data_17328 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; magnesium bound CIB1 ; _BMRB_accession_number 17328 _BMRB_flat_file_name bmr17328.str _Entry_type original _Submission_date 2010-11-30 _Accession_date 2010-11-30 _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 Huang Hao . . 2 Vogel Hans J. . 3 Ishida Hiroaki . . 4 Yamniuk Aaron P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 515 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-13 update BMRB 'update entry citation' 2011-03-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17329 'calcium bound CIB1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structures of Ca2+-CIB1 and Mg2+-CIB1 and Their Interactions with the Platelet Integrin {alpha}IIb Cytoplasmic Domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21388953 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Hao . . 2 Ishida Hiroaki . . 3 Yamniuk Aaron P. . 4 Vogel Hans J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17181 _Page_last 17192 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CIB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CIB1 $CIB1 'MAGNESIUM ION_1' $MG 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_CIB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CIB1 _Molecular_mass 17254.592 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MGHHHHHHHHHHSSGHIDDD DKHMGGSGSRLSKELLAEYQ DLTFLTKQEILLAHRRFCEL LPQEQRSVESSLRAQVPFEQ ILSLPELKANPFKERICRVF STSPAKDSLSFEDFLDLLSV FSDTATPDIKSHYAFRIFDF DDDGTLNREDLSRLVNCLTG EGEDTRLSASEMKQLIDNIL EESDIDRDGTINLSEFQHVI SRSPDFASSFKIVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -22 MET 2 -21 GLY 3 -20 HIS 4 -19 HIS 5 -18 HIS 6 -17 HIS 7 -16 HIS 8 -15 HIS 9 -14 HIS 10 -13 HIS 11 -12 HIS 12 -11 HIS 13 -10 SER 14 -9 SER 15 -8 GLY 16 -7 HIS 17 -6 ILE 18 -5 ASP 19 -4 ASP 20 -3 ASP 21 -2 ASP 22 -1 LYS 23 0 HIS 24 1 MET 25 2 GLY 26 3 GLY 27 4 SER 28 5 GLY 29 6 SER 30 7 ARG 31 8 LEU 32 9 SER 33 10 LYS 34 11 GLU 35 12 LEU 36 13 LEU 37 14 ALA 38 15 GLU 39 16 TYR 40 17 GLN 41 18 ASP 42 19 LEU 43 20 THR 44 21 PHE 45 22 LEU 46 23 THR 47 24 LYS 48 25 GLN 49 26 GLU 50 27 ILE 51 28 LEU 52 29 LEU 53 30 ALA 54 31 HIS 55 32 ARG 56 33 ARG 57 34 PHE 58 35 CYS 59 36 GLU 60 37 LEU 61 38 LEU 62 39 PRO 63 40 GLN 64 41 GLU 65 42 GLN 66 43 ARG 67 44 SER 68 45 VAL 69 46 GLU 70 47 SER 71 48 SER 72 49 LEU 73 50 ARG 74 51 ALA 75 52 GLN 76 53 VAL 77 54 PRO 78 55 PHE 79 56 GLU 80 57 GLN 81 58 ILE 82 59 LEU 83 60 SER 84 61 LEU 85 62 PRO 86 63 GLU 87 64 LEU 88 65 LYS 89 66 ALA 90 67 ASN 91 68 PRO 92 69 PHE 93 70 LYS 94 71 GLU 95 72 ARG 96 73 ILE 97 74 CYS 98 75 ARG 99 76 VAL 100 77 PHE 101 78 SER 102 79 THR 103 80 SER 104 81 PRO 105 82 ALA 106 83 LYS 107 84 ASP 108 85 SER 109 86 LEU 110 87 SER 111 88 PHE 112 89 GLU 113 90 ASP 114 91 PHE 115 92 LEU 116 93 ASP 117 94 LEU 118 95 LEU 119 96 SER 120 97 VAL 121 98 PHE 122 99 SER 123 100 ASP 124 101 THR 125 102 ALA 126 103 THR 127 104 PRO 128 105 ASP 129 106 ILE 130 107 LYS 131 108 SER 132 109 HIS 133 110 TYR 134 111 ALA 135 112 PHE 136 113 ARG 137 114 ILE 138 115 PHE 139 116 ASP 140 117 PHE 141 118 ASP 142 119 ASP 143 120 ASP 144 121 GLY 145 122 THR 146 123 LEU 147 124 ASN 148 125 ARG 149 126 GLU 150 127 ASP 151 128 LEU 152 129 SER 153 130 ARG 154 131 LEU 155 132 VAL 156 133 ASN 157 134 CYS 158 135 LEU 159 136 THR 160 137 GLY 161 138 GLU 162 139 GLY 163 140 GLU 164 141 ASP 165 142 THR 166 143 ARG 167 144 LEU 168 145 SER 169 146 ALA 170 147 SER 171 148 GLU 172 149 MET 173 150 LYS 174 151 GLN 175 152 LEU 176 153 ILE 177 154 ASP 178 155 ASN 179 156 ILE 180 157 LEU 181 158 GLU 182 159 GLU 183 160 SER 184 161 ASP 185 162 ILE 186 163 ASP 187 164 ARG 188 165 ASP 189 166 GLY 190 167 THR 191 168 ILE 192 169 ASN 193 170 LEU 194 171 SER 195 172 GLU 196 173 PHE 197 174 GLN 198 175 HIS 199 176 VAL 200 177 ILE 201 178 SER 202 179 ARG 203 180 SER 204 181 PRO 205 182 ASP 206 183 PHE 207 184 ALA 208 185 SER 209 186 SER 210 187 PHE 211 188 LYS 212 189 ILE 213 190 VAL 214 191 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17329 CIB1 100.00 214 100.00 100.00 1.46e-151 BMRB 18099 CIB1 100.00 214 100.00 100.00 1.46e-151 PDB 1DGU "Homology-Based Model Of Calcium-Saturated Cib (Calcium-And Integrin-Binding Protein)" 85.51 183 100.00 100.00 3.47e-126 PDB 1DGV "Homology-Based Model Of Apo Cib (Calcium-And Integrin- Binding Protein)" 85.51 183 100.00 100.00 3.47e-126 PDB 1XO5 "Crystal Structure Of Cib1, An Ef-Hand, Integrin And Kinase- Binding Protein" 85.51 183 100.00 100.00 3.47e-126 PDB 1Y1A "Crystal Structure Of Calcium And Integrin Binding Protein" 85.51 183 100.00 100.00 3.47e-126 PDB 2L4H "The Solution Structure Of Calcium Bound Cib1" 100.00 214 100.00 100.00 1.46e-151 PDB 2L4I "The Solution Structure Of Magnesium Bound Cib1" 100.00 214 100.00 100.00 1.46e-151 PDB 2LM5 "Solution Structure Of Ca2+-cib1 In Complex With The Cytoplasmic Domain Of The Integrin Aiib Subunit" 100.00 214 100.00 100.00 1.46e-151 DBJ BAA36281 "KIP [Homo sapiens]" 89.25 191 99.48 100.00 2.09e-132 DBJ BAG70090 "calcium and integrin binding 1 [Homo sapiens]" 89.25 191 100.00 100.00 6.93e-133 DBJ BAG70220 "calcium and integrin binding 1 [Homo sapiens]" 89.25 191 100.00 100.00 6.93e-133 DBJ BAG72967 "calcium and integrin binding 1 [synthetic construct]" 89.25 191 100.00 100.00 6.93e-133 EMBL CAG33236 "CIB1 [Homo sapiens]" 89.25 191 99.48 99.48 4.90e-132 GB AAB39758 "Snk interacting protein 2-28 [Homo sapiens]" 89.25 191 99.48 100.00 2.09e-132 GB AAB53387 "DNA-PK interaction protein [Homo sapiens]" 89.25 191 99.48 100.00 2.09e-132 GB AAC51106 "calcium and integrin binding protein CIB [Homo sapiens]" 89.25 191 100.00 100.00 6.93e-133 GB AAH00846 "Calcium and integrin binding 1 (calmyrin) [Homo sapiens]" 89.25 191 100.00 100.00 6.93e-133 GB ABM82122 "calcium and integrin binding 1 (calmyrin) [synthetic construct]" 89.25 191 100.00 100.00 6.93e-133 REF NP_006375 "calcium and integrin-binding protein 1 isoform b [Homo sapiens]" 89.25 191 100.00 100.00 6.93e-133 REF XP_001096008 "PREDICTED: calcium and integrin-binding protein 1 isoform 1 [Macaca mulatta]" 89.25 191 97.38 98.43 6.17e-129 REF XP_003268547 "PREDICTED: calcium and integrin-binding protein 1 [Nomascus leucogenys]" 89.25 191 97.91 99.48 6.21e-130 REF XP_003807774 "PREDICTED: calcium and integrin-binding protein 1 isoform X4 [Pan paniscus]" 89.25 191 100.00 100.00 6.93e-133 REF XP_003901434 "PREDICTED: calcium and integrin-binding protein 1 isoform X4 [Papio anubis]" 89.25 191 97.91 98.43 8.26e-130 SP Q99828 "RecName: Full=Calcium and integrin-binding protein 1; Short=CIB; AltName: Full=Calcium- and integrin-binding protein; Short=CIB" 89.25 191 100.00 100.00 6.93e-133 stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Dec 6 14:03:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CIB1 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 $CIB1 'recombinant technology' . Escherichia coli BL21 pET19b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CIB1_for_backbone_RDC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIB1 0.5 mM '[U-13C; U-15N; U-2H]' $MG 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'Pf1 phage' 12 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_CIB1_with_I_L_V_methyl_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIB1 0.5 mM 'I/L/V methyl labeled [U, 2H]' $MG 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_CIB1_for_methyl_assignment _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIB1 0.5 mM 'I/L/V methyl labeled [U, 2H,13C]' $MG 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_CIB1_for_backbone_assignment _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIB1 0.5 mM '[U-13C; U-15N; U-2H]' $MG 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_IPAP-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-HSQC' _Sample_label $CIB1_for_backbone_RDC save_ save_3D_HNCO_type_IPAP_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO type IPAP' _Sample_label $CIB1_for_backbone_RDC save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CIB1_with_I_L_V_methyl_labeled save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CIB1_with_I_L_V_methyl_labeled save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CIB1_for_backbone_assignment save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $CIB1_for_backbone_assignment save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CIB1_for_backbone_assignment save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CIB1_for_backbone_assignment save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CIB1_for_methyl_assignment 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' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS was used as the standard' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $CIB1_for_backbone_assignment $CIB1_for_methyl_assignment stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CIB1 _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 7 30 ARG C C 175.876 0.2 1 2 7 30 ARG CA C 54.933 0.2 1 3 7 30 ARG CB C 31.214 0.2 1 4 8 31 LEU H H 7.930 0.01 1 5 8 31 LEU HD1 H 0.633 0.01 4 6 8 31 LEU HD2 H 0.432 0.01 4 7 8 31 LEU C C 176.175 0.2 1 8 8 31 LEU CA C 55.073 0.2 1 9 8 31 LEU CB C 41.760 0.2 1 10 8 31 LEU CD1 C 24.032 0.2 2 11 8 31 LEU CD2 C 21.577 0.2 2 12 8 31 LEU N N 121.748 0.1 1 13 9 32 SER H H 7.679 0.01 1 14 9 32 SER C C 174.571 0.2 1 15 9 32 SER CA C 57.017 0.2 1 16 9 32 SER CB C 64.576 0.2 1 17 9 32 SER N N 117.083 0.1 1 18 10 33 LYS C C 178.985 0.2 1 19 10 33 LYS CA C 59.060 0.2 1 20 10 33 LYS CB C 31.514 0.2 1 21 11 34 GLU H H 8.738 0.01 1 22 11 34 GLU C C 178.984 0.2 1 23 11 34 GLU CA C 59.623 0.2 1 24 11 34 GLU CB C 27.864 0.2 1 25 11 34 GLU N N 120.144 0.1 1 26 12 35 LEU H H 7.621 0.01 1 27 12 35 LEU HD1 H 0.808 0.01 4 28 12 35 LEU HD2 H 0.820 0.01 4 29 12 35 LEU C C 178.688 0.2 1 30 12 35 LEU CA C 56.971 0.2 1 31 12 35 LEU CB C 41.031 0.2 1 32 12 35 LEU CD1 C 22.995 0.2 2 33 12 35 LEU CD2 C 21.881 0.2 2 34 12 35 LEU N N 122.768 0.1 1 35 13 36 LEU H H 8.266 0.01 1 36 13 36 LEU HD1 H 0.873 0.01 4 37 13 36 LEU HD2 H 0.887 0.01 4 38 13 36 LEU C C 178.815 0.2 1 39 13 36 LEU CA C 57.740 0.2 1 40 13 36 LEU CB C 41.051 0.2 1 41 13 36 LEU CD1 C 23.041 0.2 2 42 13 36 LEU CD2 C 22.156 0.2 2 43 13 36 LEU N N 118.540 0.1 1 44 14 37 ALA H H 7.670 0.01 1 45 14 37 ALA C C 180.017 0.2 1 46 14 37 ALA CA C 54.571 0.2 1 47 14 37 ALA CB C 17.303 0.2 1 48 14 37 ALA N N 120.144 0.1 1 49 15 38 GLU H H 7.503 0.01 1 50 15 38 GLU C C 179.327 0.2 1 51 15 38 GLU CA C 58.709 0.2 1 52 15 38 GLU CB C 28.482 0.2 1 53 15 38 GLU N N 119.269 0.1 1 54 16 39 TYR H H 8.173 0.01 1 55 16 39 TYR C C 178.972 0.2 1 56 16 39 TYR CA C 60.001 0.2 1 57 16 39 TYR CB C 37.350 0.2 1 58 16 39 TYR N N 117.083 0.1 1 59 17 40 GLN H H 8.335 0.01 1 60 17 40 GLN C C 176.973 0.2 1 61 17 40 GLN CA C 58.874 0.2 1 62 17 40 GLN CB C 28.554 0.2 1 63 17 40 GLN N N 121.893 0.1 1 64 18 41 ASP H H 7.483 0.01 1 65 18 41 ASP C C 177.441 0.2 1 66 18 41 ASP CA C 55.587 0.2 1 67 18 41 ASP CB C 40.555 0.2 1 68 18 41 ASP N N 117.957 0.1 1 69 19 42 LEU H H 7.466 0.01 1 70 19 42 LEU HD1 H 0.872 0.01 4 71 19 42 LEU HD2 H 0.848 0.01 4 72 19 42 LEU C C 177.091 0.2 1 73 19 42 LEU CA C 55.622 0.2 1 74 19 42 LEU CB C 42.872 0.2 1 75 19 42 LEU CD1 C 23.039 0.2 2 76 19 42 LEU CD2 C 20.802 0.2 2 77 19 42 LEU N N 117.812 0.1 1 78 20 43 THR H H 7.369 0.01 1 79 20 43 THR C C 173.252 0.2 1 80 20 43 THR CA C 60.193 0.2 1 81 20 43 THR CB C 71.818 0.2 1 82 20 43 THR N N 109.502 0.1 1 83 21 44 PHE H H 7.972 0.01 1 84 21 44 PHE C C 175.587 0.2 1 85 21 44 PHE CA C 57.405 0.2 1 86 21 44 PHE CB C 37.394 0.2 1 87 21 44 PHE N N 117.228 0.1 1 88 22 45 LEU H H 7.389 0.01 1 89 22 45 LEU HD1 H 0.681 0.01 4 90 22 45 LEU HD2 H 0.744 0.01 4 91 22 45 LEU C C 177.107 0.2 1 92 22 45 LEU CA C 53.955 0.2 1 93 22 45 LEU CB C 43.013 0.2 1 94 22 45 LEU CD1 C 24.397 0.2 2 95 22 45 LEU CD2 C 20.391 0.2 2 96 22 45 LEU N N 119.998 0.1 1 97 23 46 THR H H 8.772 0.01 1 98 23 46 THR C C 175.969 0.2 1 99 23 46 THR CA C 60.284 0.2 1 100 23 46 THR CB C 71.265 0.2 1 101 23 46 THR N N 110.960 0.1 1 102 24 47 LYS H H 8.583 0.01 1 103 24 47 LYS C C 178.173 0.2 1 104 24 47 LYS CA C 60.429 0.2 1 105 24 47 LYS CB C 31.325 0.2 1 106 24 47 LYS N N 120.290 0.1 1 107 25 48 GLN H H 8.344 0.01 1 108 25 48 GLN C C 178.970 0.2 1 109 25 48 GLN CA C 58.914 0.2 1 110 25 48 GLN CB C 27.185 0.2 1 111 25 48 GLN N N 116.208 0.1 1 112 26 49 GLU H H 7.658 0.01 1 113 26 49 GLU C C 179.561 0.2 1 114 26 49 GLU CA C 59.010 0.2 1 115 26 49 GLU CB C 30.237 0.2 1 116 26 49 GLU N N 119.998 0.1 1 117 27 50 ILE H H 8.281 0.01 1 118 27 50 ILE HD1 H 0.663 0.01 1 119 27 50 ILE C C 177.689 0.2 1 120 27 50 ILE CA C 65.293 0.2 1 121 27 50 ILE CB C 37.171 0.2 1 122 27 50 ILE CD1 C 11.858 0.2 1 123 27 50 ILE N N 122.768 0.1 1 124 28 51 LEU H H 8.098 0.01 1 125 28 51 LEU HD1 H 0.955 0.01 4 126 28 51 LEU HD2 H 1.023 0.01 4 127 28 51 LEU C C 180.596 0.2 1 128 28 51 LEU CA C 58.063 0.2 1 129 28 51 LEU CB C 40.852 0.2 1 130 28 51 LEU CD1 C 23.424 0.2 2 131 28 51 LEU CD2 C 22.072 0.2 2 132 28 51 LEU N N 120.436 0.1 1 133 29 52 LEU H H 8.011 0.01 1 134 29 52 LEU HD1 H 0.970 0.01 4 135 29 52 LEU HD2 H 0.944 0.01 4 136 29 52 LEU C C 178.871 0.2 1 137 29 52 LEU CA C 57.665 0.2 1 138 29 52 LEU CB C 40.670 0.2 1 139 29 52 LEU CD1 C 21.569 0.2 2 140 29 52 LEU CD2 C 22.566 0.2 2 141 29 52 LEU N N 121.893 0.1 1 142 30 53 ALA H H 8.394 0.01 1 143 30 53 ALA C C 179.752 0.2 1 144 30 53 ALA CA C 55.150 0.2 1 145 30 53 ALA CB C 18.008 0.2 1 146 30 53 ALA N N 122.331 0.1 1 147 31 54 HIS H H 8.767 0.01 1 148 31 54 HIS C C 177.491 0.2 1 149 31 54 HIS CA C 61.735 0.2 1 150 31 54 HIS CB C 30.702 0.2 1 151 31 54 HIS N N 118.395 0.1 1 152 32 55 ARG H H 7.979 0.01 1 153 32 55 ARG C C 179.380 0.2 1 154 32 55 ARG CA C 59.618 0.2 1 155 32 55 ARG CB C 28.982 0.2 1 156 32 55 ARG N N 121.165 0.1 1 157 33 56 ARG H H 8.321 0.01 1 158 33 56 ARG C C 178.628 0.2 1 159 33 56 ARG CA C 57.874 0.2 1 160 33 56 ARG CB C 28.937 0.2 1 161 33 56 ARG N N 117.957 0.1 1 162 34 57 PHE H H 8.679 0.01 1 163 34 57 PHE C C 177.411 0.2 1 164 34 57 PHE CA C 61.367 0.2 1 165 34 57 PHE CB C 39.629 0.2 1 166 34 57 PHE N N 120.727 0.1 1 167 35 58 CYS H H 8.168 0.01 1 168 35 58 CYS C C 176.967 0.2 1 169 35 58 CYS CA C 63.739 0.2 1 170 35 58 CYS CB C 26.630 0.2 1 171 35 58 CYS N N 114.167 0.1 1 172 36 59 GLU H H 7.248 0.01 1 173 36 59 GLU C C 177.297 0.2 1 174 36 59 GLU CA C 57.799 0.2 1 175 36 59 GLU CB C 28.649 0.2 1 176 36 59 GLU N N 116.791 0.1 1 177 37 60 LEU H H 7.193 0.01 1 178 37 60 LEU HD1 H 0.562 0.01 4 179 37 60 LEU HD2 H 0.689 0.01 4 180 37 60 LEU C C 176.805 0.2 1 181 37 60 LEU CA C 54.065 0.2 1 182 37 60 LEU CB C 40.784 0.2 1 183 37 60 LEU CD1 C 24.247 0.2 2 184 37 60 LEU CD2 C 19.930 0.2 2 185 37 60 LEU N N 116.500 0.1 1 186 38 61 LEU H H 7.075 0.01 1 187 38 61 LEU HD1 H 0.741 0.01 4 188 38 61 LEU HD2 H 0.473 0.01 4 189 38 61 LEU C C 174.821 0.2 1 190 38 61 LEU CA C 51.705 0.2 1 191 38 61 LEU CB C 40.663 0.2 1 192 38 61 LEU CD1 C 24.247 0.2 2 193 38 61 LEU CD2 C 21.474 0.2 2 194 38 61 LEU N N 119.561 0.1 1 195 40 63 GLN C C 177.745 0.2 1 196 40 63 GLN CA C 59.248 0.2 1 197 40 63 GLN CB C 27.859 0.2 1 198 41 64 GLU H H 9.293 0.01 1 199 41 64 GLU C C 177.275 0.2 1 200 41 64 GLU CA C 58.119 0.2 1 201 41 64 GLU CB C 27.887 0.2 1 202 41 64 GLU N N 116.937 0.1 1 203 42 65 GLN H H 8.013 0.01 1 204 42 65 GLN C C 174.137 0.2 1 205 42 65 GLN CA C 54.781 0.2 1 206 42 65 GLN CB C 29.283 0.2 1 207 42 65 GLN N N 119.124 0.1 1 208 43 66 ARG H H 7.042 0.01 1 209 43 66 ARG C C 176.248 0.2 1 210 43 66 ARG CA C 57.030 0.2 1 211 43 66 ARG CB C 29.183 0.2 1 212 43 66 ARG N N 115.042 0.1 1 213 44 67 SER H H 7.638 0.01 1 214 44 67 SER C C 175.474 0.2 1 215 44 67 SER CA C 57.416 0.2 1 216 44 67 SER CB C 63.818 0.2 1 217 44 67 SER N N 114.604 0.1 1 218 45 68 VAL HG1 H 0.831 0.01 4 219 45 68 VAL HG2 H 0.912 0.01 4 220 45 68 VAL C C 178.304 0.2 1 221 45 68 VAL CA C 67.447 0.2 1 222 45 68 VAL CB C 30.516 0.2 1 223 45 68 VAL CG1 C 19.265 0.2 2 224 45 68 VAL CG2 C 20.608 0.2 2 225 46 69 GLU H H 8.868 0.01 1 226 46 69 GLU C C 179.218 0.2 1 227 46 69 GLU CA C 59.775 0.2 1 228 46 69 GLU CB C 28.322 0.2 1 229 46 69 GLU N N 118.249 0.1 1 230 47 70 SER H H 7.597 0.01 1 231 47 70 SER C C 178.267 0.2 1 232 47 70 SER CA C 61.325 0.2 1 233 47 70 SER CB C 62.471 0.2 1 234 47 70 SER N N 114.167 0.1 1 235 48 71 SER H H 8.805 0.01 1 236 48 71 SER C C 176.098 0.2 1 237 48 71 SER CA C 61.590 0.2 1 238 48 71 SER CB C 63.352 0.2 1 239 48 71 SER N N 121.310 0.1 1 240 49 72 LEU H H 7.226 0.01 1 241 49 72 LEU HD1 H 0.877 0.01 4 242 49 72 LEU HD2 H 0.778 0.01 4 243 49 72 LEU C C 177.460 0.2 1 244 49 72 LEU CA C 56.144 0.2 1 245 49 72 LEU CB C 40.207 0.2 1 246 49 72 LEU CD1 C 23.442 0.2 2 247 49 72 LEU CD2 C 20.452 0.2 2 248 49 72 LEU N N 120.727 0.1 1 249 50 73 ARG H H 7.395 0.01 1 250 50 73 ARG C C 175.975 0.2 1 251 50 73 ARG CA C 54.735 0.2 1 252 50 73 ARG CB C 30.708 0.2 1 253 50 73 ARG N N 116.354 0.1 1 254 51 74 ALA H H 7.245 0.01 1 255 51 74 ALA C C 176.786 0.2 1 256 51 74 ALA CA C 52.323 0.2 1 257 51 74 ALA CB C 20.996 0.2 1 258 51 74 ALA N N 123.789 0.1 1 259 52 75 GLN H H 8.308 0.01 1 260 52 75 GLN C C 175.478 0.2 1 261 52 75 GLN CA C 53.702 0.2 1 262 52 75 GLN CB C 30.154 0.2 1 263 52 75 GLN N N 118.395 0.1 1 264 53 76 VAL H H 9.067 0.01 1 265 53 76 VAL HG1 H 0.908 0.01 4 266 53 76 VAL HG2 H 0.435 0.01 4 267 53 76 VAL C C 173.733 0.2 1 268 53 76 VAL CA C 58.809 0.2 1 269 53 76 VAL CB C 32.955 0.2 1 270 53 76 VAL CG1 C 19.780 0.2 2 271 53 76 VAL CG2 C 21.062 0.2 2 272 53 76 VAL N N 125.101 0.1 1 273 54 77 PRO C C 178.148 0.2 1 274 54 77 PRO CA C 62.196 0.2 1 275 54 77 PRO CB C 32.404 0.2 1 276 55 78 PHE H H 7.900 0.01 1 277 55 78 PHE C C 177.191 0.2 1 278 55 78 PHE CA C 57.923 0.2 1 279 55 78 PHE CB C 36.353 0.2 1 280 55 78 PHE N N 120.873 0.1 1 281 56 79 GLU H H 9.228 0.01 1 282 56 79 GLU C C 178.390 0.2 1 283 56 79 GLU CA C 59.997 0.2 1 284 56 79 GLU CB C 28.345 0.2 1 285 56 79 GLU N N 117.520 0.1 1 286 57 80 GLN H H 7.291 0.01 1 287 57 80 GLN C C 178.179 0.2 1 288 57 80 GLN CA C 57.314 0.2 1 289 57 80 GLN CB C 29.271 0.2 1 290 57 80 GLN N N 114.750 0.1 1 291 58 81 ILE H H 7.363 0.01 1 292 58 81 ILE HD1 H 0.666 0.01 1 293 58 81 ILE C C 177.179 0.2 1 294 58 81 ILE CA C 61.146 0.2 1 295 58 81 ILE CB C 35.406 0.2 1 296 58 81 ILE CD1 C 7.664 0.2 1 297 58 81 ILE N N 121.456 0.1 1 298 59 82 LEU H H 8.196 0.01 1 299 59 82 LEU HD2 H 0.680 0.01 4 300 59 82 LEU C C 176.427 0.2 1 301 59 82 LEU CA C 56.143 0.2 1 302 59 82 LEU CB C 40.622 0.2 1 303 59 82 LEU CD2 C 22.318 0.2 2 304 59 82 LEU N N 116.208 0.1 1 305 60 83 SER H H 7.056 0.01 1 306 60 83 SER C C 174.795 0.2 1 307 60 83 SER CA C 58.222 0.2 1 308 60 83 SER CB C 63.929 0.2 1 309 60 83 SER N N 110.668 0.1 1 310 61 84 LEU H H 7.647 0.01 1 311 61 84 LEU HD1 H 1.019 0.01 4 312 61 84 LEU HD2 H 1.014 0.01 4 313 61 84 LEU C C 176.643 0.2 1 314 61 84 LEU CA C 53.517 0.2 1 315 61 84 LEU CB C 39.657 0.2 1 316 61 84 LEU CD1 C 24.192 0.2 2 317 61 84 LEU CD2 C 21.242 0.2 2 318 61 84 LEU N N 125.246 0.1 1 319 62 85 PRO C C 178.467 0.2 1 320 62 85 PRO CA C 65.297 0.2 1 321 62 85 PRO CB C 31.061 0.2 1 322 63 86 GLU H H 10.049 0.01 1 323 63 86 GLU C C 176.406 0.2 1 324 63 86 GLU CA C 59.466 0.2 1 325 63 86 GLU CB C 27.819 0.2 1 326 63 86 GLU N N 116.791 0.1 1 327 64 87 LEU H H 7.324 0.01 1 328 64 87 LEU HD1 H 0.847 0.01 4 329 64 87 LEU HD2 H 0.780 0.01 4 330 64 87 LEU C C 178.149 0.2 1 331 64 87 LEU CA C 54.574 0.2 1 332 64 87 LEU CB C 43.707 0.2 1 333 64 87 LEU CD1 C 23.154 0.2 2 334 64 87 LEU CD2 C 22.550 0.2 2 335 64 87 LEU N N 116.354 0.1 1 336 65 88 LYS H H 7.820 0.01 1 337 65 88 LYS C C 176.865 0.2 1 338 65 88 LYS CA C 59.694 0.2 1 339 65 88 LYS CB C 31.500 0.2 1 340 65 88 LYS N N 119.124 0.1 1 341 66 89 ALA C C 176.884 0.2 1 342 66 89 ALA CA C 51.019 0.2 1 343 66 89 ALA CB C 18.324 0.2 1 344 67 90 ASN H H 7.867 0.01 1 345 67 90 ASN C C 175.758 0.2 1 346 67 90 ASN CA C 51.311 0.2 1 347 67 90 ASN CB C 39.673 0.2 1 348 67 90 ASN N N 122.768 0.1 1 349 68 91 PRO C C 177.187 0.2 1 350 68 91 PRO CA C 63.963 0.2 1 351 68 91 PRO CB C 31.275 0.2 1 352 69 92 PHE H H 8.872 0.01 1 353 69 92 PHE C C 176.927 0.2 1 354 69 92 PHE CA C 56.727 0.2 1 355 69 92 PHE CB C 37.726 0.2 1 356 69 92 PHE N N 116.791 0.1 1 357 70 93 LYS H H 7.635 0.01 1 358 70 93 LYS C C 175.974 0.2 1 359 70 93 LYS CA C 60.290 0.2 1 360 70 93 LYS CB C 30.942 0.2 1 361 70 93 LYS N N 119.269 0.1 1 362 71 94 GLU H H 8.590 0.01 1 363 71 94 GLU C C 178.892 0.2 1 364 71 94 GLU CA C 60.431 0.2 1 365 71 94 GLU CB C 28.081 0.2 1 366 71 94 GLU N N 120.436 0.1 1 367 72 95 ARG H H 7.474 0.01 1 368 72 95 ARG C C 177.969 0.2 1 369 72 95 ARG CA C 56.604 0.2 1 370 72 95 ARG CB C 28.461 0.2 1 371 72 95 ARG N N 119.561 0.1 1 372 73 96 ILE H H 8.366 0.01 1 373 73 96 ILE HD1 H 0.825 0.01 1 374 73 96 ILE C C 177.175 0.2 1 375 73 96 ILE CA C 65.937 0.2 1 376 73 96 ILE CB C 37.351 0.2 1 377 73 96 ILE CD1 C 11.483 0.2 1 378 73 96 ILE N N 118.686 0.1 1 379 74 97 CYS H H 7.236 0.01 1 380 74 97 CYS C C 174.888 0.2 1 381 74 97 CYS CA C 64.909 0.2 1 382 74 97 CYS CB C 24.596 0.2 1 383 74 97 CYS N N 115.187 0.1 1 384 75 98 ARG H H 7.140 0.01 1 385 75 98 ARG C C 178.418 0.2 1 386 75 98 ARG CA C 59.356 0.2 1 387 75 98 ARG CB C 29.392 0.2 1 388 75 98 ARG N N 116.062 0.1 1 389 76 99 VAL H H 7.973 0.01 1 390 76 99 VAL HG1 H 0.416 0.01 4 391 76 99 VAL HG2 H 0.766 0.01 4 392 76 99 VAL C C 177.117 0.2 1 393 76 99 VAL CA C 64.908 0.2 1 394 76 99 VAL CB C 30.906 0.2 1 395 76 99 VAL CG1 C 18.991 0.2 2 396 76 99 VAL CG2 C 20.919 0.2 2 397 76 99 VAL N N 116.937 0.1 1 398 77 100 PHE H H 7.382 0.01 1 399 77 100 PHE C C 175.045 0.2 1 400 77 100 PHE CA C 60.175 0.2 1 401 77 100 PHE CB C 38.832 0.2 1 402 77 100 PHE N N 115.333 0.1 1 403 78 101 SER H H 7.155 0.01 1 404 78 101 SER C C 177.266 0.2 1 405 78 101 SER CA C 58.652 0.2 1 406 78 101 SER CB C 64.046 0.2 1 407 78 101 SER N N 112.418 0.1 1 408 79 102 THR H H 9.214 0.01 1 409 79 102 THR C C 175.769 0.2 1 410 79 102 THR CA C 61.087 0.2 1 411 79 102 THR CB C 68.541 0.2 1 412 79 102 THR N N 120.581 0.1 1 413 80 103 SER H H 8.105 0.01 1 414 80 103 SER C C 175.737 0.2 1 415 80 103 SER CA C 56.059 0.2 1 416 80 103 SER CB C 63.109 0.2 1 417 80 103 SER N N 121.310 0.1 1 418 81 104 PRO C C 177.575 0.2 1 419 81 104 PRO CA C 65.501 0.2 1 420 81 104 PRO CB C 31.172 0.2 1 421 82 105 ALA H H 7.964 0.01 1 422 82 105 ALA C C 177.075 0.2 1 423 82 105 ALA CA C 51.274 0.2 1 424 82 105 ALA CB C 17.855 0.2 1 425 82 105 ALA N N 117.957 0.1 1 426 83 106 LYS H H 7.973 0.01 1 427 83 106 LYS C C 175.143 0.2 1 428 83 106 LYS CA C 55.831 0.2 1 429 83 106 LYS CB C 29.428 0.2 1 430 83 106 LYS N N 115.333 0.1 1 431 84 107 ASP H H 7.649 0.01 1 432 84 107 ASP C C 175.873 0.2 1 433 84 107 ASP CA C 52.276 0.2 1 434 84 107 ASP CB C 40.517 0.2 1 435 84 107 ASP N N 112.126 0.1 1 436 85 108 SER H H 7.252 0.01 1 437 85 108 SER C C 172.880 0.2 1 438 85 108 SER CA C 57.065 0.2 1 439 85 108 SER CB C 65.243 0.2 1 440 85 108 SER N N 113.438 0.1 1 441 86 109 LEU H H 9.161 0.01 1 442 86 109 LEU HD1 H 1.097 0.01 4 443 86 109 LEU HD2 H 1.202 0.01 4 444 86 109 LEU C C 176.376 0.2 1 445 86 109 LEU CA C 54.294 0.2 1 446 86 109 LEU CB C 44.180 0.2 1 447 86 109 LEU CD1 C 24.465 0.2 2 448 86 109 LEU CD2 C 22.695 0.2 2 449 86 109 LEU N N 121.456 0.1 1 450 87 110 SER H H 8.326 0.01 1 451 87 110 SER C C 174.778 0.2 1 452 87 110 SER CA C 56.098 0.2 1 453 87 110 SER CB C 65.614 0.2 1 454 87 110 SER N N 117.957 0.1 1 455 88 111 PHE H H 9.883 0.01 1 456 88 111 PHE C C 176.775 0.2 1 457 88 111 PHE CA C 60.448 0.2 1 458 88 111 PHE CB C 37.093 0.2 1 459 88 111 PHE N N 122.768 0.1 1 460 89 112 GLU H H 8.216 0.01 1 461 89 112 GLU C C 178.520 0.2 1 462 89 112 GLU CA C 60.078 0.2 1 463 89 112 GLU CB C 28.106 0.2 1 464 89 112 GLU N N 117.666 0.1 1 465 90 113 ASP H H 7.695 0.01 1 466 90 113 ASP C C 177.680 0.2 1 467 90 113 ASP CA C 56.977 0.2 1 468 90 113 ASP CB C 41.825 0.2 1 469 90 113 ASP N N 121.748 0.1 1 470 91 114 PHE H H 8.113 0.01 1 471 91 114 PHE C C 176.366 0.2 1 472 91 114 PHE CA C 59.796 0.2 1 473 91 114 PHE CB C 39.111 0.2 1 474 91 114 PHE N N 120.873 0.1 1 475 92 115 LEU H H 8.160 0.01 1 476 92 115 LEU HD1 H 0.108 0.01 4 477 92 115 LEU HD2 H 0.330 0.01 4 478 92 115 LEU C C 179.040 0.2 1 479 92 115 LEU CA C 56.896 0.2 1 480 92 115 LEU CB C 40.336 0.2 1 481 92 115 LEU CD1 C 23.840 0.2 2 482 92 115 LEU CD2 C 21.758 0.2 2 483 92 115 LEU N N 118.103 0.1 1 484 93 116 ASP H H 7.575 0.01 1 485 93 116 ASP C C 177.072 0.2 1 486 93 116 ASP CA C 57.227 0.2 1 487 93 116 ASP CB C 39.929 0.2 1 488 93 116 ASP N N 120.290 0.1 1 489 94 117 LEU H H 7.327 0.01 1 490 94 117 LEU HD1 H 0.420 0.01 4 491 94 117 LEU HD2 H 0.399 0.01 4 492 94 117 LEU C C 177.867 0.2 1 493 94 117 LEU CA C 57.558 0.2 1 494 94 117 LEU CB C 40.503 0.2 1 495 94 117 LEU CD1 C 24.601 0.2 2 496 94 117 LEU CD2 C 22.740 0.2 2 497 94 117 LEU N N 121.893 0.1 1 498 95 118 LEU H H 7.645 0.01 1 499 95 118 LEU HD1 H 0.232 0.01 4 500 95 118 LEU HD2 H 0.402 0.01 4 501 95 118 LEU C C 179.927 0.2 1 502 95 118 LEU CA C 56.852 0.2 1 503 95 118 LEU CB C 40.611 0.2 1 504 95 118 LEU CD1 C 24.314 0.2 2 505 95 118 LEU CD2 C 19.469 0.2 2 506 95 118 LEU N N 116.937 0.1 1 507 96 119 SER H H 8.255 0.01 1 508 96 119 SER CA C 61.486 0.2 1 509 96 119 SER CB C 62.836 0.2 1 510 96 119 SER N N 114.896 0.1 1 511 97 120 VAL HG1 H 0.465 0.01 4 512 97 120 VAL HG2 H 0.592 0.01 4 513 97 120 VAL CG1 C 19.336 0.2 2 514 97 120 VAL CG2 C 21.020 0.2 2 515 98 121 PHE C C 175.469 0.2 1 516 98 121 PHE CA C 57.376 0.2 1 517 98 121 PHE CB C 37.838 0.2 1 518 99 122 SER H H 7.283 0.01 1 519 99 122 SER C C 176.359 0.2 1 520 99 122 SER CA C 58.223 0.2 1 521 99 122 SER CB C 63.973 0.2 1 522 99 122 SER N N 115.916 0.1 1 523 100 123 ASP C C 177.303 0.2 1 524 100 123 ASP CA C 56.263 0.2 1 525 100 123 ASP CB C 40.258 0.2 1 526 101 124 THR H H 8.046 0.01 1 527 101 124 THR C C 174.600 0.2 1 528 101 124 THR CA C 61.982 0.2 1 529 101 124 THR CB C 68.547 0.2 1 530 101 124 THR N N 110.522 0.1 1 531 102 125 ALA H H 6.877 0.01 1 532 102 125 ALA C C 177.165 0.2 1 533 102 125 ALA CA C 51.910 0.2 1 534 102 125 ALA CB C 18.719 0.2 1 535 102 125 ALA N N 124.663 0.1 1 536 103 126 THR H H 6.356 0.01 1 537 103 126 THR N N 111.980 0.1 1 538 104 127 PRO C C 178.879 0.2 1 539 105 128 ASP H H 8.418 0.01 1 540 105 128 ASP C C 178.221 0.2 1 541 105 128 ASP CA C 56.432 0.2 1 542 105 128 ASP CB C 39.433 0.2 1 543 105 128 ASP N N 116.354 0.1 1 544 106 129 ILE H H 7.476 0.01 1 545 106 129 ILE HD1 H 0.951 0.01 1 546 106 129 ILE C C 178.109 0.2 1 547 106 129 ILE CA C 62.975 0.2 1 548 106 129 ILE CB C 36.943 0.2 1 549 106 129 ILE CD1 C 10.192 0.2 1 550 106 129 ILE N N 122.768 0.1 1 551 107 130 LYS H H 7.852 0.01 1 552 107 130 LYS C C 179.211 0.2 1 553 107 130 LYS CA C 60.346 0.2 1 554 107 130 LYS CB C 32.171 0.2 1 555 107 130 LYS N N 119.853 0.1 1 556 108 131 SER H H 8.461 0.01 1 557 108 131 SER C C 175.746 0.2 1 558 108 131 SER CA C 61.790 0.2 1 559 108 131 SER CB C 62.872 0.2 1 560 108 131 SER N N 113.730 0.1 1 561 109 132 HIS H H 7.666 0.01 1 562 109 132 HIS C C 177.898 0.2 1 563 109 132 HIS CA C 59.421 0.2 1 564 109 132 HIS CB C 29.652 0.2 1 565 109 132 HIS N N 122.477 0.1 1 566 110 133 TYR H H 7.853 0.01 1 567 110 133 TYR C C 177.664 0.2 1 568 110 133 TYR CA C 62.749 0.2 1 569 110 133 TYR CB C 37.741 0.2 1 570 110 133 TYR N N 116.062 0.1 1 571 111 134 ALA H H 8.518 0.01 1 572 111 134 ALA C C 176.924 0.2 1 573 111 134 ALA CA C 55.157 0.2 1 574 111 134 ALA CB C 16.925 0.2 1 575 111 134 ALA N N 122.185 0.1 1 576 112 135 PHE H H 7.753 0.01 1 577 112 135 PHE C C 175.556 0.2 1 578 112 135 PHE CA C 61.760 0.2 1 579 112 135 PHE CB C 38.293 0.2 1 580 112 135 PHE N N 116.937 0.1 1 581 113 136 ARG H H 7.007 0.01 1 582 113 136 ARG C C 179.548 0.2 1 583 113 136 ARG CA C 58.046 0.2 1 584 113 136 ARG CB C 29.226 0.2 1 585 113 136 ARG N N 113.438 0.1 1 586 114 137 ILE H H 7.877 0.01 1 587 114 137 ILE HD1 H 0.658 0.01 1 588 114 137 ILE C C 176.201 0.2 1 589 114 137 ILE CA C 64.986 0.2 1 590 114 137 ILE CB C 36.111 0.2 1 591 114 137 ILE CD1 C 12.253 0.2 1 592 114 137 ILE N N 120.436 0.1 1 593 115 138 PHE H H 7.398 0.01 1 594 115 138 PHE C C 173.666 0.2 1 595 115 138 PHE CA C 56.328 0.2 1 596 115 138 PHE CB C 36.885 0.2 1 597 115 138 PHE N N 116.062 0.1 1 598 116 139 ASP H H 6.813 0.01 1 599 116 139 ASP C C 176.921 0.2 1 600 116 139 ASP CA C 51.018 0.2 1 601 116 139 ASP CB C 37.237 0.2 1 602 116 139 ASP N N 119.269 0.1 1 603 117 140 PHE H H 7.752 0.01 1 604 117 140 PHE C C 176.993 0.2 1 605 117 140 PHE CA C 61.671 0.2 1 606 117 140 PHE CB C 39.113 0.2 1 607 117 140 PHE N N 123.934 0.1 1 608 118 141 ASP H H 8.598 0.01 1 609 118 141 ASP C C 176.305 0.2 1 610 118 141 ASP CA C 52.654 0.2 1 611 118 141 ASP CB C 38.661 0.2 1 612 118 141 ASP N N 116.645 0.1 1 613 119 142 ASP H H 8.323 0.01 1 614 119 142 ASP C C 175.225 0.2 1 615 119 142 ASP CA C 55.916 0.2 1 616 119 142 ASP CB C 39.984 0.2 1 617 119 142 ASP N N 118.249 0.1 1 618 120 143 ASP H H 8.396 0.01 1 619 120 143 ASP C C 178.292 0.2 1 620 120 143 ASP CA C 53.374 0.2 1 621 120 143 ASP CB C 40.811 0.2 1 622 120 143 ASP N N 118.249 0.1 1 623 121 144 GLY H H 10.900 0.01 1 624 121 144 GLY C C 173.398 0.2 1 625 121 144 GLY CA C 45.067 0.2 1 626 121 144 GLY N N 115.333 0.1 1 627 122 145 THR H H 8.099 0.01 1 628 122 145 THR C C 170.445 0.2 1 629 122 145 THR CA C 60.182 0.2 1 630 122 145 THR CB C 70.483 0.2 1 631 122 145 THR N N 115.187 0.1 1 632 123 146 LEU H H 8.728 0.01 1 633 123 146 LEU HD1 H 0.571 0.01 4 634 123 146 LEU HD2 H 0.213 0.01 4 635 123 146 LEU C C 175.499 0.2 1 636 123 146 LEU CA C 53.116 0.2 1 637 123 146 LEU CB C 39.708 0.2 1 638 123 146 LEU CD1 C 24.254 0.2 2 639 123 146 LEU CD2 C 19.747 0.2 2 640 123 146 LEU N N 127.871 0.1 1 641 124 147 ASN H H 8.079 0.01 1 642 124 147 ASN CA C 50.159 0.2 1 643 124 147 ASN CB C 37.847 0.2 1 644 124 147 ASN N N 123.351 0.1 1 645 125 148 ARG C C 178.507 0.2 1 646 125 148 ARG CA C 60.569 0.2 1 647 125 148 ARG CB C 29.463 0.2 1 648 126 149 GLU H H 7.503 0.01 1 649 126 149 GLU C C 179.564 0.2 1 650 126 149 GLU CA C 59.065 0.2 1 651 126 149 GLU CB C 28.060 0.2 1 652 126 149 GLU N N 120.727 0.1 1 653 127 150 ASP H H 8.389 0.01 1 654 127 150 ASP CA C 57.814 0.2 1 655 127 150 ASP CB C 40.890 0.2 1 656 127 150 ASP N N 123.789 0.1 1 657 128 151 LEU HD2 H 0.867 0.01 4 658 128 151 LEU C C 178.488 0.2 1 659 128 151 LEU CA C 57.259 0.2 1 660 128 151 LEU CB C 41.422 0.2 1 661 128 151 LEU CD2 C 20.822 0.2 2 662 129 152 SER H H 8.121 0.01 1 663 129 152 SER C C 176.218 0.2 1 664 129 152 SER CA C 61.472 0.2 1 665 129 152 SER CB C 62.577 0.2 1 666 129 152 SER N N 115.771 0.1 1 667 131 154 LEU HD1 H 0.276 0.01 4 668 131 154 LEU HD2 H 0.557 0.01 4 669 131 154 LEU CD1 C 22.535 0.2 2 670 131 154 LEU CD2 C 23.273 0.2 2 671 132 155 VAL HG1 H 0.955 0.01 4 672 132 155 VAL HG2 H 1.012 0.01 4 673 132 155 VAL C C 178.896 0.2 1 674 132 155 VAL CA C 66.527 0.2 1 675 132 155 VAL CB C 30.795 0.2 1 676 132 155 VAL CG1 C 20.159 0.2 2 677 132 155 VAL CG2 C 20.705 0.2 2 678 133 156 ASN H H 8.054 0.01 1 679 133 156 ASN C C 177.603 0.2 1 680 133 156 ASN CA C 55.877 0.2 1 681 133 156 ASN CB C 38.148 0.2 1 682 133 156 ASN N N 119.269 0.1 1 683 134 157 CYS H H 7.937 0.01 1 684 134 157 CYS C C 176.364 0.2 1 685 134 157 CYS CA C 62.020 0.2 1 686 134 157 CYS CB C 27.353 0.2 1 687 134 157 CYS N N 118.249 0.1 1 688 135 158 LEU H H 7.852 0.01 1 689 135 158 LEU HD1 H 0.854 0.01 4 690 135 158 LEU HD2 H 0.944 0.01 4 691 135 158 LEU C C 178.408 0.2 1 692 135 158 LEU CA C 56.154 0.2 1 693 135 158 LEU CB C 41.402 0.2 1 694 135 158 LEU CD1 C 23.405 0.2 2 695 135 158 LEU CD2 C 20.717 0.2 2 696 135 158 LEU N N 118.395 0.1 1 697 136 159 THR H H 7.828 0.01 1 698 136 159 THR C C 175.762 0.2 1 699 136 159 THR CA C 62.294 0.2 1 700 136 159 THR CB C 69.909 0.2 1 701 136 159 THR N N 109.939 0.1 1 702 137 160 GLY H H 7.800 0.01 1 703 137 160 GLY C C 174.206 0.2 1 704 137 160 GLY CA C 45.236 0.2 1 705 137 160 GLY N N 110.668 0.1 1 706 138 161 GLU H H 8.224 0.01 1 707 138 161 GLU C C 176.981 0.2 1 708 138 161 GLU CA C 56.537 0.2 1 709 138 161 GLU CB C 29.723 0.2 1 710 138 161 GLU N N 120.290 0.1 1 711 139 162 GLY H H 8.205 0.01 1 712 139 162 GLY C C 174.441 0.2 1 713 139 162 GLY CA C 44.910 0.2 1 714 139 162 GLY N N 109.794 0.1 1 715 141 164 ASP C C 176.455 0.2 1 716 141 164 ASP CA C 54.535 0.2 1 717 141 164 ASP CB C 40.259 0.2 1 718 142 165 THR H H 7.616 0.01 1 719 142 165 THR C C 174.394 0.2 1 720 142 165 THR CA C 61.617 0.2 1 721 142 165 THR CB C 69.108 0.2 1 722 142 165 THR N N 112.563 0.1 1 723 143 166 ARG H H 7.935 0.01 1 724 143 166 ARG C C 176.441 0.2 1 725 143 166 ARG CA C 55.865 0.2 1 726 143 166 ARG CB C 29.934 0.2 1 727 143 166 ARG N N 123.497 0.1 1 728 144 167 LEU HD1 H 0.870 0.01 4 729 144 167 LEU HD2 H 0.845 0.01 4 730 144 167 LEU CD1 C 23.812 0.2 2 731 144 167 LEU CD2 C 21.220 0.2 2 732 149 172 MET C C 177.214 0.2 1 733 149 172 MET CA C 57.874 0.2 1 734 149 172 MET CB C 31.288 0.2 1 735 150 173 LYS H H 7.769 0.01 1 736 150 173 LYS C C 178.011 0.2 1 737 150 173 LYS CA C 59.490 0.2 1 738 150 173 LYS CB C 31.417 0.2 1 739 150 173 LYS N N 119.269 0.1 1 740 151 174 GLN H H 7.511 0.01 1 741 151 174 GLN C C 178.100 0.2 1 742 151 174 GLN CA C 58.317 0.2 1 743 151 174 GLN CB C 28.184 0.2 1 744 151 174 GLN N N 116.937 0.1 1 745 152 175 LEU H H 7.781 0.01 1 746 152 175 LEU HD1 H 0.966 0.01 4 747 152 175 LEU HD2 H 0.900 0.01 4 748 152 175 LEU C C 179.355 0.2 1 749 152 175 LEU CA C 58.112 0.2 1 750 152 175 LEU CB C 40.999 0.2 1 751 152 175 LEU CD1 C 22.544 0.2 2 752 152 175 LEU CD2 C 22.173 0.2 2 753 152 175 LEU N N 120.873 0.1 1 754 153 176 ILE H H 8.157 0.01 1 755 153 176 ILE HD1 H 0.723 0.01 1 756 153 176 ILE C C 177.845 0.2 1 757 153 176 ILE CA C 64.828 0.2 1 758 153 176 ILE CB C 36.905 0.2 1 759 153 176 ILE CD1 C 11.479 0.2 1 760 153 176 ILE N N 119.853 0.1 1 761 154 177 ASP H H 8.640 0.01 1 762 154 177 ASP C C 179.577 0.2 1 763 154 177 ASP CA C 57.441 0.2 1 764 154 177 ASP CB C 38.968 0.2 1 765 154 177 ASP N N 120.290 0.1 1 766 155 178 ASN H H 8.096 0.01 1 767 155 178 ASN C C 177.723 0.2 1 768 155 178 ASN CA C 55.925 0.2 1 769 155 178 ASN CB C 38.112 0.2 1 770 155 178 ASN N N 119.707 0.1 1 771 156 179 ILE H H 8.118 0.01 1 772 156 179 ILE HD1 H 0.823 0.01 1 773 156 179 ILE C C 178.995 0.2 1 774 156 179 ILE CA C 64.895 0.2 1 775 156 179 ILE CB C 37.458 0.2 1 776 156 179 ILE CD1 C 10.935 0.2 1 777 156 179 ILE N N 122.185 0.1 1 778 157 180 LEU H H 8.218 0.01 1 779 157 180 LEU HD1 H 0.864 0.01 4 780 157 180 LEU HD2 H 0.668 0.01 4 781 157 180 LEU C C 179.395 0.2 1 782 157 180 LEU CA C 56.857 0.2 1 783 157 180 LEU CB C 40.153 0.2 1 784 157 180 LEU CD1 C 23.994 0.2 2 785 157 180 LEU CD2 C 20.683 0.2 2 786 157 180 LEU N N 120.144 0.1 1 787 162 185 ILE HD1 H 0.731 0.01 1 788 162 185 ILE CD1 C 9.475 0.2 1 789 170 193 LEU HD1 H 0.389 0.01 4 790 170 193 LEU HD2 H 0.521 0.01 4 791 170 193 LEU C C 178.439 0.2 1 792 170 193 LEU CA C 58.717 0.2 1 793 170 193 LEU CB C 40.123 0.2 1 794 170 193 LEU CD1 C 21.099 0.2 2 795 170 193 LEU CD2 C 23.506 0.2 2 796 171 194 SER H H 7.716 0.01 1 797 171 194 SER C C 177.947 0.2 1 798 171 194 SER CA C 61.018 0.2 1 799 171 194 SER CB C 62.373 0.2 1 800 171 194 SER N N 113.584 0.1 1 801 172 195 GLU H H 8.282 0.01 1 802 172 195 GLU C C 178.767 0.2 1 803 172 195 GLU CA C 58.878 0.2 1 804 172 195 GLU CB C 27.879 0.2 1 805 172 195 GLU N N 123.351 0.1 1 806 176 199 VAL HG1 H 0.833 0.01 4 807 176 199 VAL HG2 H 1.166 0.01 4 808 176 199 VAL CG1 C 18.736 0.2 2 809 176 199 VAL CG2 C 21.400 0.2 2 810 177 200 ILE HD1 H 0.448 0.01 1 811 177 200 ILE C C 177.699 0.2 1 812 177 200 ILE CA C 62.640 0.2 1 813 177 200 ILE CB C 36.283 0.2 1 814 177 200 ILE CD1 C 10.634 0.2 1 815 178 201 SER H H 7.393 0.01 1 816 178 201 SER C C 175.361 0.2 1 817 178 201 SER CA C 60.245 0.2 1 818 178 201 SER CB C 63.020 0.2 1 819 178 201 SER N N 115.771 0.1 1 820 179 202 ARG H H 7.296 0.01 1 821 179 202 ARG C C 176.216 0.2 1 822 179 202 ARG CA C 56.056 0.2 1 823 179 202 ARG CB C 29.755 0.2 1 824 179 202 ARG N N 119.707 0.1 1 825 180 203 SER H H 7.592 0.01 1 826 180 203 SER C C 172.638 0.2 1 827 180 203 SER CA C 55.463 0.2 1 828 180 203 SER CB C 63.269 0.2 1 829 180 203 SER N N 115.187 0.1 1 830 189 212 ILE HD1 H 0.692 0.01 1 831 189 212 ILE C C 174.664 0.2 1 832 189 212 ILE CA C 60.430 0.2 1 833 189 212 ILE CB C 38.351 0.2 1 834 189 212 ILE CD1 C 11.108 0.2 1 835 190 213 VAL H H 7.952 0.01 1 836 190 213 VAL HG1 H 0.952 0.01 4 837 190 213 VAL HG2 H 0.908 0.01 4 838 190 213 VAL C C 174.424 0.2 1 839 190 213 VAL CA C 61.071 0.2 1 840 190 213 VAL CB C 32.603 0.2 1 841 190 213 VAL CG1 C 19.542 0.2 2 842 190 213 VAL CG2 C 18.771 0.2 2 843 190 213 VAL N N 124.372 0.1 1 844 191 214 LEU H H 7.771 0.01 1 845 191 214 LEU HD1 H 0.809 0.01 4 846 191 214 LEU HD2 H 0.721 0.01 4 847 191 214 LEU CA C 55.829 0.2 1 848 191 214 LEU CB C 42.366 0.2 1 849 191 214 LEU CD1 C 23.738 0.2 2 850 191 214 LEU CD2 C 20.976 0.2 2 851 191 214 LEU N N 130.495 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 5 '5,5,6,6,6' '27,27,27,28,28,28' '36,36,36,37,37,37' '70,70,70,71,71,71' '89,89,89,90,90,90' '125,125,125,126,126,126' '134,134,134,135,135,135' '178,178,178,179,179,179' '187,187,187,188,188,188' '218,218,218,219,219,219' '241,241,241,242,242,242' '265,265,265,266,266,266' '299,299,299,311,311,311' '312,312,312,328,328,328' '329,329,329,390,390,390' '391,391,391,442,442,442' '443,443,443,476,476,476' '477,477,477,490,490,490' '491,491,491,499,499,499' '500,500,500,511,511,511' '512,512,512,633,633,633' '634,634,634,657,657,657' '667,667,667,668,668,668' '671,671,671,672,672,672' '689,689,689,690,690,690' '728,728,728,729,729,729' '746,746,746,747,747,747' '779,779,779,780,780,780' '789,789,789,790,790,790' '806,806,806,807,807,807' '836,836,836,837,837,837' '845,845,845,846,846,846' stop_ save_