data_17314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Nonphosphorylated Peptide Recognizing Domain ; _BMRB_accession_number 17314 _BMRB_flat_file_name bmr17314.str _Entry_type new _Submission_date 2010-11-22 _Accession_date 2010-11-22 _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 Dai Kun . . 2 Liao Shanhui . . 3 Zhang Jiahai . . 4 Zhang Xuecheng . . 5 Tu Xiaoming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 562 "13C chemical shifts" 388 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a Nonphosphorylated Peptide Recognizing Domain' _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 Dai Kun . . 2 Liao Shanhui . . 3 Zhang Jiahai . . 4 Zhang Xuecheng . . 5 Tu Xiaoming . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nonphosphorylated Peptide Recognizing Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nonphosphorylated Peptide Recognizing Domain' $Protein_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_Protein_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein_Domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MDTSKFWYKPHLSRDQAIAL LKDKDPGAFLIRDSHSFQGA YGLALKVATPPPSAQPWKGD PVEQLVRHFLIETGPKGVKI KGCPSEPYFGSLSALVSQHS ISPISLPCCLRIPSKLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 THR 4 SER 5 LYS 6 PHE 7 TRP 8 TYR 9 LYS 10 PRO 11 HIS 12 LEU 13 SER 14 ARG 15 ASP 16 GLN 17 ALA 18 ILE 19 ALA 20 LEU 21 LEU 22 LYS 23 ASP 24 LYS 25 ASP 26 PRO 27 GLY 28 ALA 29 PHE 30 LEU 31 ILE 32 ARG 33 ASP 34 SER 35 HIS 36 SER 37 PHE 38 GLN 39 GLY 40 ALA 41 TYR 42 GLY 43 LEU 44 ALA 45 LEU 46 LYS 47 VAL 48 ALA 49 THR 50 PRO 51 PRO 52 PRO 53 SER 54 ALA 55 GLN 56 PRO 57 TRP 58 LYS 59 GLY 60 ASP 61 PRO 62 VAL 63 GLU 64 GLN 65 LEU 66 VAL 67 ARG 68 HIS 69 PHE 70 LEU 71 ILE 72 GLU 73 THR 74 GLY 75 PRO 76 LYS 77 GLY 78 VAL 79 LYS 80 ILE 81 LYS 82 GLY 83 CYS 84 PRO 85 SER 86 GLU 87 PRO 88 TYR 89 PHE 90 GLY 91 SER 92 LEU 93 SER 94 ALA 95 LEU 96 VAL 97 SER 98 GLN 99 HIS 100 SER 101 ILE 102 SER 103 PRO 104 ILE 105 SER 106 LEU 107 PRO 108 CYS 109 CYS 110 LEU 111 ARG 112 ILE 113 PRO 114 SER 115 LYS 116 LEU 117 GLU 118 HIS 119 HIS 120 HIS 121 HIS 122 HIS 123 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 16472 "SH2 Domain" 92.68 131 100.00 100.00 5.25e-75 PDB 2KNO "Nmr Solution Structure Of Sh2 Domain Of The Human Tensin Like C1 Domain Containing Phosphatase (Tenc1)" 92.68 131 100.00 100.00 5.25e-75 PDB 2L6K "Solution Structure Of A Nonphosphorylated Peptide Recognizing Domain" 100.00 123 100.00 100.00 5.44e-83 DBJ BAA83027 "KIAA1075 protein [Homo sapiens]" 93.50 1505 98.26 98.26 8.71e-67 DBJ BAG09960 "tensin-like C1 domain-containing phosphatase [synthetic construct]" 93.50 1409 98.26 98.26 5.92e-67 EMBL CAB70815 "hypothetical protein [Homo sapiens]" 93.50 649 99.13 99.13 4.30e-71 EMBL CAH56176 "hypothetical protein [Homo sapiens]" 93.50 1398 98.26 98.26 6.38e-67 GB AAH25818 "Tenc1 protein, partial [Mus musculus]" 93.50 655 97.39 98.26 5.75e-70 GB AAH42190 "Tensin like C1 domain-containing phosphatase [Mus musculus]" 93.50 1400 97.39 98.26 1.81e-67 GB AAH54099 "TENC1 protein, partial [Homo sapiens]" 93.50 949 98.26 98.26 1.87e-68 GB AAI10855 "TENC1 protein, partial [Homo sapiens]" 93.50 1291 99.13 99.13 2.50e-68 GB AAI29829 "TENC1 protein [Homo sapiens]" 93.50 1285 99.13 99.13 2.04e-68 REF NP_056134 "tensin-2 isoform 1 [Homo sapiens]" 93.50 1419 99.13 99.13 2.74e-68 REF NP_705761 "tensin-2 [Mus musculus]" 93.50 1400 97.39 98.26 1.81e-67 REF NP_736610 "tensin-2 isoform 2 [Homo sapiens]" 93.50 1409 99.13 99.13 2.27e-68 REF NP_938072 "tensin-2 isoform 3 [Homo sapiens]" 93.50 1285 99.13 99.13 2.04e-68 REF XP_001102202 "PREDICTED: tensin-like C1 domain-containing phosphatase isoform 3 [Macaca mulatta]" 93.50 1398 97.39 98.26 5.72e-67 SP Q63HR2 "RecName: Full=Tensin-2; AltName: Full=C1 domain-containing phosphatase and tensin homolog; Short=C1-TEN; AltName: Full=Tensin-l" 93.50 1409 99.13 99.13 2.27e-68 SP Q8CGB6 "RecName: Full=Tensin-2; AltName: Full=C1 domain-containing phosphatase and tensin homolog; Short=C1-TEN; AltName: Full=Tensin-l" 93.50 1400 97.39 98.26 1.81e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Protein_Domain Human . 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 $Protein_Domain 'recombinant technology' . Escherichia coli . pET22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein_Domain 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 2 mM 'natural abundance' Arginine 50 mM 'natural abundance' glutamine 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Nonphosphorylated Peptide Recognizing 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 ASP HA H 4.780 1 1 2 2 2 ASP HB2 H 2.683 2 . 3 2 2 ASP HB3 H 2.683 2 . 4 2 2 ASP C C 176.827 1 1 5 2 2 ASP CA C 53.905 1 1 6 2 2 ASP CB C 41.123 1 1 7 3 3 THR H H 8.680 1 1 8 3 3 THR HA H 4.154 1 1 9 3 3 THR HB H 4.561 1 1 10 3 3 THR HG2 H 1.231 1 1 11 3 3 THR C C 175.185 1 1 12 3 3 THR CA C 61.845 1 1 13 3 3 THR CB C 69.278 1 1 14 3 3 THR CG2 C 22.049 1 1 15 3 3 THR N N 115.872 1 1 16 4 4 SER H H 8.147 1 1 17 4 4 SER HA H 3.399 1 1 18 4 4 SER HB2 H 3.130 2 . 19 4 4 SER HB3 H 2.640 2 . 20 4 4 SER C C 175.042 1 1 21 4 4 SER CA C 60.016 1 1 22 4 4 SER CB C 62.662 1 1 23 4 4 SER N N 118.884 1 1 24 5 5 LYS H H 7.787 1 1 25 5 5 LYS HA H 3.926 1 1 26 5 5 LYS HB2 H 1.289 2 . 27 5 5 LYS HB3 H 1.113 2 . 28 5 5 LYS HG2 H 0.917 2 . 29 5 5 LYS HG3 H 0.779 2 . 30 5 5 LYS HD2 H 1.372 2 . 31 5 5 LYS HD3 H 1.372 2 . 32 5 5 LYS HE2 H 2.738 2 . 33 5 5 LYS HE3 H 2.738 2 . 34 5 5 LYS C C 177.250 1 1 35 5 5 LYS CA C 56.781 1 1 36 5 5 LYS CB C 31.272 1 1 37 5 5 LYS CG C 24.052 1 1 38 5 5 LYS CD C 29.302 1 1 39 5 5 LYS N N 120.888 1 1 40 6 6 PHE H H 7.768 1 1 41 6 6 PHE HA H 4.447 1 1 42 6 6 PHE HB2 H 3.135 2 . 43 6 6 PHE HB3 H 2.975 2 . 44 6 6 PHE C C 175.823 1 1 45 6 6 PHE CA C 58.208 1 1 46 6 6 PHE CB C 38.944 1 1 47 6 6 PHE N N 116.657 1 1 48 7 7 TRP H H 6.485 1 1 49 7 7 TRP HA H 4.615 1 1 50 7 7 TRP HB2 H 3.104 2 . 51 7 7 TRP HB3 H 2.357 2 . 52 7 7 TRP C C 174.161 1 1 53 7 7 TRP CA C 55.319 1 1 54 7 7 TRP CB C 32.015 1 1 55 7 7 TRP N N 112.668 1 1 56 8 8 TYR H H 7.989 1 1 57 8 8 TYR HA H 5.472 1 1 58 8 8 TYR HB2 H 2.594 2 . 59 8 8 TYR HB3 H 2.384 2 . 60 8 8 TYR C C 174.067 1 1 61 8 8 TYR CA C 55.218 1 1 62 8 8 TYR CB C 36.288 1 1 63 8 8 TYR N N 123.986 1 1 64 9 9 LYS H H 8.734 1 1 65 9 9 LYS HA H 4.800 1 1 66 9 9 LYS HB2 H 1.636 2 . 67 9 9 LYS HB3 H 1.636 2 . 68 9 9 LYS HG2 H 1.168 2 . 69 9 9 LYS HG3 H 0.739 2 . 70 9 9 LYS HD2 H 1.464 2 . 71 9 9 LYS HD3 H 1.464 2 . 72 9 9 LYS HE2 H 3.316 2 . 73 9 9 LYS HE3 H 3.316 2 . 74 9 9 LYS C C 172.972 1 1 75 9 9 LYS CA C 52.214 1 1 76 10 10 PRO HA H 3.759 1 1 77 10 10 PRO HB2 H 1.316 2 . 78 10 10 PRO HB3 H 2.039 2 . 79 10 10 PRO HG2 H 1.628 2 . 80 10 10 PRO HG3 H 1.628 2 . 81 10 10 PRO C C 178.179 1 1 82 10 10 PRO CA C 64.186 1 1 83 10 10 PRO CB C 31.957 1 1 84 10 10 PRO CG C 26.765 1 1 85 11 11 HIS H H 8.097 1 1 86 11 11 HIS HA H 4.651 1 1 87 11 11 HIS HB2 H 3.217 2 . 88 11 11 HIS HB3 H 3.026 2 . 89 11 11 HIS C C 175.762 1 1 90 11 11 HIS CA C 55.502 1 1 91 11 11 HIS CB C 29.806 1 1 92 11 11 HIS N N 110.157 1 1 93 12 12 LEU H H 7.098 1 1 94 12 12 LEU HA H 4.328 1 1 95 12 12 LEU HB2 H 1.526 2 . 96 12 12 LEU HB3 H 1.526 2 . 97 12 12 LEU HG H 2.300 1 1 98 12 12 LEU HD1 H 0.676 2 . 99 12 12 LEU HD2 H 0.734 2 . 100 12 12 LEU C C 177.224 1 1 101 12 12 LEU CA C 55.078 1 1 102 12 12 LEU CB C 43.240 1 1 103 12 12 LEU CG C 23.791 1 1 104 12 12 LEU N N 120.938 1 1 105 13 13 SER H H 8.834 1 1 106 13 13 SER HA H 4.589 1 1 107 13 13 SER HB2 H 3.935 2 . 108 13 13 SER HB3 H 4.333 2 . 109 13 13 SER C C 174.978 1 1 110 13 13 SER CA C 56.340 1 1 111 13 13 SER CB C 65.855 1 1 112 13 13 SER N N 118.712 1 1 113 14 14 ARG H H 9.233 1 1 114 14 14 ARG HA H 3.610 1 1 115 14 14 ARG HB2 H 1.663 2 . 116 14 14 ARG HB3 H 1.663 2 . 117 14 14 ARG HG2 H 1.204 2 . 118 14 14 ARG HG3 H 1.136 2 . 119 14 14 ARG HD2 H 2.739 2 . 120 14 14 ARG HD3 H 2.739 2 . 121 14 14 ARG C C 178.038 1 1 122 14 14 ARG CA C 60.859 1 1 123 14 14 ARG CB C 30.527 1 1 124 14 14 ARG CG C 27.946 1 1 125 14 14 ARG CD C 42.947 1 1 126 14 14 ARG N N 123.117 1 1 127 15 15 ASP H H 8.383 1 1 128 15 15 ASP HA H 4.349 1 1 129 15 15 ASP HB2 H 2.507 2 . 130 15 15 ASP HB3 H 2.421 2 . 131 15 15 ASP C C 179.879 1 1 132 15 15 ASP CA C 57.469 1 1 133 15 15 ASP CB C 40.342 1 1 134 15 15 ASP N N 115.564 1 1 135 16 16 GLN H H 7.931 1 1 136 16 16 GLN HA H 3.999 1 1 137 16 16 GLN HB2 H 1.855 2 . 138 16 16 GLN HB3 H 1.855 2 . 139 16 16 GLN HG2 H 2.357 2 . 140 16 16 GLN HG3 H 2.357 2 . 141 16 16 GLN C C 178.709 1 1 142 16 16 GLN CA C 58.296 1 1 143 16 16 GLN CB C 29.274 1 1 144 16 16 GLN CG C 34.805 1 1 145 16 16 GLN N N 120.606 1 1 146 17 17 ALA H H 8.280 1 1 147 17 17 ALA HA H 3.911 1 1 148 17 17 ALA HB H 1.372 1 1 149 17 17 ALA C C 178.515 1 1 150 17 17 ALA CA C 55.245 1 1 151 17 17 ALA CB C 17.639 1 1 152 17 17 ALA N N 122.305 1 1 153 18 18 ILE H H 8.037 1 1 154 18 18 ILE HA H 3.402 1 1 155 18 18 ILE HB H 1.884 1 1 156 18 18 ILE HG12 H 1.684 2 . 157 18 18 ILE HG13 H 1.684 2 . 158 18 18 ILE HG2 H 0.911 1 1 159 18 18 ILE HD1 H 0.407 1 1 160 18 18 ILE C C 177.562 1 1 161 18 18 ILE CA C 66.272 1 1 162 18 18 ILE CB C 38.742 1 1 163 18 18 ILE CG2 C 17.376 2 1 164 18 18 ILE N N 116.215 1 1 165 19 19 ALA H H 7.586 1 1 166 19 19 ALA HA H 3.908 1 1 167 19 19 ALA HB H 1.406 1 1 168 19 19 ALA C C 180.308 1 1 169 19 19 ALA CA C 55.213 1 1 170 19 19 ALA CB C 18.168 1 1 171 19 19 ALA N N 119.479 1 1 172 20 20 LEU H H 7.648 1 1 173 20 20 LEU HA H 4.087 1 1 174 20 20 LEU HB2 H 1.684 2 . 175 20 20 LEU HB3 H 1.429 2 . 176 20 20 LEU HG H 1.159 1 1 177 20 20 LEU HD1 H 0.776 2 . 178 20 20 LEU HD2 H 0.776 2 . 179 20 20 LEU C C 178.794 1 1 180 20 20 LEU CA C 56.860 1 1 181 20 20 LEU CB C 42.860 1 1 182 20 20 LEU CG C 25.737 1 1 183 20 20 LEU CD1 C 23.861 2 . 184 20 20 LEU CD2 C 23.861 2 . 185 20 20 LEU N N 116.782 1 1 186 21 21 LEU H H 7.514 1 1 187 21 21 LEU HA H 4.264 1 1 188 21 21 LEU HB2 H 1.642 2 . 189 21 21 LEU HB3 H 1.642 2 . 190 21 21 LEU HD1 H 0.764 2 . 191 21 21 LEU HD2 H 0.570 2 . 192 21 21 LEU CA C 55.281 1 1 193 21 21 LEU CB C 44.483 1 1 194 21 21 LEU N N 117.243 1 1 195 22 22 LYS H H 7.965 1 1 196 22 22 LYS HA H 3.650 1 1 197 22 22 LYS HB2 H 1.780 2 . 198 22 22 LYS HB3 H 1.780 2 . 199 22 22 LYS HG2 H 1.290 2 . 200 22 22 LYS HG3 H 1.290 2 . 201 22 22 LYS HD2 H 1.469 2 . 202 22 22 LYS HD3 H 1.469 2 . 203 22 22 LYS HE2 H 2.943 2 . 204 22 22 LYS HE3 H 2.943 2 . 205 22 22 LYS C C 176.464 1 1 206 22 22 LYS CA C 60.676 1 1 207 22 22 LYS CB C 34.698 1 1 208 22 22 LYS CG C 23.662 1 1 209 22 22 LYS CE C 42.090 2 1 210 22 22 LYS N N 118.351 1 1 211 23 23 ASP H H 8.408 1 1 212 23 23 ASP HA H 4.862 1 1 213 23 23 ASP HB2 H 2.696 2 . 214 23 23 ASP HB3 H 2.586 2 . 215 23 23 ASP C C 176.512 1 1 216 23 23 ASP CA C 53.488 1 1 217 23 23 ASP CB C 40.852 1 1 218 23 23 ASP N N 117.465 1 1 219 24 24 LYS H H 7.390 1 1 220 24 24 LYS HA H 4.380 1 1 221 24 24 LYS HB2 H 1.825 2 . 222 24 24 LYS HB3 H 1.825 2 . 223 24 24 LYS HG2 H 1.469 2 . 224 24 24 LYS HG3 H 1.469 2 . 225 24 24 LYS HD2 H 1.876 2 . 226 24 24 LYS HD3 H 1.876 2 . 227 24 24 LYS HE2 H 2.970 2 . 228 24 24 LYS HE3 H 2.970 2 . 229 24 24 LYS C C 175.493 1 1 230 24 24 LYS CA C 53.639 1 1 231 24 24 LYS CB C 33.012 1 1 232 24 24 LYS N N 118.652 1 1 233 25 25 ASP H H 8.415 1 1 234 25 25 ASP HB2 H 2.602 2 . 235 25 25 ASP HB3 H 2.361 2 . 236 25 25 ASP C C 173.623 1 1 237 25 25 ASP N N 120.351 1 1 238 26 26 PRO HA H 3.865 1 1 239 26 26 PRO HB2 H 2.090 2 . 240 26 26 PRO HB3 H 1.874 2 . 241 26 26 PRO HG2 H 1.703 2 . 242 26 26 PRO HG3 H 1.703 2 . 243 26 26 PRO HD2 H 3.509 2 . 244 26 26 PRO HD3 H 3.509 2 . 245 26 26 PRO C C 176.820 1 1 246 26 26 PRO CA C 63.805 1 1 247 26 26 PRO CB C 31.621 1 1 248 26 26 PRO CG C 28.512 1 1 249 27 27 GLY H H 9.276 1 1 250 27 27 GLY HA2 H 4.492 2 . 251 27 27 GLY HA3 H 3.524 2 . 252 27 27 GLY C C 174.086 1 1 253 27 27 GLY CA C 45.485 1 1 254 27 27 GLY N N 115.065 1 1 255 28 28 ALA H H 7.887 1 1 256 28 28 ALA HA H 4.647 1 1 257 28 28 ALA HB H 1.410 1 1 258 28 28 ALA C C 175.810 1 1 259 28 28 ALA CA C 52.953 1 1 260 28 28 ALA CB C 19.903 1 1 261 28 28 ALA N N 124.813 1 1 262 29 29 PHE H H 8.056 1 1 263 29 29 PHE HA H 5.837 1 1 264 29 29 PHE HB2 H 3.067 2 . 265 29 29 PHE HB3 H 2.917 2 . 266 29 29 PHE C C 172.650 1 1 267 29 29 PHE CA C 55.613 1 1 268 29 29 PHE CB C 43.541 1 1 269 29 29 PHE N N 116.621 1 1 270 30 30 LEU H H 8.805 1 1 271 30 30 LEU HA H 4.801 1 1 272 30 30 LEU HB2 H 1.473 2 . 273 30 30 LEU HB3 H 1.473 2 . 274 30 30 LEU HD1 H 0.846 2 . 275 30 30 LEU HD2 H 0.603 2 . 276 30 30 LEU C C 175.442 1 1 277 30 30 LEU CA C 54.106 1 1 278 30 30 LEU CB C 48.031 1 1 279 30 30 LEU CG C 26.811 1 1 280 30 30 LEU N N 117.140 1 1 281 31 31 ILE H H 9.330 1 1 282 31 31 ILE HA H 5.462 1 1 283 31 31 ILE HB H 2.033 1 1 284 31 31 ILE HG12 H 0.571 2 . 285 31 31 ILE HG13 H 0.571 2 . 286 31 31 ILE HG2 H 1.025 1 1 287 31 31 ILE C C 172.590 1 1 288 31 31 ILE CA C 60.176 1 1 289 31 31 ILE CB C 39.823 1 1 290 31 31 ILE CG2 C 18.864 2 1 291 31 31 ILE CD1 C 13.842 2 1 292 31 31 ILE N N 121.052 1 1 293 32 32 ARG H H 9.237 1 1 294 32 32 ARG HA H 5.168 1 1 295 32 32 ARG HB2 H 1.873 2 . 296 32 32 ARG HB3 H 1.873 2 . 297 32 32 ARG HG2 H 1.616 2 . 298 32 32 ARG HG3 H 1.383 2 . 299 32 32 ARG HD2 H 3.753 2 . 300 32 32 ARG HD3 H 3.753 2 . 301 32 32 ARG C C 174.926 1 1 302 32 32 ARG CA C 52.727 1 1 303 32 32 ARG CB C 34.283 1 1 304 32 32 ARG CG C 26.187 1 1 305 32 32 ARG CD C 43.014 1 1 306 32 32 ARG N N 125.069 1 1 307 33 33 ASP H H 8.883 1 1 308 33 33 ASP HA H 4.947 1 1 309 33 33 ASP HB2 H 2.706 2 . 310 33 33 ASP HB3 H 2.481 2 . 311 33 33 ASP C C 176.031 1 1 312 33 33 ASP CA C 55.403 1 1 313 33 33 ASP CB C 39.399 1 1 314 33 33 ASP N N 124.161 1 1 315 34 34 SER H H 7.864 1 1 316 34 34 SER HA H 4.427 1 1 317 34 34 SER HB2 H 3.631 2 . 318 34 34 SER HB3 H 3.436 2 . 319 34 34 SER C C 175.778 1 1 320 34 34 SER CA C 57.501 1 1 321 34 34 SER CB C 63.859 1 1 322 34 34 SER N N 114.803 1 1 323 35 35 HIS H H 9.897 1 1 324 35 35 HIS HA H 4.620 1 1 325 35 35 HIS HB2 H 3.290 2 . 326 35 35 HIS HB3 H 3.250 2 . 327 35 35 HIS C C 175.804 1 1 328 35 35 HIS CA C 56.534 1 1 329 35 35 HIS CB C 28.798 1 1 330 35 35 HIS N N 126.370 1 1 331 36 36 SER H H 8.672 1 1 332 36 36 SER HA H 4.099 1 1 333 36 36 SER HB2 H 3.490 2 . 334 36 36 SER HB3 H 3.490 2 . 335 36 36 SER C C 173.756 1 1 336 36 36 SER CA C 60.341 1 1 337 36 36 SER CB C 63.753 1 1 338 36 36 SER N N 116.779 1 1 339 37 37 PHE H H 7.688 1 1 340 37 37 PHE HA H 4.549 1 1 341 37 37 PHE HB2 H 3.065 2 . 342 37 37 PHE HB3 H 2.815 2 . 343 37 37 PHE C C 174.417 1 1 344 37 37 PHE CA C 56.456 1 1 345 37 37 PHE CB C 39.559 1 1 346 37 37 PHE N N 120.047 1 1 347 38 38 GLN H H 8.486 1 1 348 38 38 GLN HA H 4.025 1 1 349 38 38 GLN HB2 H 2.714 2 . 350 38 38 GLN HB3 H 1.958 2 . 351 38 38 GLN HG2 H 2.287 2 . 352 38 38 GLN HG3 H 2.287 2 . 353 38 38 GLN C C 177.350 1 1 354 38 38 GLN CA C 57.512 1 1 355 38 38 GLN CB C 28.315 1 1 356 38 38 GLN CG C 33.877 1 1 357 38 38 GLN N N 121.962 1 1 358 39 39 GLY H H 8.861 1 1 359 39 39 GLY HA2 H 4.031 2 . 360 39 39 GLY HA3 H 3.606 2 . 361 39 39 GLY C C 172.680 1 1 362 39 39 GLY CA C 45.616 1 1 363 39 39 GLY N N 114.046 1 1 364 40 40 ALA H H 7.671 1 1 365 40 40 ALA HA H 4.812 1 1 366 40 40 ALA HB H 1.237 1 1 367 40 40 ALA C C 177.022 1 1 368 40 40 ALA CA C 50.861 1 1 369 40 40 ALA CB C 21.120 1 1 370 40 40 ALA N N 121.687 1 1 371 41 41 TYR H H 9.015 1 1 372 41 41 TYR HA H 5.305 1 1 373 41 41 TYR HB2 H 3.310 2 . 374 41 41 TYR HB3 H 2.561 2 . 375 41 41 TYR C C 175.022 1 1 376 41 41 TYR CA C 56.345 1 1 377 41 41 TYR CB C 41.572 1 1 378 41 41 TYR N N 117.123 1 1 379 42 42 GLY H H 9.394 1 1 380 42 42 GLY HA2 H 3.324 2 . 381 42 42 GLY HA3 H 5.031 2 . 382 42 42 GLY C C 171.406 1 1 383 42 42 GLY CA C 44.869 1 1 384 42 42 GLY N N 108.406 1 1 385 43 43 LEU H H 8.984 1 1 386 43 43 LEU HA H 5.215 1 1 387 43 43 LEU HB2 H 1.229 2 . 388 43 43 LEU HB3 H 1.718 2 . 389 43 43 LEU HG H 1.474 1 1 390 43 43 LEU HD1 H 0.619 2 . 391 43 43 LEU HD2 H 0.428 2 . 392 43 43 LEU C C 173.554 1 1 393 43 43 LEU CA C 53.742 1 1 394 43 43 LEU CB C 44.257 1 1 395 43 43 LEU CG C 25.585 1 1 396 43 43 LEU N N 128.132 1 1 397 44 44 ALA H H 9.107 1 1 398 44 44 ALA HA H 5.196 1 1 399 44 44 ALA HB H 1.052 1 1 400 44 44 ALA C C 174.482 1 1 401 44 44 ALA CA C 50.001 1 1 402 44 44 ALA CB C 21.238 1 1 403 44 44 ALA N N 132.376 1 1 404 45 45 LEU H H 8.899 1 1 405 45 45 LEU HA H 5.076 1 1 406 45 45 LEU HB2 H 1.678 2 . 407 45 45 LEU HB3 H 0.964 2 . 408 45 45 LEU HG H 1.325 1 1 409 45 45 LEU HD1 H 0.659 2 . 410 45 45 LEU HD2 H 0.659 2 . 411 45 45 LEU C C 174.386 1 1 412 45 45 LEU CA C 53.038 1 1 413 45 45 LEU CB C 48.607 1 1 414 45 45 LEU N N 123.956 1 1 415 46 46 LYS H H 9.078 1 1 416 46 46 LYS HA H 4.895 1 1 417 46 46 LYS HB2 H 2.130 2 . 418 46 46 LYS HB3 H 1.428 2 . 419 46 46 LYS HG2 H 0.755 2 . 420 46 46 LYS HG3 H 0.755 2 . 421 46 46 LYS HE2 H 3.115 2 . 422 46 46 LYS HE3 H 2.961 2 . 423 46 46 LYS C C 175.139 1 1 424 46 46 LYS CA C 54.362 1 1 425 46 46 LYS CB C 32.692 1 1 426 46 46 LYS N N 128.999 1 1 427 47 47 VAL H H 8.710 1 1 428 47 47 VAL HA H 4.825 1 1 429 47 47 VAL HB H 2.353 1 1 430 47 47 VAL HG1 H 0.845 2 . 431 47 47 VAL HG2 H 0.788 2 . 432 47 47 VAL C C 174.784 1 1 433 47 47 VAL CA C 59.098 1 1 434 47 47 VAL CB C 34.097 1 1 435 47 47 VAL CG1 C 22.776 2 . 436 47 47 VAL CG2 C 18.999 2 . 437 47 47 VAL N N 121.307 1 1 438 48 48 ALA H H 8.586 1 1 439 48 48 ALA HA H 4.328 1 1 440 48 48 ALA HB H 1.368 1 1 441 48 48 ALA C C 177.722 1 1 442 48 48 ALA CA C 52.319 1 1 443 48 48 ALA CB C 20.208 1 1 444 48 48 ALA N N 120.106 1 1 445 49 49 THR H H 7.766 1 1 446 49 49 THR HA H 4.445 1 1 447 49 49 THR HB H 4.018 1 1 448 49 49 THR HG2 H 1.180 1 1 449 49 49 THR C C 171.845 1 1 450 49 49 THR CA C 58.988 1 1 451 49 49 THR CB C 70.179 1 1 452 49 49 THR N N 112.929 1 1 453 50 50 PRO HD2 H 3.720 2 . 454 50 50 PRO HD3 H 3.564 2 . 455 52 52 PRO HA H 4.342 1 1 456 52 52 PRO HB2 H 2.243 2 . 457 52 52 PRO HB3 H 1.863 2 . 458 52 52 PRO HD2 H 3.758 2 . 459 52 52 PRO HD3 H 3.625 2 . 460 52 52 PRO C C 176.777 1 1 461 52 52 PRO CA C 63.432 1 1 462 52 52 PRO CB C 31.835 1 1 463 52 52 PRO CG C 27.823 1 1 464 52 52 PRO CD C 50.362 1 1 465 53 53 SER H H 8.179 1 1 466 53 53 SER HA H 4.412 1 1 467 53 53 SER HB2 H 3.906 2 . 468 53 53 SER HB3 H 3.748 2 . 469 53 53 SER C C 174.178 1 1 470 53 53 SER CA C 57.557 1 1 471 53 53 SER CB C 64.034 1 1 472 53 53 SER N N 114.558 1 1 473 54 54 ALA H H 8.345 1 1 474 54 54 ALA HA H 4.240 1 1 475 54 54 ALA HB H 1.372 1 1 476 54 54 ALA C C 177.516 1 1 477 54 54 ALA CA C 52.901 1 1 478 54 54 ALA CB C 18.999 1 1 479 54 54 ALA N N 125.734 1 1 480 55 55 GLN H H 8.075 1 1 481 55 55 GLN HB2 H 1.805 2 . 482 55 55 GLN HB3 H 1.805 2 . 483 55 55 GLN HG2 H 2.282 2 . 484 55 55 GLN HG3 H 2.282 2 . 485 55 55 GLN C C 173.821 1 1 486 55 55 GLN CB C 28.915 1 1 487 55 55 GLN N N 118.307 1 1 488 56 56 PRO HA H 4.318 1 1 489 56 56 PRO HB2 H 2.220 2 . 490 56 56 PRO HB3 H 1.769 2 . 491 56 56 PRO HD2 H 3.719 2 . 492 56 56 PRO HD3 H 3.556 2 . 493 56 56 PRO C C 176.374 1 1 494 56 56 PRO CA C 63.204 1 1 495 56 56 PRO CB C 32.001 1 1 496 56 56 PRO CG C 27.696 1 1 497 56 56 PRO CD C 50.614 1 1 498 57 57 TRP H H 8.337 1 1 499 57 57 TRP HA H 4.627 1 1 500 57 57 TRP HB2 H 3.179 2 . 501 57 57 TRP HB3 H 3.179 2 . 502 57 57 TRP C C 176.299 1 1 503 57 57 TRP CA C 56.855 1 1 504 57 57 TRP CB C 29.955 1 1 505 57 57 TRP N N 122.615 1 1 506 58 58 LYS H H 8.050 1 1 507 58 58 LYS HA H 4.236 1 1 508 58 58 LYS HB2 H 1.654 2 . 509 58 58 LYS HB3 H 1.438 2 . 510 58 58 LYS HG2 H 1.407 2 . 511 58 58 LYS HG3 H 1.171 2 . 512 58 58 LYS HD2 H 1.487 2 . 513 58 58 LYS HD3 H 1.487 2 . 514 58 58 LYS HE2 H 2.846 2 . 515 58 58 LYS HE3 H 2.846 2 . 516 58 58 LYS C C 175.929 1 1 517 58 58 LYS CA C 55.692 1 1 518 58 58 LYS CB C 32.831 1 1 519 58 58 LYS CG C 24.544 1 1 520 58 58 LYS CD C 29.233 1 1 521 58 58 LYS CE C 42.661 1 1 522 58 58 LYS N N 125.466 1 1 523 59 59 GLY H H 6.910 1 1 524 59 59 GLY HA2 H 3.745 2 . 525 59 59 GLY HA3 H 3.606 2 . 526 59 59 GLY C C 172.908 1 1 527 59 59 GLY CA C 44.255 1 1 528 59 59 GLY N N 107.815 1 1 529 60 60 ASP H H 8.504 1 1 530 60 60 ASP HB2 H 2.715 2 . 531 60 60 ASP HB3 H 2.592 2 . 532 60 60 ASP C C 176.251 1 1 533 60 60 ASP CA C 52.297 1 1 534 60 60 ASP CB C 41.622 1 1 535 60 60 ASP N N 122.534 1 1 536 61 61 PRO HA H 4.254 1 1 537 61 61 PRO HB2 H 2.267 2 . 538 61 61 PRO HB3 H 1.912 2 . 539 61 61 PRO HG2 H 1.990 2 . 540 61 61 PRO HG3 H 1.990 2 . 541 61 61 PRO C C 178.499 1 1 542 61 61 PRO CA C 64.483 1 1 543 61 61 PRO CB C 32.394 1 1 544 61 61 PRO CG C 27.503 1 1 545 61 61 PRO CD C 50.844 1 1 546 62 62 VAL H H 8.279 1 1 547 62 62 VAL HA H 3.832 1 1 548 62 62 VAL HB H 2.089 1 1 549 62 62 VAL HG1 H 0.915 2 . 550 62 62 VAL HG2 H 0.888 2 . 551 62 62 VAL C C 177.379 1 1 552 62 62 VAL CA C 64.286 1 1 553 62 62 VAL CB C 31.652 1 1 554 62 62 VAL CG1 C 21.741 2 . 555 62 62 VAL CG2 C 21.741 2 . 556 62 62 VAL N N 118.367 1 1 557 63 63 GLU H H 8.059 1 1 558 63 63 GLU HA H 4.013 1 1 559 63 63 GLU HB2 H 2.170 2 . 560 63 63 GLU HB3 H 2.170 2 . 561 63 63 GLU HG2 H 2.380 2 . 562 63 63 GLU HG3 H 2.380 2 . 563 63 63 GLU C C 177.404 1 1 564 63 63 GLU CA C 58.016 1 1 565 63 63 GLU CB C 29.905 1 1 566 63 63 GLU CG C 37.067 1 1 567 63 63 GLU N N 120.162 1 1 568 64 64 GLN H H 7.522 1 1 569 64 64 GLN HB2 H 1.462 2 . 570 64 64 GLN HB3 H 1.462 2 . 571 64 64 GLN C C 175.703 1 1 572 64 64 GLN CA C 56.212 1 1 573 64 64 GLN CB C 28.853 1 1 574 64 64 GLN CG C 33.824 1 1 575 64 64 GLN N N 115.772 1 1 576 65 65 LEU H H 7.646 1 1 577 65 65 LEU HA H 4.097 1 1 578 65 65 LEU HB2 H 1.736 2 . 579 65 65 LEU HB3 H 1.736 2 . 580 65 65 LEU HD1 H 0.885 2 . 581 65 65 LEU HD2 H 0.595 2 . 582 65 65 LEU C C 174.878 1 1 583 65 65 LEU CA C 54.892 1 1 584 65 65 LEU CB C 41.480 1 1 585 65 65 LEU CG C 25.079 1 1 586 65 65 LEU CD1 C 22.836 2 . 587 65 65 LEU CD2 C 22.836 2 . 588 65 65 LEU N N 116.836 1 1 589 66 66 VAL H H 7.308 1 1 590 66 66 VAL HA H 4.620 1 1 591 66 66 VAL HB H 1.982 1 1 592 66 66 VAL HG1 H 0.401 2 . 593 66 66 VAL HG2 H 0.741 2 . 594 66 66 VAL C C 174.859 1 1 595 66 66 VAL CA C 61.032 1 1 596 66 66 VAL CB C 32.203 1 1 597 66 66 VAL CG1 C 21.840 2 . 598 66 66 VAL CG2 C 21.840 2 . 599 66 66 VAL N N 118.396 1 1 600 67 67 ARG H H 9.121 1 1 601 67 67 ARG HA H 4.430 1 1 602 67 67 ARG HB2 H 1.525 2 . 603 67 67 ARG HB3 H 1.525 2 . 604 67 67 ARG HD2 H 3.079 2 . 605 67 67 ARG HD3 H 3.079 2 . 606 67 67 ARG C C 174.085 1 1 607 67 67 ARG CA C 52.819 1 1 608 67 67 ARG CB C 32.419 1 1 609 67 67 ARG CG C 26.980 1 1 610 67 67 ARG CD C 42.066 1 1 611 67 67 ARG N N 126.347 1 1 612 68 68 HIS H H 8.083 1 1 613 68 68 HIS HA H 5.407 1 1 614 68 68 HIS HB2 H 2.992 2 . 615 68 68 HIS HB3 H 2.612 2 . 616 68 68 HIS C C 175.307 1 1 617 68 68 HIS CA C 55.523 1 1 618 68 68 HIS CB C 33.383 1 1 619 68 68 HIS N N 118.539 1 1 620 69 69 PHE H H 9.535 1 1 621 69 69 PHE HA H 4.688 1 1 622 69 69 PHE HB2 H 3.109 2 . 623 69 69 PHE HB3 H 2.560 2 . 624 69 69 PHE C C 174.580 1 1 625 69 69 PHE CA C 56.124 1 1 626 69 69 PHE CB C 42.709 1 1 627 69 69 PHE N N 121.684 1 1 628 70 70 LEU H H 9.553 1 1 629 70 70 LEU HA H 5.216 1 1 630 70 70 LEU HB2 H 1.499 2 . 631 70 70 LEU HB3 H 1.499 2 . 632 70 70 LEU HD1 H 0.678 2 . 633 70 70 LEU HD2 H 0.826 2 . 634 70 70 LEU C C 175.137 1 1 635 70 70 LEU CA C 53.854 1 1 636 70 70 LEU CB C 45.454 1 1 637 70 70 LEU CG C 27.808 1 1 638 70 70 LEU CD1 C 24.717 2 . 639 70 70 LEU CD2 C 24.717 2 . 640 70 70 LEU N N 127.226 1 1 641 71 71 ILE H H 9.325 1 1 642 71 71 ILE HA H 4.662 1 1 643 71 71 ILE HB H 1.902 1 1 644 71 71 ILE HG2 H 0.758 1 1 645 71 71 ILE HD1 H 0.589 1 1 646 71 71 ILE C C 175.319 1 1 647 71 71 ILE CA C 59.844 1 1 648 71 71 ILE CB C 40.001 1 1 649 71 71 ILE CG2 C 18.839 1 1 650 71 71 ILE CD1 C 14.988 1 1 651 71 71 ILE N N 123.943 1 1 652 72 72 GLU H H 8.823 1 1 653 72 72 GLU HA H 4.848 1 1 654 72 72 GLU HB2 H 2.114 2 . 655 72 72 GLU HB3 H 2.041 2 . 656 72 72 GLU HG2 H 3.732 2 . 657 72 72 GLU HG3 H 3.732 2 . 658 72 72 GLU C C 175.260 1 1 659 72 72 GLU CA C 54.566 1 1 660 72 72 GLU CB C 33.296 1 1 661 72 72 GLU CG C 37.101 1 1 662 72 72 GLU N N 124.939 1 1 663 73 73 THR H H 8.489 1 1 664 73 73 THR HA H 5.225 1 1 665 73 73 THR HB H 4.113 1 1 666 73 73 THR HG2 H 1.269 1 1 667 73 73 THR C C 174.161 1 1 668 73 73 THR CA C 60.458 1 1 669 73 73 THR CB C 71.196 1 1 670 73 73 THR CG2 C 21.714 1 1 671 73 73 THR N N 113.720 1 1 672 74 74 GLY H H 8.464 1 1 673 74 74 GLY HA2 H 3.699 2 . 674 74 74 GLY HA3 H 3.567 2 . 675 74 74 GLY C C 172.542 1 1 676 74 74 GLY CA C 45.456 1 1 677 74 74 GLY N N 113.121 1 1 678 75 75 PRO HA H 4.154 1 1 679 75 75 PRO HB2 H 2.282 2 . 680 75 75 PRO HB3 H 1.971 2 . 681 75 75 PRO HG2 H 1.797 2 . 682 75 75 PRO HG3 H 1.797 2 . 683 75 75 PRO C C 178.240 1 1 684 75 75 PRO CA C 64.660 1 1 685 75 75 PRO CD C 49.729 1 1 686 76 76 LYS H H 8.362 1 1 687 76 76 LYS HA H 3.926 1 1 688 76 76 LYS HB2 H 0.882 2 . 689 76 76 LYS HB3 H 0.681 2 . 690 76 76 LYS HG2 H 1.232 2 . 691 76 76 LYS HG3 H 0.944 2 . 692 76 76 LYS HE2 H 2.688 2 . 693 76 76 LYS HE3 H 2.688 2 . 694 76 76 LYS C C 175.281 1 1 695 76 76 LYS CA C 56.435 1 1 696 76 76 LYS CB C 31.320 1 1 697 76 76 LYS CG C 29.696 1 1 698 76 76 LYS CD C 25.554 1 1 699 76 76 LYS CE C 42.010 1 1 700 76 76 LYS N N 114.707 1 1 701 77 77 GLY H H 7.772 1 1 702 77 77 GLY HA2 H 4.878 2 . 703 77 77 GLY HA3 H 3.764 2 . 704 77 77 GLY C C 172.830 1 1 705 77 77 GLY CA C 43.912 1 1 706 77 77 GLY N N 106.771 1 1 707 78 78 VAL H H 9.345 1 1 708 78 78 VAL HA H 5.598 1 1 709 78 78 VAL HB H 1.829 1 1 710 78 78 VAL HG1 H 0.739 2 . 711 78 78 VAL HG2 H 0.935 2 . 712 78 78 VAL C C 175.784 1 1 713 78 78 VAL CA C 58.765 1 1 714 78 78 VAL CB C 33.978 1 1 715 78 78 VAL CG1 C 20.532 2 . 716 78 78 VAL CG2 C 22.561 2 . 717 78 78 VAL N N 116.675 1 1 718 79 79 LYS H H 8.460 1 1 719 79 79 LYS HA H 4.809 1 1 720 79 79 LYS HB2 H 1.095 2 . 721 79 79 LYS HB3 H 0.825 2 . 722 79 79 LYS HE2 H 2.645 2 . 723 79 79 LYS HE3 H 2.645 2 . 724 79 79 LYS C C 175.820 1 1 725 79 79 LYS CA C 55.251 1 1 726 79 79 LYS CB C 37.556 1 1 727 79 79 LYS CG C 14.510 1 1 728 79 79 LYS CD C 22.780 1 1 729 79 79 LYS N N 121.653 1 1 730 80 80 ILE H H 9.154 1 1 731 80 80 ILE HA H 4.113 1 1 732 80 80 ILE HB H 1.389 1 1 733 80 80 ILE HG12 H 0.619 2 . 734 80 80 ILE HG13 H 0.619 2 . 735 80 80 ILE HG2 H 0.791 1 1 736 80 80 ILE HD1 H 0.002 1 1 737 80 80 ILE C C 174.759 1 1 738 80 80 ILE CA C 62.696 1 1 739 80 80 ILE CB C 37.531 1 1 740 80 80 ILE CG1 C 28.521 1 1 741 80 80 ILE CG2 C 16.683 1 1 742 80 80 ILE N N 127.910 1 1 743 81 81 LYS H H 8.989 1 1 744 81 81 LYS HA H 4.047 1 1 745 81 81 LYS HB2 H 1.868 2 . 746 81 81 LYS HB3 H 1.566 2 . 747 81 81 LYS HD2 H 1.451 2 . 748 81 81 LYS HD3 H 1.286 2 . 749 81 81 LYS HE2 H 2.825 2 . 750 81 81 LYS HE3 H 2.825 2 . 751 81 81 LYS C C 177.895 1 1 752 81 81 LYS CA C 57.459 1 1 753 81 81 LYS CB C 34.403 1 1 754 81 81 LYS CD C 25.460 1 1 755 81 81 LYS N N 131.272 1 1 756 82 82 GLY H H 8.784 1 1 757 82 82 GLY HA2 H 4.338 2 . 758 82 82 GLY HA3 H 3.652 2 . 759 82 82 GLY C C 173.673 1 1 760 82 82 GLY CA C 45.751 1 1 761 82 82 GLY N N 112.109 1 1 762 83 83 CYS H H 7.598 1 1 763 83 83 CYS HA H 4.993 1 1 764 83 83 CYS HB2 H 2.952 2 . 765 83 83 CYS HB3 H 2.514 2 . 766 83 83 CYS C C 174.862 1 1 767 83 83 CYS CA C 56.414 1 1 768 83 83 CYS CB C 30.546 1 1 769 83 83 CYS N N 120.537 1 1 770 85 85 SER H H 8.445 1 1 771 85 85 SER HA H 4.193 1 1 772 85 85 SER HB2 H 3.732 2 . 773 85 85 SER HB3 H 3.732 2 . 774 85 85 SER CA C 59.046 1 1 775 85 85 SER CB C 62.379 1 1 776 86 86 GLU H H 7.197 1 1 777 86 86 GLU HA H 4.824 1 1 778 86 86 GLU HB2 H 1.823 2 . 779 86 86 GLU HB3 H 1.823 2 . 780 86 86 GLU HG2 H 2.378 2 . 781 86 86 GLU HG3 H 2.378 2 . 782 86 86 GLU CA C 54.286 1 1 783 86 86 GLU CB C 28.892 1 1 784 86 86 GLU N N 123.226 1 1 785 87 87 PRO HA H 4.399 1 1 786 87 87 PRO HB2 H 1.876 2 . 787 87 87 PRO HB3 H 1.345 2 . 788 87 87 PRO HG2 H 1.647 2 . 789 87 87 PRO HG3 H 1.245 2 . 790 87 87 PRO C C 175.144 1 1 791 87 87 PRO CA C 60.920 1 1 792 87 87 PRO CB C 32.300 1 1 793 87 87 PRO CG C 26.367 1 1 794 88 88 TYR H H 7.880 1 1 795 88 88 TYR HA H 4.513 1 1 796 88 88 TYR HB2 H 2.657 2 . 797 88 88 TYR HB3 H 2.484 2 . 798 88 88 TYR C C 176.978 1 1 799 88 88 TYR CA C 58.747 1 1 800 88 88 TYR CB C 39.924 1 1 801 88 88 TYR N N 113.856 1 1 802 89 89 PHE H H 9.593 1 1 803 89 89 PHE HA H 4.800 1 1 804 89 89 PHE HB2 H 3.181 2 . 805 89 89 PHE HB3 H 2.765 2 . 806 89 89 PHE C C 176.667 1 1 807 89 89 PHE CA C 56.865 1 1 808 89 89 PHE CB C 43.670 1 1 809 89 89 PHE N N 119.096 1 1 810 90 90 GLY H H 9.360 1 1 811 90 90 GLY HA2 H 3.860 2 . 812 90 90 GLY HA3 H 4.163 2 . 813 90 90 GLY C C 173.708 1 1 814 90 90 GLY CA C 46.549 1 1 815 90 90 GLY N N 105.966 1 1 816 91 91 SER H H 7.357 1 1 817 91 91 SER HA H 4.640 1 1 818 91 91 SER HB2 H 4.198 2 . 819 91 91 SER HB3 H 4.198 2 . 820 91 91 SER C C 174.211 1 1 821 91 91 SER CA C 56.157 1 1 822 91 91 SER CB C 66.068 1 1 823 91 91 SER N N 107.592 1 1 824 92 92 LEU H H 9.335 1 1 825 92 92 LEU HA H 3.835 1 1 826 92 92 LEU HB2 H 1.631 2 . 827 92 92 LEU HB3 H 1.335 2 . 828 92 92 LEU HD1 H 0.251 2 . 829 92 92 LEU HD2 H 0.051 2 . 830 92 92 LEU C C 178.360 1 1 831 92 92 LEU CA C 57.672 1 1 832 92 92 LEU CB C 42.097 1 1 833 92 92 LEU CG C 26.797 1 1 834 92 92 LEU CD1 C 23.658 2 . 835 92 92 LEU CD2 C 23.658 2 . 836 92 92 LEU N N 122.279 1 1 837 93 93 SER H H 8.716 1 1 838 93 93 SER HA H 4.823 1 1 839 93 93 SER HB2 H 4.047 2 . 840 93 93 SER HB3 H 3.979 2 . 841 93 93 SER C C 176.381 1 1 842 93 93 SER CB C 62.314 1 1 843 93 93 SER N N 113.882 1 1 844 94 94 ALA H H 7.969 1 1 845 94 94 ALA HA H 4.112 1 1 846 94 94 ALA HB H 1.616 1 1 847 94 94 ALA C C 178.942 1 1 848 94 94 ALA CA C 54.956 1 1 849 94 94 ALA CB C 18.677 1 1 850 94 94 ALA N N 125.373 1 1 851 95 95 LEU H H 7.333 1 1 852 95 95 LEU HB2 H 1.840 2 . 853 95 95 LEU HB3 H 1.323 2 . 854 95 95 LEU HG H 2.379 1 1 855 95 95 LEU HD1 H 0.104 2 . 856 95 95 LEU HD2 H 0.770 2 . 857 95 95 LEU C C 180.484 1 1 858 95 95 LEU CA C 58.724 1 1 859 95 95 LEU CB C 41.983 1 1 860 95 95 LEU N N 121.699 1 1 861 96 96 VAL H H 8.376 1 1 862 96 96 VAL HA H 5.573 1 1 863 96 96 VAL HB H 2.700 1 1 864 96 96 VAL HG1 H 1.432 2 . 865 96 96 VAL HG2 H 1.432 2 . 866 96 96 VAL C C 176.945 1 1 867 96 96 VAL CA C 66.322 1 1 868 96 96 VAL CB C 31.596 1 1 869 96 96 VAL CG1 C 21.785 2 . 870 96 96 VAL CG2 C 21.785 2 . 871 96 96 VAL N N 124.503 1 1 872 97 97 SER H H 8.265 1 1 873 97 97 SER HB2 H 3.839 2 . 874 97 97 SER HB3 H 3.839 2 . 875 97 97 SER C C 179.142 1 1 876 97 97 SER CB C 62.230 1 1 877 97 97 SER N N 114.368 1 1 878 98 98 GLN H H 7.966 1 1 879 98 98 GLN HA H 4.040 1 1 880 98 98 GLN HB2 H 1.592 2 . 881 98 98 GLN HB3 H 2.111 2 . 882 98 98 GLN HG2 H 2.540 2 . 883 98 98 GLN HG3 H 2.540 2 . 884 98 98 GLN C C 178.729 1 1 885 98 98 GLN CA C 58.620 1 1 886 98 98 GLN CB C 28.424 1 1 887 98 98 GLN N N 119.839 1 1 888 99 99 HIS H H 9.617 1 1 889 99 99 HIS HA H 4.830 1 1 890 99 99 HIS HB2 H 3.119 2 . 891 99 99 HIS HB3 H 2.650 2 . 892 100 100 SER H H 7.664 1 1 893 100 100 SER HA H 4.933 1 1 894 100 100 SER HB2 H 4.005 2 . 895 100 100 SER HB3 H 3.659 2 . 896 100 100 SER C C 173.490 1 1 897 100 100 SER CA C 59.579 1 1 898 100 100 SER CB C 63.772 1 1 899 100 100 SER N N 116.671 1 1 900 101 101 ILE H H 7.060 1 1 901 101 101 ILE HA H 4.174 1 1 902 101 101 ILE HB H 1.829 1 1 903 101 101 ILE HG12 H 1.028 2 . 904 101 101 ILE HG13 H 1.493 2 . 905 101 101 ILE HG2 H 0.835 1 1 906 101 101 ILE HD1 H 0.781 1 1 907 101 101 ILE C C 175.742 1 1 908 101 101 ILE CA C 62.251 1 1 909 101 101 ILE CB C 39.943 1 1 910 101 101 ILE CG1 C 27.464 2 1 911 101 101 ILE CG2 C 27.464 2 1 912 101 101 ILE N N 120.157 1 1 913 102 102 SER H H 8.063 1 1 914 102 102 SER HA H 4.766 1 1 915 102 102 SER HB2 H 3.600 2 . 916 102 102 SER HB3 H 3.600 2 . 917 102 102 SER C C 171.815 1 1 918 102 102 SER CA C 54.024 1 1 919 102 102 SER CB C 65.319 1 1 920 102 102 SER N N 116.898 1 1 921 103 103 PRO HA H 4.117 1 1 922 103 103 PRO HB2 H 1.817 2 . 923 103 103 PRO HB3 H 1.560 2 . 924 103 103 PRO C C 177.649 1 1 925 103 103 PRO CA C 64.705 1 1 926 103 103 PRO CB C 31.507 1 1 927 103 103 PRO CG C 27.998 1 1 928 104 104 ILE H H 8.027 1 1 929 104 104 ILE HA H 3.624 1 1 930 104 104 ILE HB H 3.079 1 1 931 104 104 ILE HG12 H 1.118 2 . 932 104 104 ILE HG13 H 1.118 2 . 933 104 104 ILE HG2 H 0.731 1 1 934 104 104 ILE HD1 H 0.434 1 1 935 104 104 ILE C C 175.125 1 1 936 104 104 ILE CA C 64.811 1 1 937 104 104 ILE CB C 33.865 1 1 938 104 104 ILE N N 114.920 1 1 939 105 105 SER H H 8.379 1 1 940 105 105 SER HA H 4.429 1 1 941 105 105 SER HB2 H 3.973 2 . 942 105 105 SER HB3 H 3.973 2 . 943 105 105 SER C C 174.791 1 1 944 105 105 SER CA C 60.009 1 1 945 105 105 SER CB C 65.043 1 1 946 105 105 SER N N 121.271 1 1 947 106 106 LEU H H 8.211 1 1 948 106 106 LEU HA H 4.827 1 1 949 106 106 LEU HB2 H 1.931 2 . 950 106 106 LEU HB3 H 1.931 2 . 951 106 106 LEU HG H 2.241 1 1 952 106 106 LEU HD1 H 0.278 2 . 953 106 106 LEU HD2 H 0.956 2 . 954 106 106 LEU CA C 52.950 1 1 955 106 106 LEU N N 123.099 1 1 956 107 107 PRO HA H 4.329 1 1 957 107 107 PRO HB2 H 2.391 2 . 958 107 107 PRO HB3 H 1.950 2 . 959 107 107 PRO HG2 H 2.136 2 . 960 107 107 PRO HG3 H 2.136 2 . 961 107 107 PRO HD2 H 3.806 2 . 962 107 107 PRO HD3 H 3.806 2 . 963 107 107 PRO C C 175.447 1 1 964 107 107 PRO CA C 63.469 1 1 965 107 107 PRO CB C 32.100 1 1 966 107 107 PRO CG C 28.513 1 1 967 108 108 CYS H H 7.077 1 1 968 108 108 CYS HA H 3.609 1 1 969 108 108 CYS HB2 H 3.303 2 . 970 108 108 CYS HB3 H 2.986 2 . 971 108 108 CYS C C 171.594 1 1 972 108 108 CYS CA C 54.385 1 1 973 108 108 CYS CB C 30.321 1 1 974 108 108 CYS N N 108.869 1 1 975 109 109 CYS H H 8.389 1 1 976 109 109 CYS HA H 4.028 1 1 977 109 109 CYS HB2 H 2.686 2 . 978 109 109 CYS HB3 H 2.511 2 . 979 109 109 CYS C C 175.107 1 1 980 109 109 CYS CA C 60.452 1 1 981 109 109 CYS CB C 27.991 1 1 982 109 109 CYS N N 121.923 1 1 983 110 110 LEU H H 7.486 1 1 984 110 110 LEU HA H 119.411 1 1 985 110 110 LEU HB2 H 0.641 2 . 986 110 110 LEU HB3 H 0.460 2 . 987 110 110 LEU HD1 H 0.025 2 . 988 110 110 LEU HD2 H 0.025 2 . 989 110 110 LEU C C 176.311 1 1 990 110 110 LEU CA C 53.964 1 1 991 110 110 LEU CB C 39.772 1 1 992 110 110 LEU CG C 24.844 1 1 993 110 110 LEU CD1 C 22.211 2 . 994 110 110 LEU CD2 C 22.211 2 . 995 110 110 LEU N N 119.411 1 1 996 111 111 ARG H H 8.336 1 1 997 111 111 ARG HA H 4.370 1 1 998 111 111 ARG HB2 H 1.509 2 . 999 111 111 ARG HB3 H 1.509 2 . 1000 111 111 ARG HG2 H 1.340 2 . 1001 111 111 ARG HG3 H 1.885 2 . 1002 111 111 ARG HD2 H 3.151 2 . 1003 111 111 ARG HD3 H 3.151 2 . 1004 111 111 ARG C C 174.637 1 1 1005 111 111 ARG CA C 54.621 1 1 1006 111 111 ARG CB C 31.111 1 1 1007 111 111 ARG CG C 27.942 1 1 1008 111 111 ARG CD C 43.142 1 1 1009 111 111 ARG N N 123.294 1 1 1010 112 112 ILE H H 8.704 1 1 1011 112 112 ILE HG12 H 1.059 2 . 1012 112 112 ILE HG13 H 1.059 2 . 1013 112 112 ILE HG2 H 0.767 1 1 1014 112 112 ILE HD1 H -0.001 1 1 1015 112 112 ILE CA C 58.718 1 1 1016 112 112 ILE CB C 38.090 1 1 1017 112 112 ILE N N 127.201 1 1 1018 113 113 PRO HA H 4.434 1 1 1019 113 113 PRO HB2 H 1.777 2 . 1020 113 113 PRO HB3 H 1.777 2 . 1021 113 113 PRO HD2 H 2.241 2 . 1022 113 113 PRO HD3 H 2.241 2 . 1023 113 113 PRO C C 175.765 1 1 1024 113 113 PRO CA C 62.877 1 1 1025 113 113 PRO CB C 32.084 1 1 1026 114 114 SER H H 8.375 1 1 1027 114 114 SER HA H 4.322 1 1 1028 114 114 SER HB2 H 3.849 2 . 1029 114 114 SER HB3 H 3.734 2 . 1030 114 114 SER C C 174.239 1 1 1031 114 114 SER CA C 57.757 1 1 1032 114 114 SER CB C 64.412 1 1 1033 114 114 SER N N 115.033 1 1 1034 115 115 LYS H H 8.083 1 1 1035 115 115 LYS HA H 4.099 1 1 1036 115 115 LYS HB2 H 1.649 2 . 1037 115 115 LYS HB3 H 1.597 2 . 1038 115 115 LYS HG2 H 1.247 2 . 1039 115 115 LYS HG3 H 1.247 2 . 1040 115 115 LYS HE2 H 2.873 2 . 1041 115 115 LYS HE3 H 2.873 2 . 1042 115 115 LYS C C 175.909 1 1 1043 115 115 LYS CA C 56.121 1 1 1044 115 115 LYS CB C 33.267 1 1 1045 115 115 LYS CG C 24.312 1 1 1046 115 115 LYS CD C 29.306 1 1 1047 115 115 LYS N N 121.692 1 1 stop_ save_