300 1 129 27 27 SER N N 122.837 0.300 1 130 28 28 SER C C 173.537 0.300 1 131 28 28 SER CA C 61.307 0.300 1 132 28 28 SER CB C 63.862 0.300 1 133 28 28 SER N N 119.804 0.300 1 134 29 29 TRP HA H 4.469 0.030 1 135 29 29 TRP HB2 H 2.932 0.030 2 136 29 29 TRP HB3 H 3.536 0.030 2 137 29 29 TRP HD1 H 6.972 0.030 1 138 29 29 TRP HE1 H 10.357 0.030 1 139 29 29 TRP C C 177.661 0.300 1 140 29 29 TRP CA C 57.478 0.300 1 141 29 29 TRP CB C 28.863 0.300 1 142 29 29 TRP CD1 C 126.785 0.300 1 143 29 29 TRP N N 120.015 0.300 1 144 29 29 TRP NE1 N 129.074 0.300 1 145 30 30 SER C C 174.963 0.300 1 146 30 30 SER CA C 62.023 0.300 1 147 30 30 SER CB C 64.838 0.300 1 148 30 30 SER N N 115.374 0.300 1 149 31 31 ASP C C 175.346 0.300 1 150 31 31 ASP CA C 53.247 0.300 1 151 31 31 ASP CB C 40.393 0.300 1 152 31 31 ASP N N 117.950 0.300 1 153 32 32 GLY C C 174.488 0.300 1 154 32 32 GLY CA C 47.075 0.300 1 155 32 32 GLY N N 106.051 0.300 1 156 33 33 MET C C 178.258 0.300 1 157 33 33 MET CA C 56.919 0.300 1 158 33 33 MET CB C 29.124 0.300 1 159 33 33 MET N N 120.675 0.300 1 160 34 34 ALA C C 179.179 0.300 1 161 34 34 ALA CA C 55.995 0.300 1 162 34 34 ALA CB C 17.320 0.300 1 163 34 34 ALA N N 121.379 0.300 1 164 35 35 PHE C C 177.952 0.300 1 165 35 35 PHE CA C 62.442 0.300 1 166 35 35 PHE CB C 39.633 0.300 1 167 35 35 PHE N N 114.427 0.300 1 168 36 36 CYS C C 176.511 0.300 1 169 36 36 CYS CA C 65.767 0.300 1 170 36 36 CYS CB C 27.401 0.300 1 171 36 36 CYS N N 116.234 0.300 1 172 37 37 ALA C C 176.987 0.300 1 173 37 37 ALA CA C 55.105 0.300 1 174 37 37 ALA CB C 19.489 0.300 1 175 37 37 ALA N N 123.985 0.300 1 176 38 38 LEU C C 177.462 0.300 1 177 38 38 LEU CA C 57.878 0.300 1 178 38 38 LEU CB C 43.202 0.300 1 179 38 38 LEU N N 118.035 0.300 1 180 39 39 VAL C C 178.228 0.300 1 181 39 39 VAL CA C 67.149 0.300 1 182 39 39 VAL CB C 33.134 0.300 1 183 39 39 VAL N N 114.278 0.300 1 184 40 40 HIS C C 175.668 0.300 1 185 40 40 HIS CA C 61.699 0.300 1 186 40 40 HIS CB C 30.630 0.300 1 187 40 40 HIS N N 121.733 0.300 1 188 41 41 ASN HA H 4.205 0.030 1 189 41 41 ASN HB2 H 2.281 0.030 2 190 41 41 ASN HB3 H 2.790 0.030 2 191 41 41 ASN HD21 H 6.093 0.030 2 192 41 41 ASN C C 177.216 0.300 1 193 41 41 ASN CA C 57.621 0.300 1 194 41 41 ASN CB C 40.576 0.300 1 195 41 41 ASN N N 112.624 0.300 1 196 41 41 ASN ND2 N 110.183 0.300 1 197 42 42 PHE C C 174.488 0.300 1 198 42 42 PHE CA C 60.530 0.300 1 199 42 42 PHE CB C 41.466 0.300 1 200 42 42 PHE N N 112.348 0.300 1 201 43 43 PHE C C 172.173 0.300 1 202 43 43 PHE CA C 54.652 0.300 1 203 43 43 PHE CB C 38.812 0.300 1 204 43 43 PHE N N 117.514 0.300 1 205 44 44 PRO C C 177.569 0.300 1 206 44 44 PRO CA C 64.106 0.300 1 207 44 44 PRO CB C 31.119 0.300 1 208 45 45 GLU C C 177.983 0.300 1 209 45 45 GLU CA C 56.164 0.300 1 210 45 45 GLU CB C 28.825 0.300 1 211 45 45 GLU N N 115.863 0.300 1 212 46 46 ALA C C 177.477 0.300 1 213 46 46 ALA CA C 55.201 0.300 1 214 46 46 ALA CB C 19.448 0.300 1 215 46 46 ALA N N 123.982 0.300 1 216 47 47 PHE C C 172.127 0.300 1 217 47 47 PHE CA C 55.899 0.300 1 218 47 47 PHE CB C 38.487 0.300 1 219 47 47 PHE N N 127.621 0.300 1 220 48 48 ASP C C 177.277 0.300 1 221 48 48 ASP CA C 52.249 0.300 1 222 48 48 ASP CB C 40.849 0.300 1 223 48 48 ASP N N 117.065 0.300 1 224 49 49 TYR C C 176.863 0.300 1 225 49 49 TYR CA C 61.694 0.300 1 226 49 49 TYR CB C 37.689 0.300 1 227 49 49 TYR N N 110.175 0.300 1 228 50 50 GLY C C 174.733 0.300 1 229 50 50 GLY CA C 46.347 0.300 1 230 50 50 GLY N N 103.343 0.300 1 231 51 51 GLN HA H 4.322 0.030 1 232 51 51 GLN HB2 H 1.944 0.030 2 233 51 51 GLN HB3 H 2.335 0.030 2 234 51 51 GLN HG2 H 2.362 0.030 2 235 51 51 GLN HG3 H 2.451 0.030 2 236 51 51 GLN C C 176.097 0.300 1 237 51 51 GLN CA C 55.473 0.300 1 238 51 51 GLN CB C 29.051 0.300 1 239 51 51 GLN CG C 33.922 0.300 1 240 51 51 GLN N N 116.196 0.300 1 241 51 51 GLN NE2 N 113.526 0.300 1 242 52 52 LEU C C 176.941 0.300 1 243 52 52 LEU CA C 54.161 0.300 1 244 52 52 LEU CB C 41.279 0.300 1 245 52 52 LEU N N 120.660 0.300 1 246 53 53 SER C C 174.288 0.300 1 247 53 53 SER CA C 54.562 0.300 1 248 53 53 SER CB C 65.007 0.300 1 249 53 53 SER N N 116.755 0.300 1 250 54 54 PRO C C 175.423 0.300 1 251 54 54 PRO CA C 64.212 0.300 1 252 54 54 PRO CB C 32.329 0.300 1 253 55 55 GLN HA H 4.107 0.030 1 254 55 55 GLN HB2 H 1.885 0.030 2 255 55 55 GLN HB3 H 2.042 0.030 2 256 55 55 GLN HG2 H 2.341 0.030 1 257 55 55 GLN HG3 H 2.341 0.030 1 258 55 55 GLN C C 177.309 0.300 1 259 55 55 GLN CA C 57.420 0.300 1 260 55 55 GLN CB C 28.582 0.300 1 261 55 55 GLN CG C 34.102 0.300 1 262 55 55 GLN N N 111.616 0.300 1 263 55 55 GLN NE2 N 112.637 0.300 1 264 56 56 ASN HA H 4.970 0.030 1 265 56 56 ASN HB2 H 2.987 0.030 2 266 56 56 ASN HB3 H 3.257 0.030 2 267 56 56 ASN HD21 H 6.884 0.030 2 268 56 56 ASN HD22 H 7.476 0.030 2 269 56 56 ASN C C 174.059 0.300 1 270 56 56 ASN CA C 51.248 0.300 1 271 56 56 ASN CB C 36.388 0.300 1 272 56 56 ASN N N 120.657 0.300 1 273 56 56 ASN ND2 N 113.233 0.300 1 274 57 57 ARG C C 176.511 0.300 1 275 57 57 ARG CA C 59.967 0.300 1 276 57 57 ARG CB C 30.248 0.300 1 277 57 57 ARG N N 118.723 0.300 1 278 58 58 ARG C C 176.987 0.300 1 279 58 58 ARG CA C 60.277 0.300 1 280 58 58 ARG CB C 30.039 0.300 1 281 58 58 ARG N N 115.867 0.300 1 282 59 59 GLN HA H 3.948 0.030 1 283 59 59 GLN HB2 H 1.875 0.030 2 284 59 59 GLN HB3 H 1.954 0.030 2 285 59 59 GLN HG2 H 2.306 0.030 2 286 59 59 GLN HG3 H 2.086 0.030 2 287 59 59 GLN C C 176.757 0.300 1 288 59 59 GLN CA C 58.600 0.300 1 289 59 59 GLN CB C 28.821 0.300 1 290 59 59 GLN CG C 34.529 0.300 1 291 59 59 GLN N N 116.890 0.300 1 292 59 59 GLN NE2 N 111.875 0.300 1 293 60 60 ASN HA H 3.978 0.030 1 294 60 60 ASN HB2 H 2.180 0.030 2 295 60 60 ASN HB3 H 2.563 0.030 2 296 60 60 ASN HD21 H 7.101 0.030 2 297 60 60 ASN HD22 H 6.660 0.030 2 298 60 60 ASN C C 177.247 0.300 1 299 60 60 ASN CA C 55.721 0.300 1 300 60 60 ASN CB C 36.804 0.300 1 301 60 60 ASN N N 118.682 0.300 1 302 60 60 ASN ND2 N 109.813 0.300 1 303 61 61 PHE C C 176.159 0.300 1 304 61 61 PHE CA C 61.397 0.300 1 305 61 61 PHE CB C 38.746 0.300 1 306 61 61 PHE N N 116.564 0.300 1 307 62 62 GLU C C 180.849 0.300 1 308 62 62 GLU CA C 59.743 0.300 1 309 62 62 GLU CB C 29.820 0.300 1 310 62 62 GLU N N 116.671 0.300 1 311 63 63 VAL C C 179.117 0.300 1 312 63 63 VAL CA C 65.496 0.300 1 313 63 63 VAL CB C 31.132 0.300 1 314 63 63 VAL N N 121.373 0.300 1 315 64 64 ALA C C 179.745 0.300 1 316 64 64 ALA CA C 56.621 0.300 1 317 64 64 ALA CB C 19.417 0.300 1 318 64 64 ALA N N 125.112 0.300 1 319 65 65 PHE C C 181.186 0.300 1 320 65 65 PHE CA C 56.914 0.300 1 321 65 65 PHE CB C 36.867 0.300 1 322 65 65 PHE N N 115.915 0.300 1 323 66 66 SER C C 177.661 0.300 1 324 66 66 SER CA C 61.499 0.300 1 325 66 66 SER CB C 62.906 0.300 1 326 66 66 SER N N 116.413 0.300 1 327 67 67 SER C C 176.128 0.300 1 328 67 67 SER CA C 62.804 0.300 1 329 67 67 SER CB C 63.468 0.300 1 330 67 67 SER N N 119.996 0.300 1 331 68 68 ALA C C 180.312 0.300 1 332 68 68 ALA CA C 55.708 0.300 1 333 68 68 ALA CB C 18.697 0.300 1 334 68 68 ALA N N 124.843 0.300 1 335 69 69 GLU C C 178.749 0.300 1 336 69 69 GLU CA C 60.181 0.300 1 337 69 69 GLU CB C 30.072 0.300 1 338 69 69 GLU N N 121.806 0.300 1 339 70 70 THR C C 176.174 0.300 1 340 70 70 THR CA C 66.057 0.300 1 341 70 70 THR CB C 69.482 0.300 1 342 70 70 THR N N 115.751 0.300 1 343 71 71 HIS C C 175.070 0.300 1 344 71 71 HIS CA C 58.565 0.300 1 345 71 71 HIS CB C 28.127 0.300 1 346 71 71 HIS N N 115.933 0.300 1 347 72 72 ALA C C 174.978 0.300 1 348 72 72 ALA CA C 50.586 0.300 1 349 72 72 ALA CB C 20.132 0.300 1 350 72 72 ALA N N 117.382 0.300 1 351 73 73 ASP C C 174.488 0.300 1 352 73 73 ASP CA C 55.700 0.300 1 353 73 73 ASP CB C 39.587 0.300 1 354 73 73 ASP N N 115.559 0.300 1 355 74 74 CYS C C 172.602 0.300 1 356 74 74 CYS CA C 56.321 0.300 1 357 74 74 CYS CB C 28.292 0.300 1 358 74 74 CYS N N 121.474 0.300 1 359 75 75 PRO C C 176.434 0.300 1 360 75 75 PRO CA C 62.183 0.300 1 361 75 75 PRO CB C 32.433 0.300 1 362 76 76 GLN HA H 4.656 0.030 1 363 76 76 GLN HB2 H 1.941 0.030 2 364 76 76 GLN HB3 H 1.843 0.030 2 365 76 76 GLN HG2 H 2.218 0.030 2 366 76 76 GLN HG3 H 2.390 0.030 2 367 76 76 GLN C C 177.155 0.300 1 368 76 76 GLN CA C 55.597 0.300 1 369 76 76 GLN CB C 25.387 0.300 1 370 76 76 GLN CG C 34.105 0.300 1 371 76 76 GLN N N 119.245 0.300 1 372 76 76 GLN NE2 N 112.085 0.300 1 373 77 77 LEU C C 177.262 0.300 1 374 77 77 LEU CA C 56.260 0.300 1 375 77 77 LEU CB C 42.792 0.300 1 376 77 77 LEU N N 121.510 0.300 1 377 78 78 LEU C C 174.810 0.300 1 378 78 78 LEU CA C 52.143 0.300 1 379 78 78 LEU CB C 41.497 0.300 1 380 78 78 LEU N N 116.982 0.300 1 381 79 79 ASP C C 176.971 0.300 1 382 79 79 ASP CA C 53.456 0.300 1 383 79 79 ASP CB C 42.536 0.300 1 384 79 79 ASP N N 124.543 0.300 1 385 80 80 THR C C 175.070 0.300 1 386 80 80 THR CA C 67.339 0.300 1 387 80 80 THR CB C 68.416 0.300 1 388 80 80 THR N N 125.935 0.300 1 389 81 81 GLU C C 179.623 0.300 1 390 81 81 GLU CA C 59.195 0.300 1 391 81 81 GLU CB C 28.528 0.300 1 392 81 81 GLU N N 118.632 0.300 1 393 82 82 ASP C C 177.844 0.300 1 394 82 82 ASP CA C 57.146 0.300 1 395 82 82 ASP CB C 40.801 0.300 1 396 82 82 ASP N N 119.616 0.300 1 397 83 83 MET C C 178.182 0.300 1 398 83 83 MET CA C 55.825 0.300 1 399 83 83 MET CB C 29.051 0.300 1 400 83 83 MET N N 115.870 0.300 1 401 84 84 VAL C C 177.875 0.300 1 402 84 84 VAL CA C 64.213 0.300 1 403 84 84 VAL CB C 31.560 0.300 1 404 84 84 VAL N N 115.049 0.300 1 405 85 85 ARG C C 176.941 0.300 1 406 85 85 ARG CA C 58.227 0.300 1 407 85 85 ARG CB C 31.132 0.300 1 408 85 85 ARG N N 119.833 0.300 1 409 86 86 LEU C C 177.017 0.300 1 410 86 86 LEU CA C 54.396 0.300 1 411 86 86 LEU CB C 42.659 0.300 1 412 86 86 LEU N N 120.165 0.300 1 413 87 87 ARG C C 176.803 0.300 1 414 87 87 ARG CA C 57.896 0.300 1 415 87 87 ARG CB C 29.971 0.300 1 416 87 87 ARG N N 122.461 0.300 1 417 88 88 GLU C C 172.786 0.300 1 418 88 88 GLU CA C 53.102 0.300 1 419 88 88 GLU CB C 31.046 0.300 1 420 88 88 GLU N N 115.919 0.300 1 421 89 89 PRO C C 175.545 0.300 1 422 89 89 PRO CA C 62.156 0.300 1 423 89 89 PRO CB C 32.409 0.300 1 424 90 90 ASP C C 178.151 0.300 1 425 90 90 ASP CA C 54.298 0.300 1 426 90 90 ASP CB C 41.169 0.300 1 427 90 90 ASP N N 121.885 0.300 1 428 91 91 TRP HA H 4.941 0.030 1 429 91 91 TRP HB2 H 3.123 0.030 2 430 91 91 TRP HB3 H 3.516 0.030 2 431 91 91 TRP HD1 H 7.551 0.030 1 432 91 91 TRP HE1 H 10.319 0.030 1 433 91 91 TRP C C 177.431 0.300 1 434 91 91 TRP CA C 58.188 0.300 1 435 91 91 TRP CB C 28.296 0.300 1 436 91 91 TRP CD1 C 127.802 0.300 1 437 91 91 TRP N N 128.967 0.300 1 438 91 91 TRP NE1 N 130.468 0.300 1 439 92 92 LYS C C 180.113 0.300 1 440 92 92 LYS CA C 59.680 0.300 1 441 92 92 LYS CB C 30.901 0.300 1 442 92 92 LYS N N 121.797 0.300 1 443 93 93 CYS C C 176.987 0.300 1 444 93 93 CYS CA C 61.986 0.300 1 445 93 93 CYS CB C 26.393 0.300 1 446 93 93 CYS N N 119.615 0.300 1 447 94 94 VAL C C 177.155 0.300 1 448 94 94 VAL CA C 66.884 0.300 1 449 94 94 VAL CB C 31.444 0.300 1 450 94 94 VAL N N 123.007 0.300 1 451 95 95 TYR C C 176.633 0.300 1 452 95 95 TYR CA C 60.836 0.300 1 453 95 95 TYR CB C 39.339 0.300 1 454 95 95 TYR N N 119.468 0.300 1 455 96 96 THR C C 176.327 0.300 1 456 96 96 THR CA C 66.910 0.300 1 457 96 96 THR CB C 68.739 0.300 1 458 96 96 THR N N 114.405 0.300 1 459 97 97 TYR C C 176.128 0.300 1 460 97 97 TYR CA C 62.059 0.300 1 461 97 97 TYR CB C 38.573 0.300 1 462 97 97 TYR N N 123.083 0.300 1 463 98 98 ILE C C 177.906 0.300 1 464 98 98 ILE CA C 63.730 0.300 1 465 98 98 ILE CB C 36.063 0.300 1 466 98 98 ILE N N 119.747 0.300 1 467 99 99 GLN HA H 3.703 0.030 1 468 99 99 GLN HB2 H 1.723 0.030 2 469 99 99 GLN HB3 H 1.772 0.030 2 470 99 99 GLN HG2 H 1.850 0.030 2 471 99 99 GLN HG3 H 1.777 0.030 2 472 99 99 GLN C C 178.366 0.300 1 473 99 99 GLN CA C 59.429 0.300 1 474 99 99 GLN CB C 29.311 0.300 1 475 99 99 GLN CG C 34.796 0.300 1 476 99 99 GLN N N 118.586 0.300 1 477 99 99 GLN NE2 N 110.504 0.300 1 478 100 100 GLU C C 178.014 0.300 1 479 100 100 GLU CA C 58.268 0.300 1 480 100 100 GLU CB C 28.478 0.300 1 481 100 100 GLU N N 122.311 0.300 1 482 101 101 PHE C C 176.695 0.300 1 483 101 101 PHE CA C 62.227 0.300 1 484 101 101 PHE CB C 38.699 0.300 1 485 101 101 PHE N N 123.325 0.300 1 486 102 102 TYR C C 176.741 0.300 1 487 102 102 TYR CA C 62.643 0.300 1 488 102 102 TYR CB C 38.001 0.300 1 489 102 102 TYR N N 119.935 0.300 1 490 103 103 ARG C C 180.021 0.300 1 491 103 103 ARG CA C 59.719 0.300 1 492 103 103 ARG CB C 29.675 0.300 1 493 103 103 ARG N N 118.988 0.300 1 494 104 104 CYS C C 177.890 0.300 1 495 104 104 CYS CA C 64.722 0.300 1 496 104 104 CYS CB C 26.312 0.300 1 497 104 104 CYS N N 119.867 0.300 1 498 105 105 LEU C C 180.359 0.300 1 499 105 105 LEU CA C 57.795 0.300 1 500 105 105 LEU CB C 41.495 0.300 1 501 105 105 LEU N N 121.155 0.300 1 502 106 106 VAL C C 181.186 0.300 1 503 106 106 VAL CA C 66.057 0.300 1 504 106 106 VAL CB C 31.243 0.300 1 505 106 106 VAL N N 122.704 0.300 1 506 107 107 GLN HA H 4.017 0.030 1 507 107 107 GLN HB2 H 2.219 0.030 1 508 107 107 GLN HB3 H 2.219 0.030 1 509 107 107 GLN HG2 H 2.489 0.030 1 510 107 107 GLN HG3 H 2.489 0.030 1 511 107 107 GLN C C 178.060 0.300 1 512 107 107 GLN CA C 58.642 0.300 1 513 107 107 GLN CB C 28.010 0.300 1 514 107 107 GLN CG C 33.679 0.300 1 515 107 107 GLN N N 121.714 0.300 1 516 107 107 GLN NE2 N 112.193 0.300 1 517 108 108 LYS C C 176.603 0.300 1 518 108 108 LYS CA C 56.218 0.300 1 519 108 108 LYS CB C 33.602 0.300 1 520 108 108 LYS N N 116.024 0.300 1 521 109 109 GLY C C 174.733 0.300 1 522 109 109 GLY CA C 45.593 0.300 1 523 109 109 GLY N N 108.008 0.300 1 524 110 110 LEU C C 176.557 0.300 1 525 110 110 LEU CA C 55.691 0.300 1 526 110 110 LEU CB C 43.293 0.300 1 527 110 110 LEU N N 118.781 0.300 1 528 111 111 VAL C C 174.610 0.300 1 529 111 111 VAL CA C 60.981 0.300 1 530 111 111 VAL CB C 34.410 0.300 1 531 111 111 VAL N N 118.196 0.300 1 532 112 112 LYS C C 176.342 0.300 1 533 112 112 LYS CA C 55.425 0.300 1 534 112 112 LYS CB C 33.513 0.300 1 535 112 112 LYS N N 126.401 0.300 1 536 113 113 THR C C 174.196 0.300 1 537 113 113 THR CA C 61.790 0.300 1 538 113 113 THR CB C 70.080 0.300 1 539 113 113 THR N N 116.518 0.300 1 540 114 114 LYS C C 176.204 0.300 1 541 114 114 LYS CA C 56.260 0.300 1 542 114 114 LYS CB C 33.412 0.300 1 543 114 114 LYS N N 124.098 0.300 1 544 115 115 LYS C C 175.776 0.300 1 545 115 115 LYS CA C 56.487 0.300 1 546 115 115 LYS CB C 33.144 0.300 1 547 115 115 LYS N N 124.732 0.300 1 548 116 116 SER C C 178.550 0.300 1 549 116 116 SER CA C 59.739 0.300 1 550 116 116 SER CB C 64.799 0.300 1 551 116 116 SER N N 123.501 0.300 1 stop_ save_