data_25185 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignment of FG-NUP (48-172) in buffer condition. ; _BMRB_accession_number 25185 _BMRB_flat_file_name bmr25185.str _Entry_type original _Submission_date 2014-08-29 _Accession_date 2014-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Kaushik . . 2 Cowburn David . . 3 Rout Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 352 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25182 FSFG-K 25183 FSFG-K-6His 25184 FG-N stop_ _Original_release_date 2015-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic Scale Dynamic Behavior of the Nuclear Transport Selectivity Barrier ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hough Loren . . 2 Dutta Kaushik . . 3 Sparks Sam . . 4 Temel Deniz B. . 5 Kamal Alia . . 6 Tetenbaum-Novatt Jaclyn . . 7 Rout Michael . . 8 Cowburn David . . stop_ _Journal_abbreviation Science _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'In cell NMR' 'Nuclear Pore Complexes' 'Transport factor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FG-N-6His _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FG-N-6His _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Transport Factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MGTSAPNNTNNANSSITPAF GSNNTGNTAFGNSNPTSNVF GSNNSTTNTFGSNSAGTSLF GSSSAQQTKSNGTAGGNTFG SSSLFNNSTNSNTTKPAFGG LNFGGGNNTTPSSTGNANTS NNLFGATASHMHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . THR 4 48 SER 5 49 ALA 6 50 PRO 7 51 ASN 8 52 ASN 9 53 THR 10 54 ASN 11 55 ASN 12 56 ALA 13 57 ASN 14 58 SER 15 59 SER 16 60 ILE 17 61 THR 18 62 PRO 19 63 ALA 20 64 PHE 21 65 GLY 22 66 SER 23 67 ASN 24 68 ASN 25 69 THR 26 70 GLY 27 71 ASN 28 72 THR 29 73 ALA 30 74 PHE 31 75 GLY 32 76 ASN 33 77 SER 34 78 ASN 35 79 PRO 36 80 THR 37 81 SER 38 82 ASN 39 83 VAL 40 84 PHE 41 85 GLY 42 86 SER 43 87 ASN 44 88 ASN 45 89 SER 46 90 THR 47 91 THR 48 92 ASN 49 93 THR 50 94 PHE 51 95 GLY 52 96 SER 53 97 ASN 54 98 SER 55 99 ALA 56 100 GLY 57 101 THR 58 102 SER 59 103 LEU 60 104 PHE 61 105 GLY 62 106 SER 63 107 SER 64 108 SER 65 109 ALA 66 110 GLN 67 111 GLN 68 112 THR 69 113 LYS 70 114 SER 71 115 ASN 72 116 GLY 73 117 THR 74 118 ALA 75 119 GLY 76 120 GLY 77 121 ASN 78 122 THR 79 123 PHE 80 124 GLY 81 125 SER 82 126 SER 83 127 SER 84 128 LEU 85 129 PHE 86 130 ASN 87 131 ASN 88 132 SER 89 133 THR 90 134 ASN 91 135 SER 92 136 ASN 93 137 THR 94 138 THR 95 139 LYS 96 140 PRO 97 141 ALA 98 142 PHE 99 143 GLY 100 144 GLY 101 145 LEU 102 146 ASN 103 147 PHE 104 148 GLY 105 149 GLY 106 150 GLY 107 151 ASN 108 152 ASN 109 153 THR 110 154 THR 111 155 PRO 112 156 SER 113 157 SER 114 158 THR 115 159 GLY 116 160 ASN 117 161 ALA 118 162 ASN 119 163 THR 120 164 SER 121 165 ASN 122 166 ASN 123 167 LEU 124 168 PHE 125 169 GLY 126 170 ALA 127 171 THR 128 172 ALA 129 . SER 130 . HIS 131 . MET 132 . HIS 133 . HIS 134 . HIS 135 . HIS 136 . HIS 137 . HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25184 FG-N 93.43 128 100.00 100.00 1.56e-69 DBJ GAA24320 "K7_Nsp1p [Saccharomyces cerevisiae Kyokai no. 7]" 91.24 804 100.00 100.00 2.42e-65 EMBL CAA89332 "NSP1 [Saccharomyces cerevisiae]" 91.24 823 100.00 100.00 3.17e-65 EMBL CAY80739 "Nsp1p [Saccharomyces cerevisiae EC1118]" 91.24 709 99.20 99.20 1.89e-64 GB AAA34821 "nucleoskeletal-like protein [Saccharomyces cerevisiae]" 91.24 823 100.00 100.00 3.17e-65 GB AHY78965 "Nsp1p [Saccharomyces cerevisiae YJM993]" 91.24 823 100.00 100.00 2.84e-65 GB AJP39666 "Nsp1p [Saccharomyces cerevisiae YJM1078]" 91.24 823 100.00 100.00 2.84e-65 GB AJR53935 "Nsp1p [Saccharomyces cerevisiae YJM681]" 91.24 804 100.00 100.00 2.55e-65 GB AJR54261 "Nsp1p [Saccharomyces cerevisiae YJM682]" 91.24 804 100.00 100.00 3.05e-65 REF NP_012494 "FG-nucleoporin NSP1 [Saccharomyces cerevisiae S288c]" 91.24 823 100.00 100.00 3.17e-65 SP P14907 "RecName: Full=Nucleoporin NSP1; AltName: Full=Nuclear pore protein NSP1; AltName: Full=Nucleoskeletal-like protein; AltName: Fu" 91.24 823 100.00 100.00 3.17e-65 TPG DAA08759 "TPA: FG-nucleoporin NSP1 [Saccharomyces cerevisiae S288c]" 91.24 823 100.00 100.00 3.17e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $entity 'recombinant technology' . Escherichia coli 'BL21(DE3) Gold Cells' pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; 100mM BSA; pH 6.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 250 uM '[U-100% 15N]' HEPES 20 mM 'natural abundance' KCl 150 mM 'natural abundance' MgCl2 2 mM 'natural abundance' BSA 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; 100mM BSA; pH 6.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 250 uM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' KCl 150 mM 'natural abundance' MgCl2 2 mM 'natural abundance' BSA 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM HEPES, 150mM KCl, 2mM MgCl2; 100mM BSA; pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 . internal indirect . . . 0.251449530 water H 1 protons ppm . internal direct . . . 1.000000000 water N 15 protons ppm . 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 48 3 THR C C 174.5372 0.16 1 2 48 3 THR CA C 62.2300 0.16 1 3 48 3 THR CB C 69.7915 0.16 1 4 49 4 SER H H 8.4157 0.001 1 5 49 4 SER C C 173.6201 0.16 1 6 49 4 SER CA C 58.1610 0.16 1 7 49 4 SER CB C 64.0510 0.16 1 8 49 4 SER N N 118.6842 0.03 1 9 50 5 ALA H H 8.3525 0.001 1 10 50 5 ALA C C 175.5146 0.16 1 11 50 5 ALA CA C 50.6344 0.16 1 12 50 5 ALA CB C 18.2023 0.16 1 13 50 5 ALA N N 127.2338 0.03 1 14 51 6 PRO C C 176.6713 0.16 1 15 52 7 ASN H H 8.4786 0.001 1 16 52 7 ASN N N 118.5167 0.03 1 17 53 8 ASN H H 8.3894 0.001 1 18 53 8 ASN C C 175.5180 0.16 1 19 53 8 ASN CA C 53.4580 0.16 1 20 53 8 ASN CB C 38.8584 0.16 1 21 53 8 ASN N N 119.4220 0.03 1 22 54 9 THR H H 8.1322 0.001 1 23 54 9 THR C C 174.4545 0.16 1 24 54 9 THR CA C 62.1961 0.16 1 25 54 9 THR CB C 69.7700 0.16 1 26 54 9 THR N N 113.9070 0.03 1 27 55 10 ASN H H 8.4321 0.001 1 28 55 10 ASN C C 174.9453 0.16 1 29 55 10 ASN CA C 53.2844 0.16 1 30 55 10 ASN CB C 38.9066 0.16 1 31 55 10 ASN N N 120.6973 0.03 1 32 56 11 ASN H H 8.3416 0.001 1 33 56 11 ASN C C 175.1220 0.16 1 34 56 11 ASN CA C 53.3132 0.16 1 35 56 11 ASN CB C 38.9020 0.16 1 36 56 11 ASN N N 119.3812 0.03 1 37 57 12 ALA H H 8.2588 0.001 1 38 57 12 ALA C C 177.6499 0.16 1 39 57 12 ALA CA C 53.3121 0.16 1 40 57 12 ALA CB C 19.1046 0.16 1 41 57 12 ALA N N 124.1301 0.03 1 42 58 13 ASN H H 8.3438 0.001 1 43 58 13 ASN C C 175.3906 0.16 1 44 58 13 ASN CA C 53.3473 0.16 1 45 58 13 ASN CB C 38.8813 0.16 1 46 58 13 ASN N N 117.3093 0.03 1 47 59 14 SER H H 8.1714 0.001 1 48 59 14 SER C C 174.5414 0.16 1 49 59 14 SER CA C 58.6142 0.16 1 50 59 14 SER CB C 63.9352 0.16 1 51 59 14 SER N N 115.9816 0.03 1 52 60 15 SER H H 8.3053 0.001 1 53 60 15 SER C C 174.2467 0.16 1 54 60 15 SER CA C 58.4880 0.16 1 55 60 15 SER CB C 63.8918 0.16 1 56 60 15 SER N N 117.6977 0.03 1 57 61 16 ILE H H 8.0377 0.001 1 58 61 16 ILE C C 176.1492 0.16 1 59 61 16 ILE CA C 61.1939 0.16 1 60 61 16 ILE CB C 38.8584 0.16 1 61 61 16 ILE N N 121.8925 0.03 1 62 62 17 THR H H 8.2180 0.001 1 63 62 17 THR C C 172.6231 0.16 1 64 62 17 THR CA C 59.8545 0.16 1 65 62 17 THR CB C 69.7866 0.16 1 66 62 17 THR N N 121.2654 0.03 1 67 63 18 PRO C C 176.4085 0.16 1 68 63 18 PRO CA C 63.2328 0.16 1 69 63 18 PRO CB C 32.1856 0.16 1 70 64 19 ALA H H 8.2818 0.001 1 71 64 19 ALA C C 177.4700 0.16 1 72 64 19 ALA CA C 52.3994 0.16 1 73 64 19 ALA CB C 19.3814 0.16 1 74 64 19 ALA N N 124.1994 0.03 1 75 65 20 PHE H H 8.1520 0.001 1 76 65 20 PHE C C 176.3711 0.16 1 77 65 20 PHE CA C 57.7783 0.16 1 78 65 20 PHE CB C 39.6737 0.16 1 79 65 20 PHE N N 119.4277 0.03 1 80 66 21 GLY H H 8.2796 0.001 1 81 66 21 GLY C C 174.1124 0.16 1 82 66 21 GLY CA C 45.3330 0.16 1 83 66 21 GLY N N 110.8914 0.03 1 84 67 22 SER H H 8.1570 0.001 1 85 67 22 SER C C 174.3740 0.16 1 86 67 22 SER CA C 58.5149 0.16 1 87 67 22 SER CB C 63.9758 0.16 1 88 67 22 SER N N 115.3943 0.03 1 89 68 23 ASN H H 8.5076 0.001 1 90 68 23 ASN C C 174.9374 0.16 1 91 68 23 ASN CA C 53.2312 0.16 1 92 68 23 ASN CB C 38.8650 0.16 1 93 68 23 ASN N N 120.2157 0.03 1 94 69 24 ASN H H 8.3894 0.001 1 95 69 24 ASN C C 175.5101 0.16 1 96 69 24 ASN CA C 53.3119 0.16 1 97 69 24 ASN CB C 38.8048 0.16 1 98 69 24 ASN N N 119.2030 0.03 1 99 70 25 THR H H 8.1269 0.001 1 100 70 25 THR C C 175.2236 0.16 1 101 70 25 THR CA C 62.2000 0.16 1 102 70 25 THR CB C 69.8442 0.16 1 103 70 25 THR N N 113.5002 0.03 1 104 71 26 GLY H H 8.3977 0.001 1 105 71 26 GLY C C 173.9035 0.16 1 106 71 26 GLY CA C 45.4553 0.16 1 107 71 26 GLY N N 110.7391 0.03 1 108 72 27 ASN H H 8.2738 0.001 1 109 72 27 ASN C C 175.6405 0.16 1 110 72 27 ASN CA C 53.2432 0.16 1 111 72 27 ASN CB C 39.0052 0.16 1 112 72 27 ASN N N 118.8166 0.03 1 113 73 28 THR H H 8.1302 0.001 1 114 73 28 THR C C 174.3364 0.16 1 115 73 28 THR CA C 62.0237 0.16 1 116 73 28 THR CB C 69.7883 0.16 1 117 73 28 THR N N 114.3224 0.03 1 118 74 29 ALA H H 8.2099 0.001 1 119 74 29 ALA C C 177.3975 0.16 1 120 74 29 ALA CA C 52.7170 0.16 1 121 74 29 ALA CB C 18.9549 0.16 1 122 74 29 ALA N N 125.8626 0.03 1 123 75 30 PHE H H 8.0790 0.001 1 124 75 30 PHE C C 176.3711 0.16 1 125 75 30 PHE CA C 57.7934 0.16 1 126 75 30 PHE CB C 39.4932 0.16 1 127 75 30 PHE N N 118.9850 0.03 1 128 76 31 GLY H H 8.2138 0.001 1 129 76 31 GLY C C 173.8517 0.16 1 130 76 31 GLY CA C 45.4385 0.16 1 131 76 31 GLY N N 110.1787 0.03 1 132 77 32 ASN H H 8.2371 0.001 1 133 77 32 ASN C C 175.2409 0.16 1 134 77 32 ASN CA C 53.3819 0.16 1 135 77 32 ASN CB C 38.9815 0.16 1 136 77 32 ASN N N 118.7962 0.03 1 137 78 33 SER H H 8.2705 0.001 1 138 78 33 SER C C 173.8030 0.16 1 139 78 33 SER CA C 58.4092 0.16 1 140 78 33 SER CB C 63.8772 0.16 1 141 78 33 SER N N 116.0026 0.03 1 142 79 34 ASN H H 8.4109 0.001 1 143 79 34 ASN C C 173.3246 0.16 1 144 79 34 ASN CA C 51.5240 0.16 1 145 79 34 ASN CB C 38.8213 0.16 1 146 79 34 ASN N N 121.2035 0.03 1 147 80 35 PRO C C 177.2825 0.16 1 148 80 35 PRO CA C 63.7617 0.16 1 149 80 35 PRO CB C 32.2165 0.16 1 150 81 36 THR H H 8.1718 0.001 1 151 81 36 THR C C 174.6373 0.16 1 152 81 36 THR CA C 62.0262 0.16 1 153 81 36 THR CB C 69.7080 0.16 1 154 81 36 THR N N 113.1153 0.03 1 155 82 37 SER H H 8.1183 0.001 1 156 82 37 SER C C 174.1425 0.16 1 157 82 37 SER CA C 58.5087 0.16 1 158 82 37 SER CB C 63.9396 0.16 1 159 82 37 SER N N 117.2807 0.03 1 160 83 38 ASN H H 8.3938 0.001 1 161 83 38 ASN C C 175.1066 0.16 1 162 83 38 ASN CA C 53.4116 0.16 1 163 83 38 ASN CB C 38.7987 0.16 1 164 83 38 ASN N N 120.9560 0.03 1 165 84 39 VAL H H 7.9369 0.001 1 166 84 39 VAL C C 175.9387 0.16 1 167 84 39 VAL CA C 62.5697 0.16 1 168 84 39 VAL CB C 32.5317 0.16 1 169 84 39 VAL N N 119.6721 0.03 1 170 85 40 PHE H H 8.2649 0.001 1 171 85 40 PHE C C 176.3146 0.16 1 172 85 40 PHE CA C 57.9060 0.16 1 173 85 40 PHE CB C 39.4932 0.16 1 174 85 40 PHE N N 123.2775 0.03 1 175 86 41 GLY H H 8.2055 0.001 1 176 86 41 GLY C C 174.0791 0.16 1 177 86 41 GLY CA C 45.3364 0.16 1 178 86 41 GLY N N 110.6807 0.03 1 179 87 42 SER H H 8.1570 0.001 1 180 87 42 SER C C 174.4093 0.16 1 181 87 42 SER CA C 58.5361 0.16 1 182 87 42 SER CB C 64.1221 0.16 1 183 87 42 SER N N 115.3943 0.03 1 184 88 43 ASN H H 8.5094 0.001 1 185 88 43 ASN C C 174.9411 0.16 1 186 88 43 ASN CA C 53.4580 0.16 1 187 88 43 ASN CB C 38.8584 0.16 1 188 88 43 ASN N N 120.4064 0.03 1 189 89 44 ASN H H 8.3575 0.001 1 190 89 44 ASN C C 175.2327 0.16 1 191 89 44 ASN CA C 53.4384 0.16 1 192 89 44 ASN CB C 38.6689 0.16 1 193 89 44 ASN N N 119.0944 0.03 1 194 90 45 SER H H 8.2782 0.001 1 195 90 45 SER C C 174.9302 0.16 1 196 90 45 SER CA C 58.6890 0.16 1 197 90 45 SER CB C 63.9298 0.16 1 198 90 45 SER N N 115.9750 0.03 1 199 91 46 THR H H 8.2335 0.001 1 200 91 46 THR C C 174.8285 0.16 1 201 91 46 THR CA C 62.0116 0.16 1 202 91 46 THR CB C 69.8238 0.16 1 203 91 46 THR N N 115.3703 0.03 1 204 92 47 THR H H 8.0848 0.001 1 205 92 47 THR C C 174.2232 0.16 1 206 92 47 THR CA C 61.9853 0.16 1 207 92 47 THR CB C 69.8740 0.16 1 208 92 47 THR N N 115.7160 0.03 1 209 93 48 ASN H H 8.3891 0.001 1 210 93 48 ASN C C 175.2751 0.16 1 211 93 48 ASN CA C 53.4400 0.16 1 212 93 48 ASN CB C 38.9721 0.16 1 213 93 48 ASN N N 121.3011 0.03 1 214 94 49 THR H H 8.0378 0.001 1 215 94 49 THR C C 174.4327 0.16 1 216 94 49 THR CA C 61.9738 0.16 1 217 94 49 THR CB C 69.6125 0.16 1 218 94 49 THR N N 114.2085 0.03 1 219 95 50 PHE H H 8.2398 0.001 1 220 95 50 PHE C C 176.3186 0.16 1 221 95 50 PHE CA C 58.0660 0.16 1 222 95 50 PHE CB C 39.3338 0.16 1 223 95 50 PHE N N 122.1413 0.03 1 224 96 51 GLY H H 8.2718 0.001 1 225 96 51 GLY C C 174.2087 0.16 1 226 96 51 GLY CA C 45.3584 0.16 1 227 96 51 GLY N N 110.5387 0.03 1 228 97 52 SER H H 8.1753 0.001 1 229 97 52 SER C C 174.4916 0.16 1 230 97 52 SER CA C 58.5361 0.16 1 231 97 52 SER CB C 63.9951 0.16 1 232 97 52 SER N N 115.5884 0.03 1 233 98 53 ASN H H 8.5134 0.001 1 234 98 53 ASN C C 175.4203 0.16 1 235 98 53 ASN CA C 53.2959 0.16 1 236 98 53 ASN CB C 39.1123 0.16 1 237 98 53 ASN N N 120.6892 0.03 1 238 99 54 SER H H 8.2632 0.001 1 239 99 54 SER C C 174.4279 0.16 1 240 99 54 SER CA C 58.7026 0.16 1 241 99 54 SER CB C 63.8650 0.16 1 242 99 54 SER N N 116.1946 0.03 1 243 100 55 ALA H H 8.2967 0.001 1 244 100 55 ALA C C 178.2428 0.16 1 245 100 55 ALA CA C 52.9087 0.16 1 246 100 55 ALA CB C 19.0887 0.16 1 247 100 55 ALA N N 125.6324 0.03 1 248 101 56 GLY H H 8.2746 0.001 1 249 101 56 GLY C C 174.4464 0.16 1 250 101 56 GLY CA C 45.4982 0.16 1 251 101 56 GLY N N 107.7415 0.03 1 252 102 57 THR H H 7.9703 0.001 1 253 102 57 THR C C 174.6957 0.16 1 254 102 57 THR CA C 61.8445 0.16 1 255 102 57 THR CB C 69.8579 0.16 1 256 102 57 THR N N 113.2092 0.03 1 257 103 58 SER H H 8.3083 0.001 1 258 103 58 SER C C 174.4900 0.16 1 259 103 58 SER CA C 58.5128 0.16 1 260 103 58 SER CB C 63.8242 0.16 1 261 103 58 SER N N 118.0861 0.03 1 262 104 59 LEU H H 8.2036 0.001 1 263 104 59 LEU C C 177.1479 0.16 1 264 104 59 LEU CA C 55.4450 0.16 1 265 104 59 LEU CB C 42.2658 0.16 1 266 104 59 LEU N N 124.0363 0.03 1 267 105 60 PHE H H 8.1422 0.001 1 268 105 60 PHE C C 176.3422 0.16 1 269 105 60 PHE CA C 57.7783 0.16 1 270 105 60 PHE CB C 39.4391 0.16 1 271 105 60 PHE N N 119.9275 0.03 1 272 106 61 GLY H H 8.2229 0.001 1 273 106 61 GLY C C 174.2065 0.16 1 274 106 61 GLY CA C 45.3740 0.16 1 275 106 61 GLY N N 110.3805 0.03 1 276 107 62 SER H H 8.1753 0.001 1 277 107 62 SER C C 174.8775 0.16 1 278 107 62 SER CA C 58.7068 0.16 1 279 107 62 SER CB C 64.0022 0.16 1 280 107 62 SER N N 115.5884 0.03 1 281 108 63 SER H H 8.3905 0.001 1 282 108 63 SER C C 174.8428 0.16 1 283 108 63 SER CA C 58.5212 0.16 1 284 108 63 SER CB C 63.8493 0.16 1 285 108 63 SER N N 117.7218 0.03 1 286 109 64 SER H H 8.3053 0.001 1 287 109 64 SER C C 174.5508 0.16 1 288 109 64 SER CA C 58.7539 0.16 1 289 109 64 SER CB C 63.8999 0.16 1 290 109 64 SER N N 117.6977 0.03 1 291 110 65 ALA H H 8.2224 0.001 1 292 110 65 ALA C C 177.8570 0.16 1 293 110 65 ALA CA C 52.9184 0.16 1 294 110 65 ALA CB C 19.1772 0.16 1 295 110 65 ALA N N 125.5490 0.03 1 296 111 66 GLN H H 8.1883 0.001 1 297 111 66 GLN C C 176.1585 0.16 1 298 111 66 GLN CA C 56.0894 0.16 1 299 111 66 GLN CB C 29.4185 0.16 1 300 111 66 GLN N N 118.7309 0.03 1 301 112 67 GLN H H 8.3078 0.001 1 302 112 67 GLN C C 176.2358 0.16 1 303 112 67 GLN CA C 56.2510 0.16 1 304 112 67 GLN CB C 29.3478 0.16 1 305 112 67 GLN N N 121.1986 0.03 1 306 113 68 THR H H 8.1753 0.001 1 307 113 68 THR C C 174.5262 0.16 1 308 113 68 THR CA C 62.1276 0.16 1 309 113 68 THR CB C 69.8214 0.16 1 310 113 68 THR N N 115.5884 0.03 1 311 114 69 LYS H H 8.3265 0.001 1 312 114 69 LYS C C 176.5783 0.16 1 313 114 69 LYS CA C 56.5188 0.16 1 314 114 69 LYS CB C 33.0536 0.16 1 315 114 69 LYS N N 123.6957 0.03 1 316 115 70 SER H H 8.3442 0.001 1 317 115 70 SER C C 174.4251 0.16 1 318 115 70 SER CA C 58.3590 0.16 1 319 115 70 SER CB C 63.8633 0.16 1 320 115 70 SER N N 116.9533 0.03 1 321 116 71 ASN H H 8.4746 0.001 1 322 116 71 ASN C C 175.7680 0.16 1 323 116 71 ASN CA C 53.4709 0.16 1 324 116 71 ASN CB C 38.9773 0.16 1 325 116 71 ASN N N 120.8886 0.03 1 326 117 72 GLY H H 8.3500 0.001 1 327 117 72 GLY C C 174.4332 0.16 1 328 117 72 GLY CA C 45.6423 0.16 1 329 117 72 GLY N N 109.0122 0.03 1 330 118 73 THR H H 8.0617 0.001 1 331 118 73 THR C C 174.6135 0.16 1 332 118 73 THR CA C 61.9724 0.16 1 333 118 73 THR CB C 70.0504 0.16 1 334 118 73 THR N N 113.4463 0.03 1 335 119 74 ALA H H 8.3752 0.001 1 336 119 74 ALA C C 178.1488 0.16 1 337 119 74 ALA CA C 52.7829 0.16 1 338 119 74 ALA CB C 19.0818 0.16 1 339 119 74 ALA N N 126.5127 0.03 1 340 120 75 GLY H H 8.3286 0.001 1 341 120 75 GLY C C 174.6784 0.16 1 342 120 75 GLY CA C 45.3705 0.16 1 343 120 75 GLY N N 108.2640 0.03 1 344 121 76 GLY H H 8.1998 0.001 1 345 121 76 GLY C C 173.9475 0.16 1 346 121 76 GLY CA C 45.4600 0.16 1 347 121 76 GLY N N 108.4632 0.03 1 348 122 77 ASN H H 8.3410 0.001 1 349 122 77 ASN C C 175.4961 0.16 1 350 122 77 ASN CA C 53.1904 0.16 1 351 122 77 ASN CB C 38.9854 0.16 1 352 122 77 ASN N N 118.5580 0.03 1 353 123 78 THR H H 8.0638 0.001 1 354 123 78 THR C C 174.4246 0.16 1 355 123 78 THR CA C 61.9971 0.16 1 356 123 78 THR CB C 69.8350 0.16 1 357 123 78 THR N N 114.0272 0.03 1 358 124 79 PHE H H 8.2528 0.001 1 359 124 79 PHE C C 176.3108 0.16 1 360 124 79 PHE CA C 58.1553 0.16 1 361 124 79 PHE CB C 39.2393 0.16 1 362 124 79 PHE N N 122.1702 0.03 1 363 125 80 GLY H H 8.2718 0.001 1 364 125 80 GLY C C 174.2087 0.16 1 365 125 80 GLY CA C 45.3584 0.16 1 366 125 80 GLY N N 110.5387 0.03 1 367 126 81 SER H H 8.1753 0.001 1 368 126 81 SER N N 115.5884 0.03 1 369 127 83 SER H H 8.3053 0.001 1 370 127 83 SER C C 174.4798 0.16 1 371 127 83 SER CA C 58.7547 0.16 1 372 127 83 SER CB C 63.8582 0.16 1 373 127 83 SER N N 117.6977 0.03 1 374 128 84 LEU H H 8.0448 0.001 1 375 128 84 LEU C C 177.0822 0.16 1 376 128 84 LEU CA C 55.6128 0.16 1 377 128 84 LEU CB C 42.0797 0.16 1 378 128 84 LEU N N 123.2392 0.03 1 379 129 85 PHE H H 8.0118 0.001 1 380 129 85 PHE C C 175.3994 0.16 1 381 129 85 PHE CA C 57.6322 0.16 1 382 129 85 PHE CB C 39.5346 0.16 1 383 129 85 PHE N N 119.4534 0.03 1 384 130 86 ASN H H 8.2189 0.001 1 385 130 86 ASN C C 174.7190 0.16 1 386 130 86 ASN CA C 53.4580 0.16 1 387 130 86 ASN CB C 38.8584 0.16 1 388 130 86 ASN N N 120.1054 0.03 1 389 131 87 ASN H H 8.3315 0.001 1 390 131 87 ASN C C 175.4165 0.16 1 391 131 87 ASN CA C 53.3874 0.16 1 392 131 87 ASN CB C 38.9854 0.16 1 393 131 87 ASN N N 119.4929 0.03 1 394 132 88 SER H H 8.2956 0.001 1 395 132 88 SER C C 174.9386 0.16 1 396 132 88 SER CA C 58.7969 0.16 1 397 132 88 SER CB C 63.9210 0.16 1 398 132 88 SER N N 115.9388 0.03 1 399 133 89 THR H H 8.1538 0.001 1 400 133 89 THR C C 174.4472 0.16 1 401 133 89 THR CA C 62.2033 0.16 1 402 133 89 THR CB C 69.7904 0.16 1 403 133 89 THR N N 115.1819 0.03 1 404 134 90 ASN H H 8.3492 0.001 1 405 134 90 ASN C C 175.2400 0.16 1 406 134 90 ASN CA C 53.3747 0.16 1 407 134 90 ASN CB C 38.7415 0.16 1 408 134 90 ASN N N 120.7809 0.03 1 409 135 91 SER H H 8.2632 0.001 1 410 135 91 SER C C 174.3939 0.16 1 411 135 91 SER CA C 58.6241 0.16 1 412 135 91 SER CB C 63.9355 0.16 1 413 135 91 SER N N 116.1946 0.03 1 414 136 92 ASN H H 8.4839 0.001 1 415 136 92 ASN C C 175.4893 0.16 1 416 136 92 ASN CA C 53.5727 0.16 1 417 136 92 ASN CB C 38.7243 0.16 1 418 136 92 ASN N N 120.6270 0.03 1 419 137 93 THR H H 8.0791 0.001 1 420 137 93 THR C C 174.6843 0.16 1 421 137 93 THR CA C 61.9500 0.16 1 422 137 93 THR CB C 69.8300 0.16 1 423 137 93 THR N N 113.7960 0.03 1 424 138 94 THR H H 8.1077 0.001 1 425 138 94 THR C C 174.1205 0.16 1 426 138 94 THR CA C 62.0865 0.16 1 427 138 94 THR CB C 69.7440 0.16 1 428 138 94 THR N N 116.7464 0.03 1 429 139 95 LYS H H 8.2762 0.001 1 430 139 95 LYS C C 174.2150 0.16 1 431 139 95 LYS CA C 54.2064 0.16 1 432 139 95 LYS CB C 32.4833 0.16 1 433 139 95 LYS N N 125.2858 0.03 1 434 140 96 PRO C C 176.4789 0.16 1 435 140 96 PRO CA C 63.1656 0.16 1 436 140 96 PRO CB C 32.1816 0.16 1 437 141 97 ALA H H 8.3318 0.001 1 438 141 97 ALA C C 177.4408 0.16 1 439 141 97 ALA CA C 52.3934 0.16 1 440 141 97 ALA CB C 19.2991 0.16 1 441 141 97 ALA N N 124.3603 0.03 1 442 142 98 PHE H H 8.1531 0.001 1 443 142 98 PHE C C 176.2400 0.16 1 444 142 98 PHE CA C 57.7895 0.16 1 445 142 98 PHE CB C 39.6201 0.16 1 446 142 98 PHE N N 119.1561 0.03 1 447 143 99 GLY H H 8.2796 0.001 1 448 143 99 GLY C C 174.4054 0.16 1 449 143 99 GLY CA C 45.2331 0.16 1 450 143 99 GLY N N 110.8914 0.03 1 451 144 100 GLY H H 7.8444 0.001 1 452 144 100 GLY C C 173.9858 0.16 1 453 144 100 GLY CA C 45.1680 0.16 1 454 144 100 GLY N N 108.1064 0.03 1 455 145 101 LEU H H 8.0943 0.001 1 456 145 101 LEU C C 176.9727 0.16 1 457 145 101 LEU CA C 55.3992 0.16 1 458 145 101 LEU CB C 42.1863 0.16 1 459 145 101 LEU N N 121.2682 0.03 1 460 146 102 ASN H H 8.3551 0.001 1 461 146 102 ASN C C 174.8341 0.16 1 462 146 102 ASN CA C 53.0547 0.16 1 463 146 102 ASN CB C 38.9269 0.16 1 464 146 102 ASN N N 118.7670 0.03 1 465 147 103 PHE H H 8.1918 0.001 1 466 147 103 PHE C C 176.3352 0.16 1 467 147 103 PHE CA C 58.1761 0.16 1 468 147 103 PHE CB C 39.2315 0.16 1 469 147 103 PHE N N 121.0466 0.03 1 470 148 104 GLY H H 8.3566 0.001 1 471 148 104 GLY C C 174.6535 0.16 1 472 148 104 GLY CA C 45.4613 0.16 1 473 148 104 GLY N N 110.7701 0.03 1 474 149 105 GLY H H 8.0059 0.001 1 475 149 105 GLY C C 174.6744 0.16 1 476 149 105 GLY CA C 45.3651 0.16 1 477 149 105 GLY N N 108.4559 0.03 1 478 150 106 GLY H H 8.2720 0.001 1 479 150 106 GLY C C 173.9384 0.16 1 480 150 106 GLY CA C 45.3319 0.16 1 481 150 106 GLY N N 108.6341 0.03 1 482 151 107 ASN H H 8.3554 0.001 1 483 151 107 ASN C C 174.9873 0.16 1 484 151 107 ASN CA C 53.3659 0.16 1 485 151 107 ASN CB C 38.9905 0.16 1 486 151 107 ASN N N 118.4733 0.03 1 487 152 108 ASN H H 8.4555 0.001 1 488 152 108 ASN C C 175.2890 0.16 1 489 152 108 ASN CA C 53.5041 0.16 1 490 152 108 ASN CB C 38.7315 0.16 1 491 152 108 ASN N N 119.1551 0.03 1 492 153 109 THR H H 8.1229 0.001 1 493 153 109 THR C C 174.4817 0.16 1 494 153 109 THR CA C 62.0020 0.16 1 495 153 109 THR CB C 69.9274 0.16 1 496 153 109 THR N N 113.9148 0.03 1 497 154 110 THR H H 8.2164 0.001 1 498 154 110 THR C C 172.8516 0.16 1 499 154 110 THR CA C 59.9535 0.16 1 500 154 110 THR CB C 69.7901 0.16 1 501 154 110 THR N N 118.9598 0.03 1 502 155 111 PRO C C 176.9832 0.16 1 503 155 111 PRO CA C 63.5121 0.16 1 504 155 111 PRO CB C 32.2247 0.16 1 505 156 112 SER H H 8.4044 0.001 1 506 156 112 SER C C 174.8986 0.16 1 507 156 112 SER CA C 58.3851 0.16 1 508 156 112 SER CB C 64.1954 0.16 1 509 156 112 SER N N 115.9044 0.03 1 510 157 113 SER H H 8.3979 0.001 1 511 157 113 SER C C 174.9246 0.16 1 512 157 113 SER CA C 58.5761 0.16 1 513 157 113 SER CB C 63.9951 0.16 1 514 157 113 SER N N 117.9615 0.03 1 515 158 114 THR H H 8.1614 0.001 1 516 158 114 THR C C 175.1777 0.16 1 517 158 114 THR CA C 61.9717 0.16 1 518 158 114 THR CB C 69.8618 0.16 1 519 158 114 THR N N 114.8824 0.03 1 520 159 115 GLY H H 8.3098 0.001 1 521 159 115 GLY C C 173.8622 0.16 1 522 159 115 GLY CA C 45.3896 0.16 1 523 159 115 GLY N N 110.7690 0.03 1 524 160 116 ASN H H 8.2727 0.001 1 525 160 116 ASN C C 175.0860 0.16 1 526 160 116 ASN CA C 53.2610 0.16 1 527 160 116 ASN CB C 39.1207 0.16 1 528 160 116 ASN N N 118.8177 0.03 1 529 161 117 ALA H H 8.3318 0.001 1 530 161 117 ALA C C 177.5423 0.16 1 531 161 117 ALA CA C 52.8685 0.16 1 532 161 117 ALA CB C 19.2271 0.16 1 533 161 117 ALA N N 124.3603 0.03 1 534 162 118 ASN H H 8.4242 0.001 1 535 162 118 ASN C C 175.6453 0.16 1 536 162 118 ASN CA C 53.4472 0.16 1 537 162 118 ASN CB C 38.7315 0.16 1 538 162 118 ASN N N 117.6364 0.03 1 539 163 119 THR H H 8.0634 0.001 1 540 163 119 THR C C 174.8245 0.16 1 541 163 119 THR CA C 61.9394 0.16 1 542 163 119 THR CB C 69.9069 0.16 1 543 163 119 THR N N 113.6675 0.03 1 544 164 120 SER H H 8.2858 0.001 1 545 164 120 SER C C 174.2986 0.16 1 546 164 120 SER CA C 58.6454 0.16 1 547 164 120 SER CB C 63.9261 0.16 1 548 164 120 SER N N 117.5247 0.03 1 549 165 121 ASN H H 8.3569 0.001 1 550 165 121 ASN C C 174.8789 0.16 1 551 165 121 ASN CA C 53.3427 0.16 1 552 165 121 ASN CB C 38.9315 0.16 1 553 165 121 ASN N N 120.3147 0.03 1 554 166 122 ASN H H 8.2853 0.001 1 555 166 122 ASN C C 175.1420 0.16 1 556 166 122 ASN CA C 53.5191 0.16 1 557 166 122 ASN CB C 38.7732 0.16 1 558 166 122 ASN N N 118.8480 0.03 1 559 167 123 LEU H H 8.0845 0.001 1 560 167 123 LEU C C 177.2510 0.16 1 561 167 123 LEU CA C 55.5104 0.16 1 562 167 123 LEU CB C 41.9686 0.16 1 563 167 123 LEU N N 121.9679 0.03 1 564 168 124 PHE H H 8.1202 0.001 1 565 168 124 PHE C C 176.3533 0.16 1 566 168 124 PHE CA C 57.9920 0.16 1 567 168 124 PHE CB C 39.3792 0.16 1 568 168 124 PHE N N 119.6791 0.03 1 569 169 125 GLY H H 8.1901 0.001 1 570 169 125 GLY C C 174.0542 0.16 1 571 169 125 GLY CA C 45.4910 0.16 1 572 169 125 GLY N N 110.0261 0.03 1 573 170 126 ALA H H 8.1231 0.001 1 574 170 126 ALA C C 178.1889 0.16 1 575 170 126 ALA CA C 52.7665 0.16 1 576 170 126 ALA CB C 19.3066 0.16 1 577 170 126 ALA N N 123.6887 0.03 1 578 171 127 THR H H 8.0844 0.001 1 579 171 127 THR C C 174.5751 0.16 1 580 171 127 THR CA C 61.9443 0.16 1 581 171 127 THR CB C 69.8350 0.16 1 582 171 127 THR N N 112.7083 0.03 1 583 172 128 ALA H H 8.2099 0.001 1 584 172 128 ALA C C 177.9034 0.16 1 585 172 128 ALA CA C 53.0207 0.16 1 586 172 128 ALA CB C 19.1807 0.16 1 587 172 128 ALA N N 125.8626 0.03 1 588 . 129 SER H H 8.1951 0.001 1 589 . 129 SER C C 174.6546 0.16 1 590 . 129 SER CA C 58.6782 0.16 1 591 . 129 SER CB C 63.7356 0.16 1 592 . 129 SER N N 114.5248 0.03 1 stop_ save_