data_18288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments of Ninjurin1 ENT domain ; _BMRB_accession_number 18288 _BMRB_flat_file_name bmr18288.str _Entry_type original _Submission_date 2012-02-21 _Accession_date 2012-02-21 _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 Jang Sunbok . . 2 Kim Jihun . . 3 Lee Kiyoung . . 4 Lee Kyuyeun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 "13C chemical shifts" 233 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-03-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments of Ninjurin1 Extracellular N-terminal Domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22696136 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee In-Gyun . . 2 Jang Sun-Bok . . 3 Kim Ji-Hun . . 4 Lee Ki-Young . . 5 Lee Kyu-Yeon . . 6 Cheong Hae-Kap . . 7 Lee Bong-Jin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 159 _Page_last 162 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ninjurin1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ninjurin1 $Ninjurin1 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_Ninjurin1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ninjurin1 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDSGTEEYELNGGLPPGTPG SPDASPARWGWRHGPINVNH YASKKSAAESMLDIALLMAN ASQLKAVVEQGPSFAFYVPL VLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 SER 4 GLY 5 THR 6 GLU 7 GLU 8 TYR 9 GLU 10 LEU 11 ASN 12 GLY 13 GLY 14 LEU 15 PRO 16 PRO 17 GLY 18 THR 19 PRO 20 GLY 21 SER 22 PRO 23 ASP 24 ALA 25 SER 26 PRO 27 ALA 28 ARG 29 TRP 30 GLY 31 TRP 32 ARG 33 HIS 34 GLY 35 PRO 36 ILE 37 ASN 38 VAL 39 ASN 40 HIS 41 TYR 42 ALA 43 SER 44 LYS 45 LYS 46 SER 47 ALA 48 ALA 49 GLU 50 SER 51 MET 52 LEU 53 ASP 54 ILE 55 ALA 56 LEU 57 LEU 58 MET 59 ALA 60 ASN 61 ALA 62 SER 63 GLN 64 LEU 65 LYS 66 ALA 67 VAL 68 VAL 69 GLU 70 GLN 71 GLY 72 PRO 73 SER 74 PHE 75 ALA 76 PHE 77 TYR 78 VAL 79 PRO 80 LEU 81 VAL 82 LEU 83 GLU 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS 89 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 GB AAB17560 "ninjurin1 [Homo sapiens]" 92.13 152 98.78 100.00 1.35e-51 GB AAC14593 "ninjurin [Homo sapiens]" 92.13 152 98.78 100.00 1.35e-51 GB AAH00298 "Ninjurin 1 [Homo sapiens]" 92.13 152 98.78 100.00 1.21e-51 GB AAH04440 "Ninjurin 1 [Homo sapiens]" 92.13 152 98.78 100.00 1.21e-51 GB AAH19336 "Ninjurin 1 [Homo sapiens]" 92.13 152 98.78 100.00 1.21e-51 REF NP_004139 "ninjurin-1 [Homo sapiens]" 92.13 152 98.78 100.00 1.21e-51 REF XP_002820014 "PREDICTED: ninjurin-1 isoform X2 [Pongo abelii]" 92.13 152 97.56 100.00 4.59e-51 REF XP_004048327 "PREDICTED: ninjurin-1 isoform 1 [Gorilla gorilla gorilla]" 92.13 152 97.56 100.00 3.66e-51 REF XP_004048328 "PREDICTED: ninjurin-1 isoform 2 [Gorilla gorilla gorilla]" 92.13 152 97.56 100.00 3.66e-51 REF XP_004048329 "PREDICTED: ninjurin-1 isoform 3 [Gorilla gorilla gorilla]" 92.13 152 97.56 100.00 3.66e-51 SP Q92982 "RecName: Full=Ninjurin-1; AltName: Full=Nerve injury-induced protein 1" 92.13 152 98.78 100.00 1.21e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ninjurin1 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 $Ninjurin1 'recombinant technology' . Escherichia coli . pET21a 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 $Ninjurin1 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' PMSF 0.1 mM 'natural abundance' DTT 1 mM 'natural abundance' SDS 200 mM '[U-100% 13C]' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 50 . mM pH 7 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACO' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' 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 Ninjurin1 _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 3 3 SER HA H 4.5080 0.05 1 2 3 3 SER HB2 H 3.9630 0.05 2 3 3 3 SER C C 175.0170 0.6 1 4 3 3 SER CA C 58.6650 0.6 1 5 3 3 SER CB C 63.8470 0.6 1 6 4 4 GLY H H 8.5770 0.05 1 7 4 4 GLY HA2 H 4.1100 0.05 2 8 4 4 GLY C C 174.4630 0.6 1 9 4 4 GLY CA C 45.5700 0.6 1 10 4 4 GLY N N 110.9370 0.2 1 11 5 5 THR H H 8.0140 0.05 1 12 5 5 THR HA H 4.4220 0.05 1 13 5 5 THR HB H 4.3120 0.05 1 14 5 5 THR C C 174.6120 0.6 1 15 5 5 THR CA C 61.6740 0.6 1 16 5 5 THR CB C 69.9420 0.6 1 17 5 5 THR N N 113.1670 0.2 1 18 6 6 GLU H H 8.5070 0.05 1 19 6 6 GLU HA H 4.3200 0.05 1 20 6 6 GLU HB2 H 1.9860 0.05 2 21 6 6 GLU C C 176.2950 0.6 1 22 6 6 GLU CA C 56.7130 0.6 1 23 6 6 GLU CB C 30.1160 0.6 1 24 6 6 GLU N N 123.1690 0.2 1 25 7 7 GLU H H 8.3140 0.05 1 26 7 7 GLU HA H 4.2700 0.05 1 27 7 7 GLU HB2 H 1.9620 0.05 2 28 7 7 GLU C C 175.9440 0.6 1 29 7 7 GLU CA C 56.6090 0.6 1 30 7 7 GLU CB C 30.3390 0.6 1 31 7 7 GLU N N 121.4210 0.2 1 32 8 8 TYR H H 8.0130 0.05 1 33 8 8 TYR HA H 4.6050 0.05 1 34 8 8 TYR HB2 H 3.0850 0.05 2 35 8 8 TYR C C 175.9680 0.6 1 36 8 8 TYR CA C 58.0620 0.6 1 37 8 8 TYR CB C 38.7160 0.6 1 38 8 8 TYR N N 120.4310 0.2 1 39 9 9 GLU H H 8.2330 0.05 1 40 9 9 GLU HA H 4.2790 0.05 1 41 9 9 GLU HB2 H 2.0180 0.05 2 42 9 9 GLU C C 176.5370 0.6 1 43 9 9 GLU CA C 56.8540 0.6 1 44 9 9 GLU CB C 30.3140 0.6 1 45 9 9 GLU N N 121.9430 0.2 1 46 10 10 LEU H H 8.1480 0.05 1 47 10 10 LEU HA H 4.3640 0.05 1 48 10 10 LEU HB2 H 1.6850 0.05 2 49 10 10 LEU C C 177.4780 0.6 1 50 10 10 LEU CA C 55.7650 0.6 1 51 10 10 LEU CB C 42.4060 0.6 1 52 10 10 LEU N N 122.6540 0.2 1 53 11 11 ASN H H 8.4230 0.05 1 54 11 11 ASN HA H 4.7780 0.05 1 55 11 11 ASN HB2 H 2.9610 0.05 2 56 11 11 ASN HB3 H 2.8170 0.05 2 57 11 11 ASN C C 175.8180 0.6 1 58 11 11 ASN CA C 53.4850 0.6 1 59 11 11 ASN CB C 39.0800 0.6 1 60 11 11 ASN N N 118.8670 0.2 1 61 12 12 GLY H H 8.3010 0.05 1 62 12 12 GLY HA2 H 4.0040 0.05 2 63 12 12 GLY C C 174.5810 0.6 1 64 12 12 GLY CA C 45.6300 0.6 1 65 12 12 GLY N N 108.8750 0.2 1 66 13 13 GLY H H 8.1480 0.05 1 67 13 13 GLY HA2 H 3.9860 0.05 2 68 13 13 GLY C C 173.5470 0.6 1 69 13 13 GLY CA C 44.9720 0.6 1 70 13 13 GLY N N 108.0710 0.2 1 71 14 14 LEU H H 7.9760 0.05 1 72 14 14 LEU C C 174.8720 0.6 1 73 14 14 LEU CA C 52.9160 0.6 1 74 14 14 LEU CB C 41.7860 0.6 1 75 14 14 LEU N N 122.2960 0.2 1 76 16 16 PRO HA H 4.4800 0.05 1 77 16 16 PRO HB2 H 2.3600 0.05 2 78 16 16 PRO C C 177.5170 0.6 1 79 16 16 PRO CA C 63.2740 0.6 1 80 16 16 PRO CB C 31.9890 0.6 1 81 17 17 GLY H H 8.4240 0.05 1 82 17 17 GLY HA2 H 4.0180 0.05 2 83 17 17 GLY C C 174.0630 0.6 1 84 17 17 GLY CA C 45.0940 0.6 1 85 17 17 GLY N N 109.1210 0.2 1 86 18 18 THR H H 8.0230 0.05 1 87 18 18 THR C C 172.9710 0.6 1 88 18 18 THR CA C 60.1670 0.6 1 89 18 18 THR CB C 69.9230 0.6 1 90 18 18 THR N N 116.4300 0.2 1 91 19 19 PRO HA H 4.4800 0.05 1 92 19 19 PRO HB2 H 2.3600 0.05 2 93 19 19 PRO HB3 H 2.0050 0.05 2 94 19 19 PRO C C 177.2300 0.6 1 95 19 19 PRO CA C 63.3530 0.6 1 96 19 19 PRO CB C 31.9830 0.6 1 97 20 20 GLY H H 8.4150 0.05 1 98 20 20 GLY HA2 H 4.0120 0.05 2 99 20 20 GLY C C 173.8370 0.6 1 100 20 20 GLY CA C 45.0070 0.6 1 101 20 20 GLY N N 109.2000 0.2 1 102 21 21 SER H H 8.1500 0.05 1 103 21 21 SER HA H 4.1690 0.05 1 104 21 21 SER C C 173.1190 0.6 1 105 21 21 SER CA C 56.3810 0.6 1 106 21 21 SER CB C 63.6360 0.6 1 107 21 21 SER N N 116.4390 0.2 1 108 22 22 PRO HA H 4.5140 0.05 1 109 22 22 PRO HB2 H 2.3450 0.05 2 110 22 22 PRO HB3 H 2.0120 0.05 2 111 22 22 PRO C C 176.6510 0.6 1 112 22 22 PRO CA C 63.4840 0.6 1 113 22 22 PRO CB C 31.9450 0.6 1 114 23 23 ASP H H 8.2510 0.05 1 115 23 23 ASP HA H 4.6080 0.05 1 116 23 23 ASP HB2 H 2.7470 0.05 2 117 23 23 ASP HB3 H 2.6210 0.05 2 118 23 23 ASP C C 175.7130 0.6 1 119 23 23 ASP CA C 54.3550 0.6 1 120 23 23 ASP CB C 41.1130 0.6 1 121 23 23 ASP N N 119.7650 0.2 1 122 24 24 ALA H H 8.0410 0.05 1 123 24 24 ALA HA H 4.4150 0.05 1 124 24 24 ALA HB H 1.4310 0.05 1 125 24 24 ALA C C 177.2520 0.6 1 126 24 24 ALA CA C 52.1730 0.6 1 127 24 24 ALA CB C 19.5290 0.6 1 128 24 24 ALA N N 124.0850 0.2 1 129 25 25 SER H H 8.2570 0.05 1 130 25 25 SER HA H 4.7510 0.05 1 131 25 25 SER HB2 H 3.8830 0.05 2 132 25 25 SER C C 172.6030 0.6 1 133 25 25 SER CA C 56.5200 0.6 1 134 25 25 SER CB C 63.4580 0.6 1 135 25 25 SER N N 116.8000 0.2 1 136 26 26 PRO HA H 4.4310 0.05 1 137 26 26 PRO HB2 H 2.3000 0.05 2 138 26 26 PRO HG2 H 1.9380 0.05 2 139 26 26 PRO C C 176.4240 0.6 1 140 26 26 PRO CA C 63.1400 0.6 1 141 26 26 PRO CB C 32.0040 0.6 1 142 27 27 ALA H H 8.2070 0.05 1 143 27 27 ALA HA H 4.3380 0.05 1 144 27 27 ALA HB H 1.4120 0.05 1 145 27 27 ALA C C 177.7720 0.6 1 146 27 27 ALA CA C 52.4270 0.6 1 147 27 27 ALA CB C 19.3350 0.6 1 148 27 27 ALA N N 124.0770 0.2 1 149 28 28 ARG H H 8.1090 0.05 1 150 28 28 ARG HA H 4.1530 0.05 1 151 28 28 ARG HB2 H 1.6060 0.05 2 152 28 28 ARG C C 175.9450 0.6 1 153 28 28 ARG CA C 57.2280 0.6 1 154 28 28 ARG CB C 30.6140 0.6 1 155 28 28 ARG N N 119.9880 0.2 1 156 29 29 TRP H H 7.7220 0.05 1 157 29 29 TRP HA H 4.6840 0.05 1 158 29 29 TRP HB2 H 3.2140 0.05 2 159 29 29 TRP C C 176.1750 0.6 1 160 29 29 TRP CA C 57.1650 0.6 1 161 29 29 TRP CB C 29.8900 0.6 1 162 29 29 TRP N N 118.2520 0.2 1 163 30 30 GLY H H 7.9420 0.05 1 164 30 30 GLY HA2 H 3.9290 0.05 2 165 30 30 GLY C C 173.6450 0.6 1 166 30 30 GLY CA C 45.9670 0.6 1 167 30 30 GLY N N 108.5460 0.2 1 168 31 31 TRP H H 7.5920 0.05 1 169 31 31 TRP HA H 4.6700 0.05 1 170 31 31 TRP HB2 H 3.3330 0.05 2 171 31 31 TRP C C 176.7200 0.6 1 172 31 31 TRP CA C 57.4530 0.6 1 173 31 31 TRP CB C 29.4530 0.6 1 174 31 31 TRP N N 119.7290 0.2 1 175 32 32 ARG H H 7.7480 0.05 1 176 32 32 ARG HA H 4.1530 0.05 1 177 32 32 ARG HB2 H 1.5270 0.05 2 178 32 32 ARG C C 175.9700 0.6 1 179 32 32 ARG CA C 56.6100 0.6 1 180 32 32 ARG CB C 30.1060 0.6 1 181 32 32 ARG N N 121.2030 0.2 1 182 35 35 PRO HA H 4.5910 0.05 1 183 35 35 PRO C C 177.0250 0.6 1 184 35 35 PRO CA C 63.1870 0.6 1 185 35 35 PRO CB C 32.0560 0.6 1 186 36 36 ILE H H 8.0420 0.05 1 187 36 36 ILE HA H 4.2870 0.05 1 188 36 36 ILE HB H 1.9680 0.05 1 189 36 36 ILE C C 175.5690 0.6 1 190 36 36 ILE CA C 61.0810 0.6 1 191 36 36 ILE N N 120.2370 0.2 1 192 37 37 ASN H H 8.3300 0.05 1 193 37 37 ASN HA H 4.9310 0.05 1 194 37 37 ASN HB2 H 2.9340 0.05 2 195 37 37 ASN HB3 H 2.7650 0.05 2 196 37 37 ASN C C 175.2700 0.6 1 197 37 37 ASN CA C 52.6910 0.6 1 198 37 37 ASN CB C 38.7310 0.6 1 199 37 37 ASN N N 122.7270 0.2 1 200 38 38 VAL H H 8.1600 0.05 1 201 38 38 VAL HA H 4.0890 0.05 1 202 38 38 VAL HB H 2.2780 0.05 1 203 38 38 VAL C C 176.3900 0.6 1 204 38 38 VAL CA C 63.9780 0.6 1 205 38 38 VAL CB C 32.1240 0.6 1 206 38 38 VAL N N 119.7600 0.2 1 207 39 39 ASN H H 8.3400 0.05 1 208 39 39 ASN HA H 3.9690 0.05 1 209 39 39 ASN HB2 H 2.8030 0.05 2 210 39 39 ASN C C 176.3480 0.6 1 211 39 39 ASN CA C 55.1990 0.6 1 212 39 39 ASN CB C 38.6270 0.6 1 213 39 39 ASN N N 118.7480 0.2 1 214 40 40 HIS HA H 4.5130 0.05 1 215 40 40 HIS HB2 H 3.0960 0.05 2 216 40 40 HIS C C 175.9000 0.6 1 217 40 40 HIS CA C 57.2680 0.6 1 218 40 40 HIS CB C 29.6840 0.6 1 219 41 41 TYR H H 7.7510 0.05 1 220 41 41 TYR HA H 4.4130 0.05 1 221 41 41 TYR HB2 H 3.1680 0.05 2 222 41 41 TYR HB3 H 2.9730 0.05 2 223 41 41 TYR C C 176.2990 0.6 1 224 41 41 TYR CA C 59.6260 0.6 1 225 41 41 TYR CB C 38.6300 0.6 1 226 41 41 TYR N N 118.4620 0.2 1 227 42 42 ALA H H 8.1910 0.05 1 228 42 42 ALA HA H 4.2040 0.05 1 229 42 42 ALA HB H 1.5470 0.05 1 230 42 42 ALA C C 178.7670 0.6 1 231 42 42 ALA CA C 54.2180 0.6 1 232 42 42 ALA CB C 18.7810 0.6 1 233 42 42 ALA N N 122.1580 0.2 1 234 43 43 SER H H 7.9850 0.05 1 235 43 43 SER HA H 4.4440 0.05 1 236 43 43 SER HB2 H 3.9860 0.05 2 237 43 43 SER C C 178.8200 0.6 1 238 43 43 SER CA C 59.7180 0.6 1 239 43 43 SER CB C 63.4990 0.6 1 240 43 43 SER N N 112.2500 0.2 1 241 44 44 LYS H H 7.9710 0.05 1 242 44 44 LYS HA H 4.3160 0.05 1 243 44 44 LYS HB2 H 1.9800 0.05 2 244 44 44 LYS C C 177.2220 0.6 1 245 44 44 LYS CA C 57.6400 0.6 1 246 44 44 LYS CB C 32.5990 0.6 1 247 44 44 LYS N N 121.9240 0.2 1 248 45 45 LYS H H 7.9340 0.05 1 249 45 45 LYS HA H 4.1240 0.05 1 250 45 45 LYS HB2 H 1.9270 0.05 2 251 45 45 LYS C C 177.2820 0.6 1 252 45 45 LYS CA C 58.6980 0.6 1 253 45 45 LYS CB C 32.7040 0.6 1 254 45 45 LYS N N 119.5250 0.2 1 255 46 46 SER H H 8.1100 0.05 1 256 46 46 SER HB2 H 4.0350 0.05 2 257 46 46 SER CA C 60.2650 0.6 1 258 46 46 SER CB C 63.3590 0.6 1 259 46 46 SER N N 114.0820 0.2 1 260 47 47 ALA H H 7.9850 0.05 1 261 47 47 ALA HA H 4.2460 0.05 1 262 47 47 ALA HB H 1.5400 0.05 1 263 47 47 ALA C C 178.8200 0.6 1 264 47 47 ALA CA C 54.0780 0.6 1 265 47 47 ALA CB C 18.7090 0.6 1 266 47 47 ALA N N 124.8970 0.2 1 267 48 48 ALA H H 8.0680 0.05 1 268 48 48 ALA HA H 4.2090 0.05 1 269 48 48 ALA HB H 1.5370 0.05 1 270 48 48 ALA C C 178.5070 0.6 1 271 48 48 ALA CA C 54.2710 0.6 1 272 48 48 ALA CB C 18.6960 0.6 1 273 48 48 ALA N N 120.6480 0.2 1 274 49 49 GLU H H 8.1530 0.05 1 275 49 49 GLU HA H 4.1830 0.05 1 276 49 49 GLU HB2 H 2.1810 0.05 2 277 49 49 GLU C C 177.5980 0.6 1 278 49 49 GLU CA C 58.3540 0.6 1 279 49 49 GLU CB C 29.8670 0.6 1 280 49 49 GLU N N 116.7660 0.2 1 281 50 50 SER H H 7.8900 0.05 1 282 50 50 SER HA H 4.5510 0.05 1 283 50 50 SER HB2 H 4.0500 0.05 2 284 50 50 SER C C 175.1980 0.6 1 285 50 50 SER CA C 60.0890 0.6 1 286 50 50 SER CB C 63.9210 0.6 1 287 50 50 SER N N 113.7960 0.2 1 288 51 51 MET H H 8.0700 0.05 1 289 51 51 MET HA H 4.1630 0.05 1 290 51 51 MET HB2 H 2.1820 0.05 2 291 51 51 MET C C 176.0980 0.6 1 292 51 51 MET CA C 56.9970 0.6 1 293 51 51 MET CB C 33.4320 0.6 1 294 51 51 MET N N 120.5050 0.2 1 295 52 52 LEU H H 7.8340 0.05 1 296 52 52 LEU HA H 4.2790 0.05 1 297 52 52 LEU HB2 H 1.6960 0.05 2 298 52 52 LEU CA C 55.6910 0.6 1 299 52 52 LEU CB C 42.9570 0.6 1 300 52 52 LEU N N 119.4290 0.2 1 301 53 53 ASP H H 8.0010 0.05 1 302 53 53 ASP HA H 4.7520 0.05 1 303 53 53 ASP HB2 H 2.9610 0.05 2 304 53 53 ASP HB3 H 2.7070 0.05 2 305 53 53 ASP C C 177.1520 0.6 1 306 53 53 ASP CA C 54.0400 0.6 1 307 53 53 ASP CB C 40.8290 0.6 1 308 53 53 ASP N N 120.9250 0.2 1 309 54 54 ILE H H 8.1510 0.05 1 310 54 54 ILE HA H 3.8830 0.05 1 311 54 54 ILE HB H 2.0710 0.05 1 312 54 54 ILE C C 176.9220 0.6 1 313 54 54 ILE CA C 63.7210 0.6 1 314 54 54 ILE CB C 37.4570 0.6 1 315 54 54 ILE N N 122.8350 0.2 1 316 55 55 ALA H H 8.2240 0.05 1 317 55 55 ALA HA H 4.1630 0.05 1 318 55 55 ALA HB H 1.5490 0.05 1 319 55 55 ALA C C 180.5410 0.6 1 320 55 55 ALA CA C 55.3180 0.6 1 321 55 55 ALA CB C 18.2180 0.6 1 322 55 55 ALA N N 122.9710 0.2 1 323 56 56 LEU H H 7.8430 0.05 1 324 56 56 LEU HA H 4.1990 0.05 1 325 56 56 LEU HB2 H 1.7980 0.05 2 326 56 56 LEU C C 179.2690 0.6 1 327 56 56 LEU CA C 57.5020 0.6 1 328 56 56 LEU CB C 41.8430 0.6 1 329 56 56 LEU N N 119.3200 0.2 1 330 57 57 LEU H H 7.8210 0.05 1 331 57 57 LEU HA H 4.1920 0.05 1 332 57 57 LEU HB2 H 1.9510 0.05 2 333 57 57 LEU C C 179.2750 0.6 1 334 57 57 LEU CA C 58.2030 0.6 1 335 57 57 LEU CB C 41.8470 0.6 1 336 57 57 LEU N N 120.1740 0.2 1 337 58 58 MET H H 8.3690 0.05 1 338 58 58 MET HA H 4.2790 0.05 1 339 58 58 MET HB2 H 2.2190 0.05 2 340 58 58 MET C C 178.4640 0.6 1 341 58 58 MET CA C 57.9190 0.6 1 342 58 58 MET CB C 32.2810 0.6 1 343 58 58 MET N N 116.4710 0.2 1 344 59 59 ALA H H 7.9990 0.05 1 345 59 59 ALA HA H 4.2750 0.05 1 346 59 59 ALA HB H 1.5850 0.05 1 347 59 59 ALA C C 179.5900 0.6 1 348 59 59 ALA CA C 54.6400 0.6 1 349 59 59 ALA CB C 18.3590 0.6 1 350 59 59 ALA N N 121.6430 0.2 1 351 60 60 ASN H H 8.0670 0.05 1 352 60 60 ASN HA H 4.8160 0.05 1 353 60 60 ASN HB2 H 2.8930 0.05 2 354 60 60 ASN C C 176.4850 0.6 1 355 60 60 ASN CA C 54.8900 0.6 1 356 60 60 ASN CB C 39.3130 0.6 1 357 60 60 ASN N N 116.2810 0.2 1 358 61 61 ALA H H 8.2880 0.05 1 359 61 61 ALA HA H 4.2360 0.05 1 360 61 61 ALA HB H 1.6220 0.05 1 361 61 61 ALA C C 178.5540 0.6 1 362 61 61 ALA CA C 54.9420 0.6 1 363 61 61 ALA CB C 18.4010 0.6 1 364 61 61 ALA N N 123.4270 0.2 1 365 62 62 SER H H 8.2700 0.05 1 366 62 62 SER HA H 4.3140 0.05 1 367 62 62 SER HB2 H 4.0910 0.05 2 368 62 62 SER C C 176.8150 0.6 1 369 62 62 SER CA C 61.4650 0.6 1 370 62 62 SER CB C 63.1640 0.6 1 371 62 62 SER N N 112.7860 0.2 1 372 63 63 GLN H H 8.0520 0.05 1 373 63 63 GLN HA H 4.3430 0.05 1 374 63 63 GLN HB2 H 2.2780 0.05 2 375 63 63 GLN C C 177.7190 0.6 1 376 63 63 GLN CA C 57.9470 0.6 1 377 63 63 GLN CB C 28.5860 0.6 1 378 63 63 GLN N N 121.3170 0.2 1 379 64 64 LEU H H 7.8700 0.05 1 380 64 64 LEU HA H 4.2140 0.05 1 381 64 64 LEU HB2 H 1.9020 0.05 2 382 64 64 LEU C C 178.1540 0.6 1 383 64 64 LEU CA C 57.4760 0.6 1 384 64 64 LEU CB C 41.7550 0.6 1 385 64 64 LEU N N 119.5960 0.2 1 386 65 65 LYS H H 8.0260 0.05 1 387 65 65 LYS HA H 3.9370 0.05 1 388 65 65 LYS HB2 H 2.0440 0.05 2 389 65 65 LYS C C 177.4810 0.6 1 390 65 65 LYS CA C 59.7500 0.6 1 391 65 65 LYS CB C 32.3270 0.6 1 392 65 65 LYS N N 118.1230 0.2 1 393 66 66 ALA H H 7.5700 0.05 1 394 66 66 ALA HA H 4.2990 0.05 1 395 66 66 ALA HB H 1.5800 0.05 1 396 66 66 ALA C C 179.9550 0.6 1 397 66 66 ALA CA C 54.5750 0.6 1 398 66 66 ALA CB C 18.2840 0.6 1 399 66 66 ALA N N 119.1100 0.2 1 400 67 67 VAL H H 7.6440 0.05 1 401 67 67 VAL HA H 3.8760 0.05 1 402 67 67 VAL HB H 2.3930 0.05 1 403 67 67 VAL C C 178.0840 0.6 1 404 67 67 VAL CA C 65.6100 0.6 1 405 67 67 VAL CB C 31.8370 0.6 1 406 67 67 VAL N N 117.1250 0.2 1 407 68 68 VAL H H 7.7560 0.05 1 408 68 68 VAL HA H 3.8570 0.05 1 409 68 68 VAL HB H 2.2930 0.05 1 410 68 68 VAL C C 178.1100 0.6 1 411 68 68 VAL CA C 65.4030 0.6 1 412 68 68 VAL CB C 31.6640 0.6 1 413 68 68 VAL N N 117.9120 0.2 1 414 69 69 GLU H H 8.1640 0.05 1 415 69 69 GLU HA H 4.1780 0.05 1 416 69 69 GLU HB2 H 2.1620 0.05 2 417 69 69 GLU C C 177.6830 0.6 1 418 69 69 GLU CA C 58.4890 0.6 1 419 69 69 GLU CB C 29.4680 0.6 1 420 69 69 GLU N N 119.1830 0.2 1 421 70 70 GLN H H 7.7360 0.05 1 422 70 70 GLN HA H 4.4630 0.05 1 423 70 70 GLN HB2 H 2.3460 0.05 2 424 70 70 GLN C C 176.4400 0.6 1 425 70 70 GLN CA C 55.9960 0.6 1 426 70 70 GLN CB C 29.3210 0.6 1 427 70 70 GLN N N 115.8620 0.2 1 428 71 71 GLY H H 7.8800 0.05 1 429 71 71 GLY HA2 H 4.5350 0.05 2 430 71 71 GLY C C 171.8760 0.6 1 431 71 71 GLY CA C 45.7430 0.6 1 432 71 71 GLY N N 108.5380 0.2 1 433 72 72 PRO HA H 4.4800 0.05 1 434 72 72 PRO HB2 H 2.2070 0.05 2 435 72 72 PRO HG2 H 1.7820 0.05 2 436 72 72 PRO C C 176.8730 0.6 1 437 72 72 PRO CA C 63.4450 0.6 1 438 72 72 PRO CB C 32.0680 0.6 1 439 73 73 SER H H 8.1350 0.05 1 440 73 73 SER HA H 4.5610 0.05 1 441 73 73 SER HB2 H 4.0320 0.05 2 442 73 73 SER C C 175.1930 0.6 1 443 73 73 SER CA C 58.9480 0.6 1 444 73 73 SER CB C 63.4180 0.6 1 445 73 73 SER N N 114.2260 0.2 1 446 74 74 PHE H H 8.2030 0.05 1 447 74 74 PHE HA H 4.5510 0.05 1 448 74 74 PHE HB2 H 3.2390 0.05 2 449 74 74 PHE C C 176.4640 0.6 1 450 74 74 PHE CA C 60.0940 0.6 1 451 74 74 PHE CB C 39.1390 0.6 1 452 74 74 PHE N N 121.5240 0.2 1 453 75 75 ALA H H 8.0680 0.05 1 454 75 75 ALA HA H 4.1390 0.05 1 455 75 75 ALA HB H 1.4760 0.05 1 456 75 75 ALA C C 178.4890 0.6 1 457 75 75 ALA CA C 54.5090 0.6 1 458 75 75 ALA CB C 18.5230 0.6 1 459 75 75 ALA N N 120.3670 0.2 1 460 76 76 PHE H H 7.6830 0.05 1 461 76 76 PHE HA H 4.3610 0.05 1 462 76 76 PHE HB2 H 3.1330 0.05 2 463 76 76 PHE C C 175.9730 0.6 1 464 76 76 PHE CA C 59.4380 0.6 1 465 76 76 PHE CB C 39.4010 0.6 1 466 76 76 PHE N N 116.0450 0.2 1 467 77 77 TYR H H 7.7090 0.05 1 468 77 77 TYR HA H 4.3480 0.05 1 469 77 77 TYR HB2 H 3.1380 0.05 2 470 77 77 TYR C C 176.7220 0.6 1 471 77 77 TYR CA C 60.2860 0.6 1 472 77 77 TYR CB C 39.3130 0.6 1 473 77 77 TYR N N 115.8270 0.2 1 474 78 78 VAL H H 7.9020 0.05 1 475 78 78 VAL HA H 3.8340 0.05 1 476 78 78 VAL CA C 68.0060 0.6 1 477 78 78 VAL N N 119.1540 0.2 1 478 79 79 PRO HA H 4.3510 0.05 1 479 79 79 PRO C C 178.6050 0.6 1 480 79 79 PRO CA C 65.4750 0.6 1 481 79 79 PRO CB C 30.9570 0.6 1 482 80 80 LEU H H 7.0270 0.05 1 483 80 80 LEU HA H 4.2470 0.05 1 484 80 80 LEU HB2 H 1.9820 0.05 2 485 80 80 LEU C C 178.8080 0.6 1 486 80 80 LEU CA C 57.6300 0.6 1 487 80 80 LEU CB C 41.8890 0.6 1 488 80 80 LEU N N 117.0930 0.2 1 489 81 81 VAL H H 8.0420 0.05 1 490 81 81 VAL HA H 3.8530 0.05 1 491 81 81 VAL HB H 2.3400 0.05 1 492 81 81 VAL C C 177.9260 0.6 1 493 81 81 VAL CA C 65.9150 0.6 1 494 81 81 VAL CB C 31.7450 0.6 1 495 81 81 VAL N N 119.1490 0.2 1 496 82 82 LEU H H 8.0510 0.05 1 497 82 82 LEU HA H 4.1440 0.05 1 498 82 82 LEU HB2 H 1.8790 0.05 2 499 82 82 LEU C C 178.8110 0.6 1 500 82 82 LEU CA C 57.6330 0.6 1 501 82 82 LEU CB C 41.2620 0.6 1 502 82 82 LEU N N 119.0940 0.2 1 503 83 83 GLU H H 7.9550 0.05 1 504 83 83 GLU HA H 4.1670 0.05 1 505 83 83 GLU HB2 H 2.1140 0.05 2 506 83 83 GLU C C 177.9340 0.6 1 507 83 83 GLU CA C 58.6130 0.6 1 508 83 83 GLU CB C 29.5330 0.6 1 509 83 83 GLU N N 118.4220 0.2 1 510 84 84 HIS H H 7.8920 0.05 1 511 84 84 HIS HA H 4.5010 0.05 1 512 84 84 HIS HB2 H 3.3470 0.05 2 513 84 84 HIS C C 175.9200 0.6 1 514 84 84 HIS CA C 57.6820 0.6 1 515 84 84 HIS CB C 29.6280 0.6 1 516 84 84 HIS N N 116.6500 0.2 1 517 85 85 HIS H H 8.1630 0.05 1 518 85 85 HIS HA H 4.6330 0.05 1 519 85 85 HIS HB2 H 3.1900 0.05 2 520 85 85 HIS C C 175.3300 0.6 1 521 85 85 HIS CA C 57.5350 0.6 1 522 85 85 HIS CB C 29.5320 0.6 1 523 85 85 HIS N N 118.1250 0.2 1 524 86 86 HIS H H 8.2330 0.05 1 525 86 86 HIS HA H 4.5990 0.05 1 526 86 86 HIS HB2 H 3.1950 0.05 2 527 86 86 HIS C C 175.1700 0.6 1 528 86 86 HIS CA C 56.3490 0.6 1 529 86 86 HIS CB C 29.3820 0.6 1 530 86 86 HIS N N 118.2780 0.2 1 531 87 87 HIS H H 8.1370 0.05 1 532 87 87 HIS C C 174.7990 0.6 1 533 87 87 HIS CA C 56.3080 0.6 1 534 87 87 HIS N N 118.1030 0.2 1 stop_ save_