data_11212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first ig-like domain of Myosin-binding protein C, slow-type ; _BMRB_accession_number 11212 _BMRB_flat_file_name bmr11212.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Nagashima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 747 "13C chemical shifts" 550 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the first ig-like domain of Myosin-binding protein C, slow-type ; _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 Qin X. . . 2 Nagashima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Myosin-binding protein C, slow-type' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IG domain of Myosin-binding protein C, slow-type' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'IG domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSSGSSGILFIEKPQGGTVK VGEDITFIAKVKAEDLLRKP TIKWFKGKWMDLASKAGKHL QLKETFERHSRVYTFEMQII KAKDNFAGNYRCEVTYKDKF DSCSFDLEVHESTGTTPNID SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ILE 9 LEU 10 PHE 11 ILE 12 GLU 13 LYS 14 PRO 15 GLN 16 GLY 17 GLY 18 THR 19 VAL 20 LYS 21 VAL 22 GLY 23 GLU 24 ASP 25 ILE 26 THR 27 PHE 28 ILE 29 ALA 30 LYS 31 VAL 32 LYS 33 ALA 34 GLU 35 ASP 36 LEU 37 LEU 38 ARG 39 LYS 40 PRO 41 THR 42 ILE 43 LYS 44 TRP 45 PHE 46 LYS 47 GLY 48 LYS 49 TRP 50 MET 51 ASP 52 LEU 53 ALA 54 SER 55 LYS 56 ALA 57 GLY 58 LYS 59 HIS 60 LEU 61 GLN 62 LEU 63 LYS 64 GLU 65 THR 66 PHE 67 GLU 68 ARG 69 HIS 70 SER 71 ARG 72 VAL 73 TYR 74 THR 75 PHE 76 GLU 77 MET 78 GLN 79 ILE 80 ILE 81 LYS 82 ALA 83 LYS 84 ASP 85 ASN 86 PHE 87 ALA 88 GLY 89 ASN 90 TYR 91 ARG 92 CYS 93 GLU 94 VAL 95 THR 96 TYR 97 LYS 98 ASP 99 LYS 100 PHE 101 ASP 102 SER 103 CYS 104 SER 105 PHE 106 ASP 107 LEU 108 GLU 109 VAL 110 HIS 111 GLU 112 SER 113 THR 114 GLY 115 THR 116 THR 117 PRO 118 ASN 119 ILE 120 ASP 121 SER 122 GLY 123 PRO 124 SER 125 SER 126 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2DAV "Solution Structure Of The First Ig-Like Domain Of Myosin- Binding Protein C, Slow-Type" 100.00 126 100.00 100.00 8.55e-87 DBJ BAF85665 "unnamed protein product [Homo sapiens]" 89.68 1148 100.00 100.00 2.04e-70 DBJ BAG51755 "unnamed protein product [Homo sapiens]" 89.68 467 100.00 100.00 2.58e-74 DBJ BAG59277 "unnamed protein product [Homo sapiens]" 89.68 1173 99.12 100.00 1.47e-69 DBJ BAH13954 "unnamed protein product [Homo sapiens]" 89.68 1139 100.00 100.00 3.13e-70 EMBL CAD38625 "hypothetical protein [Homo sapiens]" 89.68 1148 100.00 100.00 2.04e-70 EMBL CAD38925 "hypothetical protein [Homo sapiens]" 89.68 1148 100.00 100.00 2.08e-70 EMBL CAD89907 "hypothetical protein [Homo sapiens]" 89.68 1171 100.00 100.00 2.57e-70 EMBL CAD89927 "hypothetical protein [Homo sapiens]" 89.68 1171 100.00 100.00 2.65e-70 EMBL CAD91144 "hypothetical protein [Homo sapiens]" 89.68 1171 100.00 100.00 2.62e-70 GB AAI43504 "MYBPC1 protein [Homo sapiens]" 89.68 1146 100.00 100.00 2.80e-70 GB AAI43505 "MYBPC1 protein [Homo sapiens]" 89.68 1134 100.00 100.00 2.62e-70 GB ACE86664 "myosin binding protein C, slow type protein [synthetic construct]" 89.68 1171 100.00 100.00 2.65e-70 GB ACE87348 "myosin binding protein C, slow type protein [synthetic construct]" 89.68 1171 100.00 100.00 2.65e-70 GB EAW97664 "myosin binding protein C, slow type, isoform CRA_b [Homo sapiens]" 89.68 1164 100.00 100.00 2.82e-70 REF NP_001241647 "myosin-binding protein C, slow-type isoform 5 [Homo sapiens]" 89.68 1173 100.00 100.00 2.45e-70 REF NP_001241648 "myosin-binding protein C, slow-type isoform 6 [Homo sapiens]" 89.68 1146 100.00 100.00 2.80e-70 REF NP_001241649 "myosin-binding protein C, slow-type isoform 7 [Homo sapiens]" 89.68 1134 100.00 100.00 2.62e-70 REF NP_002456 "myosin-binding protein C, slow-type isoform 1 [Homo sapiens]" 89.68 1171 100.00 100.00 2.57e-70 REF NP_996555 "myosin-binding protein C, slow-type isoform 2 [Homo sapiens]" 89.68 1148 100.00 100.00 1.97e-70 SP Q00872 "RecName: Full=Myosin-binding protein C, slow-type; Short=Slow MyBP-C; AltName: Full=C-protein, skeletal muscle slow isoform" 89.68 1141 100.00 100.00 1.92e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050302-60 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.32mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.32 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9296 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'IG domain of Myosin-binding protein C, slow-type' _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 6 6 SER HA H 4.555 0.030 1 2 6 6 SER HB2 H 4.005 0.030 2 3 6 6 SER HB3 H 3.951 0.030 2 4 6 6 SER CA C 58.638 0.300 1 5 6 6 SER CB C 64.062 0.300 1 6 7 7 GLY H H 8.613 0.030 1 7 7 7 GLY HA2 H 4.194 0.030 1 8 7 7 GLY HA3 H 4.194 0.030 1 9 7 7 GLY C C 173.347 0.300 1 10 7 7 GLY CA C 45.323 0.300 1 11 7 7 GLY N N 111.097 0.300 1 12 8 8 ILE H H 8.165 0.030 1 13 8 8 ILE HA H 4.190 0.030 1 14 8 8 ILE HB H 1.836 0.030 1 15 8 8 ILE HD1 H 0.853 0.030 1 16 8 8 ILE HG12 H 1.484 0.030 2 17 8 8 ILE HG13 H 1.199 0.030 2 18 8 8 ILE HG2 H 0.889 0.030 1 19 8 8 ILE CA C 61.364 0.300 1 20 8 8 ILE CB C 38.432 0.300 1 21 8 8 ILE CD1 C 13.053 0.300 1 22 8 8 ILE CG1 C 27.443 0.300 1 23 8 8 ILE CG2 C 17.502 0.300 1 24 8 8 ILE N N 120.091 0.300 1 25 9 9 LEU H H 9.307 0.030 1 26 9 9 LEU HA H 4.584 0.030 1 27 9 9 LEU HB2 H 2.705 0.030 2 28 9 9 LEU HB3 H 2.088 0.030 2 29 9 9 LEU HD1 H 0.757 0.030 1 30 9 9 LEU HD2 H 0.906 0.030 1 31 9 9 LEU HG H 1.450 0.030 1 32 9 9 LEU C C 176.194 0.300 1 33 9 9 LEU CA C 54.942 0.300 1 34 9 9 LEU CD1 C 25.942 0.300 2 35 9 9 LEU CD2 C 24.038 0.300 2 36 9 9 LEU CG C 26.945 0.300 1 37 10 10 PHE H H 8.076 0.030 1 38 10 10 PHE HA H 4.706 0.030 1 39 10 10 PHE HB2 H 2.806 0.030 1 40 10 10 PHE HB3 H 2.806 0.030 1 41 10 10 PHE HD1 H 7.298 0.030 1 42 10 10 PHE HD2 H 7.298 0.030 1 43 10 10 PHE HE1 H 6.848 0.030 1 44 10 10 PHE HE2 H 6.848 0.030 1 45 10 10 PHE C C 175.170 0.300 1 46 10 10 PHE CA C 53.420 0.300 1 47 10 10 PHE CB C 39.413 0.300 1 48 10 10 PHE CD1 C 132.015 0.300 1 49 10 10 PHE CD2 C 132.015 0.300 1 50 10 10 PHE CE1 C 130.481 0.300 1 51 10 10 PHE CE2 C 130.481 0.300 1 52 11 11 ILE H H 8.243 0.030 1 53 11 11 ILE HA H 4.301 0.030 1 54 11 11 ILE HB H 1.814 0.030 1 55 11 11 ILE HD1 H 0.868 0.030 1 56 11 11 ILE HG12 H 1.439 0.030 1 57 11 11 ILE HG13 H 1.439 0.030 1 58 11 11 ILE HG2 H 0.992 0.030 1 59 11 11 ILE C C 175.861 0.300 1 60 11 11 ILE CA C 62.072 0.300 1 61 11 11 ILE CB C 38.429 0.300 1 62 11 11 ILE CD1 C 13.960 0.300 1 63 11 11 ILE CG1 C 27.796 0.300 1 64 11 11 ILE CG2 C 17.738 0.300 1 65 11 11 ILE N N 121.534 0.300 1 66 12 12 GLU H H 7.541 0.030 1 67 12 12 GLU HA H 4.542 0.030 1 68 12 12 GLU HB2 H 1.877 0.030 2 69 12 12 GLU HB3 H 1.780 0.030 2 70 12 12 GLU HG2 H 2.222 0.030 2 71 12 12 GLU HG3 H 2.170 0.030 2 72 12 12 GLU C C 174.658 0.300 1 73 12 12 GLU CA C 56.493 0.300 1 74 12 12 GLU CB C 33.428 0.300 1 75 12 12 GLU CG C 36.076 0.300 1 76 13 13 LYS H H 8.748 0.030 1 77 13 13 LYS HA H 4.504 0.030 1 78 13 13 LYS HB2 H 1.564 0.030 2 79 13 13 LYS HB3 H 1.399 0.030 2 80 13 13 LYS HD2 H 1.538 0.030 1 81 13 13 LYS HD3 H 1.538 0.030 1 82 13 13 LYS HE2 H 2.806 0.030 1 83 13 13 LYS HE3 H 2.806 0.030 1 84 13 13 LYS HG2 H 1.197 0.030 2 85 13 13 LYS HG3 H 0.779 0.030 2 86 13 13 LYS C C 173.630 0.300 1 87 13 13 LYS CA C 53.300 0.300 1 88 13 13 LYS CB C 33.359 0.300 1 89 13 13 LYS CD C 29.623 0.300 1 90 13 13 LYS CE C 42.014 0.300 1 91 13 13 LYS CG C 24.877 0.300 1 92 13 13 LYS N N 124.842 0.300 1 93 14 14 PRO HA H 4.615 0.030 1 94 14 14 PRO HB2 H 1.609 0.030 2 95 14 14 PRO HB3 H 0.741 0.030 2 96 14 14 PRO HD2 H 3.288 0.030 2 97 14 14 PRO HD3 H 3.311 0.030 2 98 14 14 PRO HG2 H 1.693 0.030 1 99 14 14 PRO HG3 H 1.693 0.030 1 100 14 14 PRO C C 175.095 0.300 1 101 14 14 PRO CA C 62.266 0.300 1 102 14 14 PRO CB C 31.717 0.300 1 103 14 14 PRO CD C 49.847 0.300 1 104 14 14 PRO CG C 28.016 0.300 1 105 15 15 GLN H H 8.361 0.030 1 106 15 15 GLN HA H 4.583 0.030 1 107 15 15 GLN HB2 H 2.276 0.030 2 108 15 15 GLN HB3 H 2.007 0.030 2 109 15 15 GLN HE21 H 7.611 0.030 2 110 15 15 GLN HE22 H 6.920 0.030 2 111 15 15 GLN HG2 H 2.521 0.030 1 112 15 15 GLN HG3 H 2.521 0.030 1 113 15 15 GLN C C 175.993 0.300 1 114 15 15 GLN CA C 53.785 0.300 1 115 15 15 GLN CB C 31.670 0.300 1 116 15 15 GLN CG C 33.813 0.300 1 117 15 15 GLN N N 120.155 0.300 1 118 15 15 GLN NE2 N 113.957 0.300 1 119 16 16 GLY H H 8.414 0.030 1 120 16 16 GLY HA2 H 4.507 0.030 2 121 16 16 GLY HA3 H 4.443 0.030 2 122 16 16 GLY C C 173.684 0.300 1 123 16 16 GLY CA C 45.628 0.300 1 124 16 16 GLY N N 107.142 0.300 1 125 17 17 GLY H H 8.410 0.030 1 126 17 17 GLY HA2 H 4.122 0.030 2 127 17 17 GLY HA3 H 4.448 0.030 2 128 17 17 GLY C C 171.813 0.300 1 129 17 17 GLY CA C 45.720 0.300 1 130 17 17 GLY N N 104.979 0.300 1 131 18 18 THR H H 8.453 0.030 1 132 18 18 THR HA H 5.341 0.030 1 133 18 18 THR HB H 3.692 0.030 1 134 18 18 THR HG2 H 0.868 0.030 1 135 18 18 THR C C 174.695 0.300 1 136 18 18 THR CA C 60.333 0.300 1 137 18 18 THR CB C 71.280 0.300 1 138 18 18 THR CG2 C 21.013 0.300 1 139 18 18 THR N N 116.647 0.300 1 140 19 19 VAL H H 8.693 0.030 1 141 19 19 VAL HA H 4.545 0.030 1 142 19 19 VAL HB H 1.790 0.030 1 143 19 19 VAL HG1 H 0.763 0.030 1 144 19 19 VAL HG2 H 0.916 0.030 1 145 19 19 VAL C C 172.217 0.300 1 146 19 19 VAL CA C 58.488 0.300 1 147 19 19 VAL CB C 36.391 0.300 1 148 19 19 VAL CG1 C 21.859 0.300 2 149 19 19 VAL CG2 C 21.404 0.300 2 150 19 19 VAL N N 123.957 0.300 1 151 20 20 LYS H H 8.339 0.030 1 152 20 20 LYS HA H 4.764 0.030 1 153 20 20 LYS HB2 H 1.692 0.030 2 154 20 20 LYS HB3 H 1.442 0.030 2 155 20 20 LYS HD2 H 1.670 0.030 1 156 20 20 LYS HD3 H 1.670 0.030 1 157 20 20 LYS HE2 H 2.988 0.030 1 158 20 20 LYS HE3 H 2.988 0.030 1 159 20 20 LYS HG2 H 1.428 0.030 1 160 20 20 LYS HG3 H 1.428 0.030 1 161 20 20 LYS C C 176.815 0.300 1 162 20 20 LYS CA C 55.108 0.300 1 163 20 20 LYS CB C 33.552 0.300 1 164 20 20 LYS CD C 29.319 0.300 1 165 20 20 LYS CE C 42.099 0.300 1 166 20 20 LYS CG C 25.658 0.300 1 167 20 20 LYS N N 126.046 0.300 1 168 21 21 VAL H H 8.034 0.030 1 169 21 21 VAL HA H 3.378 0.030 1 170 21 21 VAL HB H 1.884 0.030 1 171 21 21 VAL HG1 H 0.923 0.030 1 172 21 21 VAL HG2 H 0.988 0.030 1 173 21 21 VAL C C 177.329 0.300 1 174 21 21 VAL CA C 64.472 0.300 1 175 21 21 VAL CB C 32.092 0.300 1 176 21 21 VAL CG1 C 22.893 0.300 2 177 21 21 VAL CG2 C 21.244 0.300 2 178 21 21 VAL N N 120.504 0.300 1 179 22 22 GLY H H 9.649 0.030 1 180 22 22 GLY HA2 H 4.377 0.030 2 181 22 22 GLY HA3 H 3.328 0.030 2 182 22 22 GLY C C 174.200 0.300 1 183 22 22 GLY CA C 45.042 0.300 1 184 22 22 GLY N N 114.367 0.300 1 185 23 23 GLU H H 8.285 0.030 1 186 23 23 GLU HA H 4.614 0.030 1 187 23 23 GLU HB2 H 2.238 0.030 2 188 23 23 GLU HB3 H 2.169 0.030 2 189 23 23 GLU HG2 H 2.217 0.030 2 190 23 23 GLU HG3 H 2.147 0.030 2 191 23 23 GLU C C 173.853 0.300 1 192 23 23 GLU CA C 55.596 0.300 1 193 23 23 GLU CB C 30.514 0.300 1 194 23 23 GLU CG C 37.290 0.300 1 195 23 23 GLU N N 122.484 0.300 1 196 24 24 ASP H H 8.019 0.030 1 197 24 24 ASP HA H 5.397 0.030 1 198 24 24 ASP HB2 H 2.791 0.030 2 199 24 24 ASP HB3 H 2.468 0.030 2 200 24 24 ASP C C 176.235 0.300 1 201 24 24 ASP CA C 52.661 0.300 1 202 24 24 ASP CB C 42.590 0.300 1 203 24 24 ASP N N 117.716 0.300 1 204 25 25 ILE H H 8.811 0.030 1 205 25 25 ILE HA H 4.340 0.030 1 206 25 25 ILE HB H 1.580 0.030 1 207 25 25 ILE HD1 H 0.592 0.030 1 208 25 25 ILE HG12 H 0.027 0.030 2 209 25 25 ILE HG13 H 1.260 0.030 2 210 25 25 ILE HG2 H 0.663 0.030 1 211 25 25 ILE C C 170.863 0.300 1 212 25 25 ILE CA C 61.072 0.300 1 213 25 25 ILE CB C 40.797 0.300 1 214 25 25 ILE CD1 C 14.374 0.300 1 215 25 25 ILE CG1 C 28.192 0.300 1 216 25 25 ILE CG2 C 14.790 0.300 1 217 25 25 ILE N N 119.963 0.300 1 218 26 26 THR H H 7.927 0.030 1 219 26 26 THR HA H 4.869 0.030 1 220 26 26 THR HB H 3.659 0.030 1 221 26 26 THR HG2 H 0.970 0.030 1 222 26 26 THR C C 172.730 0.300 1 223 26 26 THR CA C 61.045 0.300 1 224 26 26 THR CB C 70.826 0.300 1 225 26 26 THR CG2 C 22.522 0.300 1 226 26 26 THR N N 122.571 0.300 1 227 27 27 PHE H H 9.071 0.030 1 228 27 27 PHE HA H 4.644 0.030 1 229 27 27 PHE HB2 H 2.549 0.030 1 230 27 27 PHE HB3 H 2.549 0.030 1 231 27 27 PHE HD1 H 6.935 0.030 1 232 27 27 PHE HD2 H 6.935 0.030 1 233 27 27 PHE HE1 H 7.048 0.030 1 234 27 27 PHE HE2 H 7.048 0.030 1 235 27 27 PHE HZ H 7.033 0.030 1 236 27 27 PHE C C 174.077 0.300 1 237 27 27 PHE CA C 56.661 0.300 1 238 27 27 PHE CB C 41.401 0.300 1 239 27 27 PHE CD1 C 132.687 0.300 1 240 27 27 PHE CD2 C 132.687 0.300 1 241 27 27 PHE CE1 C 130.219 0.300 1 242 27 27 PHE CE2 C 130.219 0.300 1 243 27 27 PHE CZ C 128.422 0.300 1 244 27 27 PHE N N 127.155 0.300 1 245 28 28 ILE H H 8.410 0.030 1 246 28 28 ILE HA H 5.104 0.030 1 247 28 28 ILE HB H 1.670 0.030 1 248 28 28 ILE HD1 H 0.725 0.030 1 249 28 28 ILE HG12 H 1.357 0.030 2 250 28 28 ILE HG13 H 0.953 0.030 2 251 28 28 ILE HG2 H 0.735 0.030 1 252 28 28 ILE C C 174.039 0.300 1 253 28 28 ILE CA C 60.115 0.300 1 254 28 28 ILE CB C 41.467 0.300 1 255 28 28 ILE CD1 C 13.276 0.300 1 256 28 28 ILE CG1 C 28.064 0.300 1 257 28 28 ILE CG2 C 18.856 0.300 1 258 28 28 ILE N N 121.568 0.300 1 259 29 29 ALA H H 9.324 0.030 1 260 29 29 ALA HA H 4.997 0.030 1 261 29 29 ALA HB H 1.429 0.030 1 262 29 29 ALA C C 176.477 0.300 1 263 29 29 ALA CA C 49.706 0.300 1 264 29 29 ALA CB C 23.526 0.300 1 265 29 29 ALA N N 126.109 0.300 1 266 30 30 LYS H H 8.759 0.030 1 267 30 30 LYS HA H 5.972 0.030 1 268 30 30 LYS HB2 H 1.583 0.030 1 269 30 30 LYS HB3 H 1.583 0.030 1 270 30 30 LYS HD2 H 1.468 0.030 1 271 30 30 LYS HD3 H 1.468 0.030 1 272 30 30 LYS HE2 H 2.804 0.030 1 273 30 30 LYS HE3 H 2.804 0.030 1 274 30 30 LYS HG2 H 1.152 0.030 2 275 30 30 LYS HG3 H 1.716 0.030 2 276 30 30 LYS CA C 55.136 0.300 1 277 30 30 LYS CB C 37.616 0.300 1 278 30 30 LYS CD C 29.718 0.300 1 279 30 30 LYS CE C 42.266 0.300 1 280 30 30 LYS CG C 26.006 0.300 1 281 31 31 VAL H H 9.106 0.030 1 282 31 31 VAL HA H 4.649 0.030 1 283 31 31 VAL HB H 1.871 0.030 1 284 31 31 VAL HG1 H 0.772 0.030 1 285 31 31 VAL HG2 H 0.703 0.030 1 286 31 31 VAL CA C 60.729 0.300 1 287 31 31 VAL CB C 37.660 0.300 1 288 31 31 VAL CG1 C 21.534 0.300 2 289 31 31 VAL CG2 C 20.828 0.300 2 290 31 31 VAL N N 121.986 0.300 1 291 32 32 LYS H H 8.845 0.030 1 292 32 32 LYS HA H 4.823 0.030 1 293 32 32 LYS HB2 H 1.969 0.030 2 294 32 32 LYS HB3 H 1.609 0.030 2 295 32 32 LYS HD2 H 1.721 0.030 2 296 32 32 LYS HD3 H 1.679 0.030 2 297 32 32 LYS HE2 H 2.955 0.030 1 298 32 32 LYS HE3 H 2.955 0.030 1 299 32 32 LYS HG2 H 1.461 0.030 2 300 32 32 LYS HG3 H 1.430 0.030 2 301 32 32 LYS CA C 56.041 0.300 1 302 32 32 LYS CB C 33.959 0.300 1 303 32 32 LYS CD C 29.388 0.300 1 304 32 32 LYS CE C 42.090 0.300 1 305 32 32 LYS CG C 25.062 0.300 1 306 33 33 ALA H H 8.939 0.030 1 307 33 33 ALA HA H 4.469 0.030 1 308 33 33 ALA HB H 1.352 0.030 1 309 33 33 ALA C C 176.262 0.300 1 310 33 33 ALA CA C 50.844 0.300 1 311 33 33 ALA CB C 20.992 0.300 1 312 33 33 ALA N N 129.766 0.300 1 313 34 34 GLU H H 8.588 0.030 1 314 34 34 GLU HA H 4.186 0.030 1 315 34 34 GLU HB2 H 2.182 0.030 2 316 34 34 GLU HB3 H 2.017 0.030 2 317 34 34 GLU HG2 H 2.400 0.030 2 318 34 34 GLU HG3 H 2.355 0.030 2 319 34 34 GLU C C 175.911 0.300 1 320 34 34 GLU CA C 58.091 0.300 1 321 34 34 GLU CB C 30.728 0.300 1 322 34 34 GLU CG C 36.547 0.300 1 323 34 34 GLU N N 119.194 0.300 1 324 35 35 ASP H H 7.819 0.030 1 325 35 35 ASP HA H 4.687 0.030 1 326 35 35 ASP HB2 H 3.068 0.030 2 327 35 35 ASP HB3 H 2.791 0.030 2 328 35 35 ASP C C 176.359 0.300 1 329 35 35 ASP CA C 53.230 0.300 1 330 35 35 ASP CB C 41.410 0.300 1 331 35 35 ASP N N 115.927 0.300 1 332 36 36 LEU H H 8.589 0.030 1 333 36 36 LEU HA H 4.420 0.030 1 334 36 36 LEU HB2 H 1.721 0.030 1 335 36 36 LEU HB3 H 1.721 0.030 1 336 36 36 LEU HD1 H 0.993 0.030 1 337 36 36 LEU HD2 H 1.007 0.030 1 338 36 36 LEU HG H 1.782 0.030 1 339 36 36 LEU C C 177.870 0.300 1 340 36 36 LEU CA C 55.723 0.300 1 341 36 36 LEU CB C 41.675 0.300 1 342 36 36 LEU CD1 C 25.306 0.300 2 343 36 36 LEU CD2 C 23.149 0.300 2 344 36 36 LEU CG C 27.330 0.300 1 345 36 36 LEU N N 121.893 0.300 1 346 37 37 LEU H H 8.482 0.030 1 347 37 37 LEU HA H 4.317 0.030 1 348 37 37 LEU HB2 H 1.844 0.030 2 349 37 37 LEU HB3 H 1.577 0.030 2 350 37 37 LEU HD1 H 0.929 0.030 1 351 37 37 LEU HD2 H 0.848 0.030 1 352 37 37 LEU HG H 1.616 0.030 1 353 37 37 LEU C C 177.351 0.300 1 354 37 37 LEU CA C 55.878 0.300 1 355 37 37 LEU CB C 42.222 0.300 1 356 37 37 LEU CD1 C 24.975 0.300 2 357 37 37 LEU CD2 C 22.842 0.300 2 358 37 37 LEU CG C 27.322 0.300 1 359 37 37 LEU N N 119.417 0.300 1 360 38 38 ARG H H 7.670 0.030 1 361 38 38 ARG HA H 4.614 0.030 1 362 38 38 ARG HB2 H 1.816 0.030 2 363 38 38 ARG HB3 H 1.616 0.030 2 364 38 38 ARG HD2 H 3.143 0.030 1 365 38 38 ARG HD3 H 3.143 0.030 1 366 38 38 ARG HG2 H 1.537 0.030 2 367 38 38 ARG HG3 H 1.496 0.030 2 368 38 38 ARG C C 174.880 0.300 1 369 38 38 ARG CA C 53.954 0.300 1 370 38 38 ARG CB C 31.775 0.300 1 371 38 38 ARG CD C 42.773 0.300 1 372 38 38 ARG CG C 26.815 0.300 1 373 38 38 ARG N N 118.628 0.300 1 374 39 39 LYS H H 8.598 0.030 1 375 39 39 LYS HA H 4.644 0.030 1 376 39 39 LYS HB2 H 1.609 0.030 2 377 39 39 LYS HB3 H 1.518 0.030 2 378 39 39 LYS HD2 H 1.640 0.030 1 379 39 39 LYS HD3 H 1.640 0.030 1 380 39 39 LYS HE2 H 2.972 0.030 2 381 39 39 LYS HE3 H 2.894 0.030 2 382 39 39 LYS HG2 H 1.431 0.030 2 383 39 39 LYS HG3 H 1.222 0.030 2 384 39 39 LYS C C 168.983 0.300 1 385 39 39 LYS CA C 53.600 0.300 1 386 39 39 LYS CB C 32.713 0.300 1 387 39 39 LYS CD C 29.226 0.300 1 388 39 39 LYS CE C 41.689 0.300 1 389 39 39 LYS CG C 23.131 0.300 1 390 39 39 LYS N N 122.847 0.300 1 391 40 40 PRO HA H 5.107 0.030 1 392 40 40 PRO HB2 H 1.764 0.030 2 393 40 40 PRO HB3 H 1.500 0.030 2 394 40 40 PRO HD2 H 3.050 0.030 2 395 40 40 PRO HD3 H 2.501 0.030 2 396 40 40 PRO HG2 H 1.334 0.030 2 397 40 40 PRO HG3 H 1.083 0.030 2 398 40 40 PRO C C 174.918 0.300 1 399 40 40 PRO CA C 62.003 0.300 1 400 40 40 PRO CB C 31.792 0.300 1 401 40 40 PRO CD C 50.301 0.300 1 402 40 40 PRO CG C 26.579 0.300 1 403 41 41 THR H H 8.778 0.030 1 404 41 41 THR HA H 4.548 0.030 1 405 41 41 THR HB H 4.147 0.030 1 406 41 41 THR HG2 H 1.115 0.030 1 407 41 41 THR C C 175.695 0.300 1 408 41 41 THR CA C 60.243 0.300 1 409 41 41 THR CB C 70.786 0.300 1 410 41 41 THR CG2 C 21.664 0.300 1 411 41 41 THR N N 112.985 0.300 1 412 42 42 ILE H H 8.393 0.030 1 413 42 42 ILE HA H 4.990 0.030 1 414 42 42 ILE HB H -0.058 0.030 1 415 42 42 ILE HD1 H -0.101 0.030 1 416 42 42 ILE HG12 H -0.002 0.030 2 417 42 42 ILE HG13 H 0.581 0.030 2 418 42 42 ILE HG2 H 0.502 0.030 1 419 42 42 ILE CA C 57.253 0.300 1 420 42 42 ILE CB C 43.349 0.300 1 421 42 42 ILE CD1 C 15.214 0.300 1 422 42 42 ILE CG1 C 29.241 0.300 1 423 42 42 ILE CG2 C 17.665 0.300 1 424 42 42 ILE N N 123.996 0.300 1 425 43 43 LYS H H 8.422 0.030 1 426 43 43 LYS HA H 4.505 0.030 1 427 43 43 LYS HB2 H 1.572 0.030 2 428 43 43 LYS HB3 H 1.304 0.030 2 429 43 43 LYS HD2 H 1.726 0.030 1 430 43 43 LYS HD3 H 1.726 0.030 1 431 43 43 LYS HE2 H 2.961 0.030 2 432 43 43 LYS HE3 H 2.926 0.030 2 433 43 43 LYS HG2 H 1.272 0.030 2 434 43 43 LYS HG3 H 1.397 0.030 2 435 43 43 LYS C C 173.568 0.300 1 436 43 43 LYS CA C 55.088 0.300 1 437 43 43 LYS CB C 38.070 0.300 1 438 43 43 LYS CD C 29.422 0.300 1 439 43 43 LYS CE C 42.324 0.300 1 440 43 43 LYS CG C 25.395 0.300 1 441 44 44 TRP H H 9.340 0.030 1 442 44 44 TRP HA H 5.286 0.030 1 443 44 44 TRP HB2 H 3.249 0.030 2 444 44 44 TRP HB3 H 2.942 0.030 2 445 44 44 TRP HD1 H 7.037 0.030 1 446 44 44 TRP HE1 H 10.824 0.030 1 447 44 44 TRP HE3 H 7.568 0.030 1 448 44 44 TRP HH2 H 6.662 0.030 1 449 44 44 TRP HZ2 H 7.080 0.030 1 450 44 44 TRP HZ3 H 6.742 0.030 1 451 44 44 TRP C C 174.837 0.300 1 452 44 44 TRP CA C 55.063 0.300 1 453 44 44 TRP CB C 31.847 0.300 1 454 44 44 TRP CD1 C 128.708 0.300 1 455 44 44 TRP CE3 C 119.827 0.300 1 456 44 44 TRP CH2 C 123.424 0.300 1 457 44 44 TRP CZ2 C 114.615 0.300 1 458 44 44 TRP CZ3 C 120.160 0.300 1 459 44 44 TRP N N 123.863 0.300 1 460 44 44 TRP NE1 N 131.313 0.300 1 461 45 45 PHE H H 9.477 0.030 1 462 45 45 PHE HA H 5.653 0.030 1 463 45 45 PHE HB2 H 2.674 0.030 2 464 45 45 PHE HB3 H 2.488 0.030 2 465 45 45 PHE HD1 H 6.712 0.030 1 466 45 45 PHE HD2 H 6.712 0.030 1 467 45 45 PHE HE1 H 7.131 0.030 1 468 45 45 PHE HE2 H 7.131 0.030 1 469 45 45 PHE HZ H 7.193 0.030 1 470 45 45 PHE C C 175.630 0.300 1 471 45 45 PHE CA C 56.043 0.300 1 472 45 45 PHE CB C 44.024 0.300 1 473 45 45 PHE CD1 C 131.084 0.300 1 474 45 45 PHE CD2 C 131.084 0.300 1 475 45 45 PHE CE1 C 131.035 0.300 1 476 45 45 PHE CE2 C 131.035 0.300 1 477 45 45 PHE CZ C 129.326 0.300 1 478 45 45 PHE N N 118.792 0.300 1 479 46 46 LYS H H 8.512 0.030 1 480 46 46 LYS HA H 4.278 0.030 1 481 46 46 LYS HB2 H 1.708 0.030 2 482 46 46 LYS HB3 H 1.277 0.030 2 483 46 46 LYS HD2 H 1.259 0.030 1 484 46 46 LYS HD3 H 1.259 0.030 1 485 46 46 LYS HE2 H 2.501 0.030 2 486 46 46 LYS HE3 H 2.730 0.030 2 487 46 46 LYS HG2 H 1.008 0.030 2 488 46 46 LYS HG3 H 0.086 0.030 2 489 46 46 LYS C C 176.454 0.300 1 490 46 46 LYS CA C 55.218 0.300 1 491 46 46 LYS CB C 35.541 0.300 1 492 46 46 LYS CD C 28.669 0.300 1 493 46 46 LYS CE C 43.224 0.300 1 494 46 46 LYS CG C 25.650 0.300 1 495 46 46 LYS N N 120.015 0.300 1 496 47 47 GLY H H 8.477 0.030 1 497 47 47 GLY HA2 H 3.871 0.030 2 498 47 47 GLY HA3 H 3.558 0.030 2 499 47 47 GLY C C 173.651 0.300 1 500 47 47 GLY CA C 45.279 0.300 1 501 47 47 GLY N N 115.425 0.300 1 502 48 48 LYS H H 8.232 0.030 1 503 48 48 LYS HA H 3.535 0.030 1 504 48 48 LYS HB2 H 1.072 0.030 2 505 48 48 LYS HB3 H 0.792 0.030 2 506 48 48 LYS HD2 H 1.298 0.030 1 507 48 48 LYS HD3 H 1.298 0.030 1 508 48 48 LYS HE2 H 2.692 0.030 2 509 48 48 LYS HE3 H 2.656 0.030 2 510 48 48 LYS HG2 H 0.733 0.030 2 511 48 48 LYS HG3 H 0.933 0.030 2 512 48 48 LYS C C 178.541 0.300 1 513 48 48 LYS CA C 59.157 0.300 1 514 48 48 LYS CB C 32.312 0.300 1 515 48 48 LYS CD C 28.759 0.300 1 516 48 48 LYS CE C 41.879 0.300 1 517 48 48 LYS CG C 24.939 0.300 1 518 48 48 LYS N N 120.562 0.300 1 519 49 49 TRP H H 8.203 0.030 1 520 49 49 TRP HA H 4.935 0.030 1 521 49 49 TRP HB2 H 3.449 0.030 2 522 49 49 TRP HB3 H 3.122 0.030 2 523 49 49 TRP HD1 H 7.140 0.030 1 524 49 49 TRP HE1 H 10.117 0.030 1 525 49 49 TRP HE3 H 7.509 0.030 1 526 49 49 TRP HH2 H 7.137 0.030 1 527 49 49 TRP HZ2 H 7.415 0.030 1 528 49 49 TRP HZ3 H 7.050 0.030 1 529 49 49 TRP C C 176.343 0.300 1 530 49 49 TRP CA C 56.496 0.300 1 531 49 49 TRP CB C 31.799 0.300 1 532 49 49 TRP CD1 C 127.389 0.300 1 533 49 49 TRP CE3 C 121.027 0.300 1 534 49 49 TRP CH2 C 124.520 0.300 1 535 49 49 TRP CZ2 C 114.427 0.300 1 536 49 49 TRP CZ3 C 121.787 0.300 1 537 49 49 TRP N N 113.585 0.300 1 538 49 49 TRP NE1 N 128.867 0.300 1 539 50 50 MET H H 7.413 0.030 1 540 50 50 MET HA H 4.509 0.030 1 541 50 50 MET HB2 H 2.551 0.030 2 542 50 50 MET HB3 H 1.975 0.030 2 543 50 50 MET HE H 2.062 0.030 1 544 50 50 MET HG2 H 2.437 0.030 2 545 50 50 MET HG3 H 2.219 0.030 2 546 50 50 MET C C 173.573 0.300 1 547 50 50 MET CA C 56.615 0.300 1 548 50 50 MET CB C 32.757 0.300 1 549 50 50 MET CE C 16.935 0.300 1 550 50 50 MET CG C 31.596 0.300 1 551 50 50 MET N N 120.356 0.300 1 552 51 51 ASP H H 8.418 0.030 1 553 51 51 ASP HA H 4.325 0.030 1 554 51 51 ASP HB2 H 2.871 0.030 2 555 51 51 ASP HB3 H 2.552 0.030 2 556 51 51 ASP C C 178.148 0.300 1 557 51 51 ASP CA C 53.620 0.300 1 558 51 51 ASP CB C 40.943 0.300 1 559 51 51 ASP N N 128.827 0.300 1 560 52 52 LEU H H 9.075 0.030 1 561 52 52 LEU HA H 3.963 0.030 1 562 52 52 LEU HB2 H 1.673 0.030 2 563 52 52 LEU HB3 H 1.622 0.030 2 564 52 52 LEU HD1 H 1.088 0.030 1 565 52 52 LEU HD2 H 0.826 0.030 1 566 52 52 LEU HG H 1.792 0.030 1 567 52 52 LEU C C 178.250 0.300 1 568 52 52 LEU CA C 56.739 0.300 1 569 52 52 LEU CB C 40.887 0.300 1 570 52 52 LEU CD1 C 26.298 0.300 2 571 52 52 LEU CD2 C 22.650 0.300 2 572 52 52 LEU CG C 27.029 0.300 1 573 52 52 LEU N N 129.100 0.300 1 574 53 53 ALA H H 8.724 0.030 1 575 53 53 ALA HA H 4.020 0.030 1 576 53 53 ALA HB H 1.481 0.030 1 577 53 53 ALA C C 180.748 0.300 1 578 53 53 ALA CA C 55.584 0.300 1 579 53 53 ALA CB C 17.980 0.300 1 580 53 53 ALA N N 122.438 0.300 1 581 54 54 SER H H 7.893 0.030 1 582 54 54 SER HA H 4.429 0.030 1 583 54 54 SER HB2 H 4.096 0.030 2 584 54 54 SER HB3 H 4.007 0.030 2 585 54 54 SER C C 174.959 0.300 1 586 54 54 SER CA C 59.675 0.300 1 587 54 54 SER CB C 63.508 0.300 1 588 54 54 SER N N 110.385 0.300 1 589 55 55 LYS H H 7.815 0.030 1 590 55 55 LYS HA H 4.530 0.030 1 591 55 55 LYS HB2 H 2.025 0.030 2 592 55 55 LYS HB3 H 1.742 0.030 2 593 55 55 LYS HD2 H 1.577 0.030 2 594 55 55 LYS HD3 H 1.602 0.030 2 595 55 55 LYS HE2 H 2.898 0.030 2 596 55 55 LYS HE3 H 2.987 0.030 2 597 55 55 LYS HG2 H 1.398 0.030 1 598 55 55 LYS HG3 H 1.398 0.030 1 599 55 55 LYS C C 175.563 0.300 1 600 55 55 LYS CA C 53.910 0.300 1 601 55 55 LYS CB C 32.123 0.300 1 602 55 55 LYS CD C 27.967 0.300 1 603 55 55 LYS CE C 42.137 0.300 1 604 55 55 LYS CG C 24.151 0.300 1 605 55 55 LYS N N 120.861 0.300 1 606 56 56 ALA H H 7.141 0.030 1 607 56 56 ALA HA H 4.306 0.030 1 608 56 56 ALA HB H 1.467 0.030 1 609 56 56 ALA C C 177.873 0.300 1 610 56 56 ALA CA C 52.852 0.300 1 611 56 56 ALA CB C 18.847 0.300 1 612 56 56 ALA N N 122.780 0.300 1 613 57 57 GLY H H 9.179 0.030 1 614 57 57 GLY HA2 H 3.923 0.030 2 615 57 57 GLY HA3 H 4.284 0.030 2 616 57 57 GLY CA C 46.393 0.300 1 617 57 57 GLY N N 110.485 0.300 1 618 58 58 LYS H H 7.064 0.030 1 619 58 58 LYS HA H 3.943 0.030 1 620 58 58 LYS HB2 H 1.714 0.030 2 621 58 58 LYS HB3 H 1.563 0.030 2 622 58 58 LYS HD2 H 1.601 0.030 1 623 58 58 LYS HD3 H 1.601 0.030 1 624 58 58 LYS HE2 H 2.925 0.030 1 625 58 58 LYS HE3 H 2.925 0.030 1 626 58 58 LYS HG2 H 1.185 0.030 2 627 58 58 LYS HG3 H 1.079 0.030 2 628 58 58 LYS C C 176.866 0.300 1 629 58 58 LYS CA C 58.710 0.300 1 630 58 58 LYS CB C 32.709 0.300 1 631 58 58 LYS CD C 29.118 0.300 1 632 58 58 LYS CE C 42.005 0.300 1 633 58 58 LYS CG C 24.570 0.300 1 634 59 59 HIS H H 8.352 0.030 1 635 59 59 HIS HA H 5.124 0.030 1 636 59 59 HIS HB2 H 3.607 0.030 2 637 59 59 HIS HB3 H 3.015 0.030 2 638 59 59 HIS HD2 H 7.066 0.030 1 639 59 59 HIS HE1 H 7.939 0.030 1 640 59 59 HIS C C 174.214 0.300 1 641 59 59 HIS CA C 56.076 0.300 1 642 59 59 HIS CB C 30.917 0.300 1 643 59 59 HIS CD2 C 127.196 0.300 1 644 59 59 HIS CE1 C 138.727 0.300 1 645 59 59 HIS N N 112.515 0.300 1 646 60 60 LEU H H 7.263 0.030 1 647 60 60 LEU HA H 5.448 0.030 1 648 60 60 LEU HB2 H 1.559 0.030 2 649 60 60 LEU HB3 H 1.417 0.030 2 650 60 60 LEU HD1 H 0.758 0.030 1 651 60 60 LEU HD2 H 0.663 0.030 1 652 60 60 LEU HG H 1.316 0.030 1 653 60 60 LEU C C 174.977 0.300 1 654 60 60 LEU CA C 54.666 0.300 1 655 60 60 LEU CB C 45.076 0.300 1 656 60 60 LEU CD1 C 25.948 0.300 2 657 60 60 LEU CD2 C 25.709 0.300 2 658 60 60 LEU CG C 27.853 0.300 1 659 60 60 LEU N N 122.688 0.300 1 660 61 61 GLN H H 9.062 0.030 1 661 61 61 GLN HA H 4.696 0.030 1 662 61 61 GLN HB2 H 2.002 0.030 2 663 61 61 GLN HB3 H 1.842 0.030 2 664 61 61 GLN HE21 H 6.992 0.030 2 665 61 61 GLN HE22 H 7.536 0.030 2 666 61 61 GLN HG2 H 2.255 0.030 2 667 61 61 GLN HG3 H 2.222 0.030 2 668 61 61 GLN C C 173.644 0.300 1 669 61 61 GLN CA C 54.187 0.300 1 670 61 61 GLN CB C 33.141 0.300 1 671 61 61 GLN CG C 33.982 0.300 1 672 61 61 GLN N N 124.354 0.300 1 673 61 61 GLN NE2 N 113.882 0.300 1 674 62 62 LEU H H 8.709 0.030 1 675 62 62 LEU HA H 5.239 0.030 1 676 62 62 LEU HB2 H 1.807 0.030 2 677 62 62 LEU HB3 H 1.589 0.030 2 678 62 62 LEU HD1 H 0.910 0.030 1 679 62 62 LEU HD2 H 0.567 0.030 1 680 62 62 LEU HG H 1.454 0.030 1 681 62 62 LEU C C 176.850 0.300 1 682 62 62 LEU CA C 53.494 0.300 1 683 62 62 LEU CB C 43.051 0.300 1 684 62 62 LEU CD1 C 25.308 0.300 2 685 62 62 LEU CD2 C 24.078 0.300 2 686 62 62 LEU CG C 27.522 0.300 1 687 62 62 LEU N N 123.720 0.300 1 688 63 63 LYS H H 8.863 0.030 1 689 63 63 LYS HA H 4.810 0.030 1 690 63 63 LYS HB2 H 1.748 0.030 2 691 63 63 LYS HB3 H 1.637 0.030 2 692 63 63 LYS HD2 H 1.539 0.030 1 693 63 63 LYS HD3 H 1.539 0.030 1 694 63 63 LYS HE2 H 2.806 0.030 1 695 63 63 LYS HE3 H 2.806 0.030 1 696 63 63 LYS HG2 H 1.308 0.030 1 697 63 63 LYS HG3 H 1.308 0.030 1 698 63 63 LYS C C 174.354 0.300 1 699 63 63 LYS CA C 55.529 0.300 1 700 63 63 LYS CB C 37.098 0.300 1 701 63 63 LYS CD C 29.191 0.300 1 702 63 63 LYS CE C 41.993 0.300 1 703 63 63 LYS CG C 24.877 0.300 1 704 63 63 LYS N N 122.596 0.300 1 705 64 64 GLU H H 8.598 0.030 1 706 64 64 GLU HA H 5.429 0.030 1 707 64 64 GLU HB2 H 2.121 0.030 2 708 64 64 GLU HB3 H 2.175 0.030 2 709 64 64 GLU HG2 H 2.292 0.030 1 710 64 64 GLU HG3 H 2.292 0.030 1 711 64 64 GLU C C 175.382 0.300 1 712 64 64 GLU CA C 54.947 0.300 1 713 64 64 GLU CB C 33.633 0.300 1 714 64 64 GLU CG C 36.042 0.300 1 715 64 64 GLU N N 122.929 0.300 1 716 65 65 THR H H 8.733 0.030 1 717 65 65 THR HA H 4.603 0.030 1 718 65 65 THR HB H 3.998 0.030 1 719 65 65 THR HG2 H 1.158 0.030 1 720 65 65 THR C C 171.864 0.300 1 721 65 65 THR CA C 61.275 0.300 1 722 65 65 THR CB C 72.094 0.300 1 723 65 65 THR CG2 C 21.839 0.300 1 724 65 65 THR N N 117.770 0.300 1 725 66 66 PHE H H 8.697 0.030 1 726 66 66 PHE HA H 4.763 0.030 1 727 66 66 PHE HB2 H 2.590 0.030 1 728 66 66 PHE HB3 H 2.590 0.030 1 729 66 66 PHE HD1 H 6.193 0.030 1 730 66 66 PHE HD2 H 6.193 0.030 1 731 66 66 PHE HE1 H 6.828 0.030 1 732 66 66 PHE HE2 H 6.828 0.030 1 733 66 66 PHE HZ H 6.968 0.030 1 734 66 66 PHE C C 173.452 0.300 1 735 66 66 PHE CA C 54.821 0.300 1 736 66 66 PHE CB C 41.825 0.300 1 737 66 66 PHE CD1 C 131.213 0.300 1 738 66 66 PHE CD2 C 131.213 0.300 1 739 66 66 PHE CE1 C 130.341 0.300 1 740 66 66 PHE CE2 C 130.341 0.300 1 741 66 66 PHE CZ C 128.334 0.300 1 742 66 66 PHE N N 123.955 0.300 1 743 67 67 GLU H H 7.679 0.030 1 744 67 67 GLU HA H 4.264 0.030 1 745 67 67 GLU HB2 H 1.979 0.030 2 746 67 67 GLU HB3 H 1.582 0.030 2 747 67 67 GLU HG2 H 2.173 0.030 2 748 67 67 GLU HG3 H 1.987 0.030 2 749 67 67 GLU C C 174.683 0.300 1 750 67 67 GLU CA C 54.713 0.300 1 751 67 67 GLU CB C 30.617 0.300 1 752 67 67 GLU CG C 37.853 0.300 1 753 67 67 GLU N N 130.807 0.300 1 754 68 68 ARG H H 8.021 0.030 1 755 68 68 ARG HA H 3.141 0.030 1 756 68 68 ARG HB2 H 1.636 0.030 2 757 68 68 ARG HB3 H 1.548 0.030 2 758 68 68 ARG HD2 H 3.159 0.030 1 759 68 68 ARG HD3 H 3.159 0.030 1 760 68 68 ARG HG2 H 1.424 0.030 2 761 68 68 ARG HG3 H 1.305 0.030 2 762 68 68 ARG C C 177.349 0.300 1 763 68 68 ARG CA C 59.055 0.300 1 764 68 68 ARG CB C 30.002 0.300 1 765 68 68 ARG CD C 43.206 0.300 1 766 68 68 ARG CG C 27.066 0.300 1 767 68 68 ARG N N 124.661 0.300 1 768 69 69 HIS H H 8.485 0.030 1 769 69 69 HIS HA H 4.289 0.030 1 770 69 69 HIS HB2 H 3.227 0.030 2 771 69 69 HIS HB3 H 3.074 0.030 2 772 69 69 HIS HD2 H 7.000 0.030 1 773 69 69 HIS HE1 H 7.713 0.030 1 774 69 69 HIS C C 176.941 0.300 1 775 69 69 HIS CA C 59.481 0.300 1 776 69 69 HIS CB C 29.624 0.300 1 777 69 69 HIS CD2 C 119.446 0.300 1 778 69 69 HIS CE1 C 138.578 0.300 1 779 69 69 HIS N N 117.873 0.300 1 780 70 70 SER H H 7.927 0.030 1 781 70 70 SER HA H 4.210 0.030 1 782 70 70 SER HB2 H 3.806 0.030 2 783 70 70 SER HB3 H 3.599 0.030 2 784 70 70 SER C C 174.625 0.300 1 785 70 70 SER CA C 57.868 0.300 1 786 70 70 SER CB C 64.189 0.300 1 787 70 70 SER N N 112.944 0.300 1 788 71 71 ARG H H 7.669 0.030 1 789 71 71 ARG HA H 3.527 0.030 1 790 71 71 ARG HB2 H 2.249 0.030 2 791 71 71 ARG HB3 H 2.097 0.030 2 792 71 71 ARG HD2 H 3.292 0.030 2 793 71 71 ARG HD3 H 3.116 0.030 2 794 71 71 ARG HG2 H 1.583 0.030 1 795 71 71 ARG HG3 H 1.583 0.030 1 796 71 71 ARG C C 173.597 0.300 1 797 71 71 ARG CA C 57.684 0.300 1 798 71 71 ARG CB C 26.621 0.300 1 799 71 71 ARG CD C 44.001 0.300 1 800 71 71 ARG CG C 28.253 0.300 1 801 71 71 ARG N N 117.423 0.300 1 802 72 72 VAL H H 7.075 0.030 1 803 72 72 VAL HA H 4.525 0.030 1 804 72 72 VAL HB H 1.707 0.030 1 805 72 72 VAL HG1 H 0.780 0.030 1 806 72 72 VAL HG2 H 0.707 0.030 1 807 72 72 VAL C C 176.945 0.300 1 808 72 72 VAL CA C 62.077 0.300 1 809 72 72 VAL CB C 34.565 0.300 1 810 72 72 VAL CG1 C 22.436 0.300 2 811 72 72 VAL CG2 C 21.946 0.300 2 812 72 72 VAL N N 117.032 0.300 1 813 73 73 TYR H H 9.463 0.030 1 814 73 73 TYR HA H 4.855 0.030 1 815 73 73 TYR HB2 H 2.602 0.030 2 816 73 73 TYR HB3 H 2.053 0.030 2 817 73 73 TYR HD1 H 6.757 0.030 1 818 73 73 TYR HD2 H 6.757 0.030 1 819 73 73 TYR HE1 H 6.485 0.030 1 820 73 73 TYR HE2 H 6.485 0.030 1 821 73 73 TYR C C 174.870 0.300 1 822 73 73 TYR CA C 58.093 0.300 1 823 73 73 TYR CB C 41.419 0.300 1 824 73 73 TYR CD1 C 132.449 0.300 1 825 73 73 TYR CD2 C 132.449 0.300 1 826 73 73 TYR CE1 C 118.496 0.300 1 827 73 73 TYR CE2 C 118.496 0.300 1 828 73 73 TYR N N 130.486 0.300 1 829 74 74 THR H H 8.927 0.030 1 830 74 74 THR HA H 4.753 0.030 1 831 74 74 THR HB H 3.915 0.030 1 832 74 74 THR HG2 H 1.097 0.030 1 833 74 74 THR C C 173.129 0.300 1 834 74 74 THR CA C 62.431 0.300 1 835 74 74 THR CB C 69.396 0.300 1 836 74 74 THR CG2 C 21.840 0.300 1 837 74 74 THR N N 119.339 0.300 1 838 75 75 PHE H H 9.834 0.030 1 839 75 75 PHE HA H 5.512 0.030 1 840 75 75 PHE HB2 H 3.932 0.030 2 841 75 75 PHE HB3 H 3.071 0.030 2 842 75 75 PHE HD1 H 7.288 0.030 1 843 75 75 PHE HD2 H 7.288 0.030 1 844 75 75 PHE HE1 H 7.027 0.030 1 845 75 75 PHE HE2 H 7.027 0.030 1 846 75 75 PHE HZ H 6.556 0.030 1 847 75 75 PHE C C 174.355 0.300 1 848 75 75 PHE CA C 56.415 0.300 1 849 75 75 PHE CB C 41.549 0.300 1 850 75 75 PHE CD1 C 132.687 0.300 1 851 75 75 PHE CD2 C 132.687 0.300 1 852 75 75 PHE CE1 C 130.186 0.300 1 853 75 75 PHE CE2 C 130.186 0.300 1 854 75 75 PHE CZ C 128.153 0.300 1 855 75 75 PHE N N 129.068 0.300 1 856 76 76 GLU H H 9.384 0.030 1 857 76 76 GLU HA H 5.632 0.030 1 858 76 76 GLU HB2 H 1.841 0.030 2 859 76 76 GLU HB3 H 1.758 0.030 2 860 76 76 GLU HG2 H 1.984 0.030 1 861 76 76 GLU HG3 H 1.984 0.030 1 862 76 76 GLU C C 175.376 0.300 1 863 76 76 GLU CA C 53.930 0.300 1 864 76 76 GLU CB C 34.029 0.300 1 865 76 76 GLU CG C 36.881 0.300 1 866 76 76 GLU N N 120.929 0.300 1 867 77 77 MET H H 8.624 0.030 1 868 77 77 MET HA H 4.404 0.030 1 869 77 77 MET HB2 H 0.792 0.030 2 870 77 77 MET HB3 H -0.551 0.030 2 871 77 77 MET HE H 1.505 0.030 1 872 77 77 MET HG2 H 1.521 0.030 2 873 77 77 MET HG3 H 1.652 0.030 2 874 77 77 MET C C 173.278 0.300 1 875 77 77 MET CA C 54.812 0.300 1 876 77 77 MET CB C 32.428 0.300 1 877 77 77 MET CE C 18.550 0.300 1 878 77 77 MET CG C 32.072 0.300 1 879 77 77 MET N N 125.102 0.300 1 880 78 78 GLN H H 9.153 0.030 1 881 78 78 GLN HA H 4.848 0.030 1 882 78 78 GLN HB2 H 1.903 0.030 2 883 78 78 GLN HB3 H 1.809 0.030 2 884 78 78 GLN HE21 H 7.066 0.030 2 885 78 78 GLN HE22 H 6.465 0.030 2 886 78 78 GLN HG2 H 2.073 0.030 1 887 78 78 GLN HG3 H 2.073 0.030 1 888 78 78 GLN C C 174.493 0.300 1 889 78 78 GLN CA C 54.127 0.300 1 890 78 78 GLN CB C 30.583 0.300 1 891 78 78 GLN CG C 33.044 0.300 1 892 78 78 GLN N N 127.183 0.300 1 893 78 78 GLN NE2 N 109.998 0.300 1 894 79 79 ILE H H 8.957 0.030 1 895 79 79 ILE HA H 4.584 0.030 1 896 79 79 ILE HB H 2.004 0.030 1 897 79 79 ILE HD1 H 0.680 0.030 1 898 79 79 ILE HG12 H 1.103 0.030 2 899 79 79 ILE HG13 H 1.417 0.030 2 900 79 79 ILE HG2 H 0.813 0.030 1 901 79 79 ILE C C 174.981 0.300 1 902 79 79 ILE CA C 59.938 0.300 1 903 79 79 ILE CB C 37.427 0.300 1 904 79 79 ILE CD1 C 12.618 0.300 1 905 79 79 ILE CG1 C 27.876 0.300 1 906 79 79 ILE CG2 C 16.982 0.300 1 907 79 79 ILE N N 126.131 0.300 1 908 80 80 ILE H H 8.159 0.030 1 909 80 80 ILE HA H 4.223 0.030 1 910 80 80 ILE HB H 1.533 0.030 1 911 80 80 ILE HD1 H 0.604 0.030 1 912 80 80 ILE HG12 H 1.155 0.030 2 913 80 80 ILE HG13 H 0.758 0.030 2 914 80 80 ILE HG2 H 0.830 0.030 1 915 80 80 ILE C C 175.230 0.300 1 916 80 80 ILE CA C 59.248 0.300 1 917 80 80 ILE CB C 40.731 0.300 1 918 80 80 ILE CD1 C 14.017 0.300 1 919 80 80 ILE CG1 C 27.822 0.300 1 920 80 80 ILE CG2 C 18.155 0.300 1 921 80 80 ILE N N 129.736 0.300 1 922 81 81 LYS H H 9.105 0.030 1 923 81 81 LYS HA H 3.269 0.030 1 924 81 81 LYS HB2 H 1.932 0.030 2 925 81 81 LYS HB3 H 1.877 0.030 2 926 81 81 LYS HD2 H 1.733 0.030 2 927 81 81 LYS HD3 H 1.604 0.030 2 928 81 81 LYS HE2 H 3.023 0.030 1 929 81 81 LYS HE3 H 3.023 0.030 1 930 81 81 LYS HG2 H 1.473 0.030 2 931 81 81 LYS HG3 H 1.421 0.030 2 932 81 81 LYS C C 175.244 0.300 1 933 81 81 LYS CA C 56.928 0.300 1 934 81 81 LYS CB C 30.220 0.300 1 935 81 81 LYS CD C 29.434 0.300 1 936 81 81 LYS CE C 42.437 0.300 1 937 81 81 LYS CG C 25.744 0.300 1 938 81 81 LYS N N 124.653 0.300 1 939 82 82 ALA H H 9.133 0.030 1 940 82 82 ALA HA H 3.742 0.030 1 941 82 82 ALA HB H 1.329 0.030 1 942 82 82 ALA C C 176.867 0.300 1 943 82 82 ALA CA C 54.322 0.300 1 944 82 82 ALA CB C 19.898 0.300 1 945 82 82 ALA N N 119.852 0.300 1 946 83 83 LYS H H 5.518 0.030 1 947 83 83 LYS HA H 4.547 0.030 1 948 83 83 LYS HB2 H 1.728 0.030 2 949 83 83 LYS HB3 H 0.766 0.030 2 950 83 83 LYS HD2 H 1.476 0.030 2 951 83 83 LYS HD3 H 1.439 0.030 2 952 83 83 LYS HE2 H 2.757 0.030 2 953 83 83 LYS HE3 H 2.687 0.030 2 954 83 83 LYS HG2 H 1.136 0.030 2 955 83 83 LYS HG3 H 1.047 0.030 2 956 83 83 LYS C C 176.612 0.300 1 957 83 83 LYS CA C 53.601 0.300 1 958 83 83 LYS CB C 35.388 0.300 1 959 83 83 LYS CD C 28.849 0.300 1 960 83 83 LYS CE C 41.854 0.300 1 961 83 83 LYS CG C 24.570 0.300 1 962 83 83 LYS N N 117.543 0.300 1 963 84 84 ASP H H 9.036 0.030 1 964 84 84 ASP HA H 3.946 0.030 1 965 84 84 ASP HB2 H 2.712 0.030 2 966 84 84 ASP HB3 H 2.598 0.030 2 967 84 84 ASP C C 177.866 0.300 1 968 84 84 ASP CA C 57.577 0.300 1 969 84 84 ASP CB C 39.733 0.300 1 970 84 84 ASP N N 121.398 0.300 1 971 85 85 ASN H H 8.324 0.030 1 972 85 85 ASN HA H 4.592 0.030 1 973 85 85 ASN HB2 H 2.913 0.030 2 974 85 85 ASN HB3 H 2.683 0.030 2 975 85 85 ASN HD21 H 7.538 0.030 2 976 85 85 ASN HD22 H 6.543 0.030 2 977 85 85 ASN C C 175.594 0.300 1 978 85 85 ASN CA C 54.405 0.300 1 979 85 85 ASN CB C 36.929 0.300 1 980 85 85 ASN N N 115.274 0.300 1 981 85 85 ASN ND2 N 112.208 0.300 1 982 86 86 PHE H H 8.064 0.030 1 983 86 86 PHE HA H 4.762 0.030 1 984 86 86 PHE HB2 H 3.328 0.030 2 985 86 86 PHE HB3 H 3.197 0.030 2 986 86 86 PHE HD1 H 7.214 0.030 1 987 86 86 PHE HD2 H 7.214 0.030 1 988 86 86 PHE HE1 H 7.356 0.030 1 989 86 86 PHE HE2 H 7.356 0.030 1 990 86 86 PHE HZ H 6.920 0.030 1 991 86 86 PHE C C 176.558 0.300 1 992 86 86 PHE CA C 55.960 0.300 1 993 86 86 PHE CB C 36.867 0.300 1 994 86 86 PHE CD1 C 130.138 0.300 1 995 86 86 PHE CD2 C 130.138 0.300 1 996 86 86 PHE CE1 C 131.685 0.300 1 997 86 86 PHE CE2 C 131.685 0.300 1 998 86 86 PHE CZ C 129.630 0.300 1 999 86 86 PHE N N 116.339 0.300 1 1000 87 87 ALA H H 7.637 0.030 1 1001 87 87 ALA HA H 4.169 0.030 1 1002 87 87 ALA HB H 1.660 0.030 1 1003 87 87 ALA C C 176.972 0.300 1 1004 87 87 ALA CA C 53.421 0.300 1 1005 87 87 ALA CB C 20.014 0.300 1 1006 87 87 ALA N N 123.330 0.300 1 1007 88 88 GLY H H 9.046 0.030 1 1008 88 88 GLY HA2 H 4.479 0.030 2 1009 88 88 GLY HA3 H 3.875 0.030 2 1010 88 88 GLY C C 170.897 0.300 1 1011 88 88 GLY CA C 44.605 0.300 1 1012 88 88 GLY N N 108.180 0.300 1 1013 89 89 ASN H H 8.069 0.030 1 1014 89 89 ASN HA H 5.178 0.030 1 1015 89 89 ASN HB2 H 2.652 0.030 2 1016 89 89 ASN HB3 H 2.451 0.030 2 1017 89 89 ASN HD21 H 6.546 0.030 2 1018 89 89 ASN HD22 H 7.954 0.030 2 1019 89 89 ASN C C 173.469 0.300 1 1020 89 89 ASN CA C 53.949 0.300 1 1021 89 89 ASN CB C 41.695 0.300 1 1022 89 89 ASN N N 118.747 0.300 1 1023 89 89 ASN ND2 N 112.324 0.300 1 1024 90 90 TYR H H 9.069 0.030 1 1025 90 90 TYR HA H 4.949 0.030 1 1026 90 90 TYR HB2 H 2.121 0.030 2 1027 90 90 TYR HB3 H 1.051 0.030 2 1028 90 90 TYR HD1 H 6.838 0.030 1 1029 90 90 TYR HD2 H 6.838 0.030 1 1030 90 90 TYR HE1 H 6.632 0.030 1 1031 90 90 TYR HE2 H 6.632 0.030 1 1032 90 90 TYR C C 174.703 0.300 1 1033 90 90 TYR CA C 56.696 0.300 1 1034 90 90 TYR CB C 43.443 0.300 1 1035 90 90 TYR CD1 C 133.118 0.300 1 1036 90 90 TYR CD2 C 133.118 0.300 1 1037 90 90 TYR CE1 C 116.590 0.300 1 1038 90 90 TYR CE2 C 116.590 0.300 1 1039 90 90 TYR N N 125.385 0.300 1 1040 91 91 ARG H H 8.958 0.030 1 1041 91 91 ARG HA H 5.331 0.030 1 1042 91 91 ARG HB2 H 1.765 0.030 2 1043 91 91 ARG HB3 H 1.677 0.030 2 1044 91 91 ARG HD2 H 2.898 0.030 2 1045 91 91 ARG HD3 H 2.967 0.030 2 1046 91 91 ARG HG2 H 1.464 0.030 2 1047 91 91 ARG HG3 H 1.381 0.030 2 1048 91 91 ARG CA C 54.666 0.300 1 1049 91 91 ARG CB C 34.603 0.300 1 1050 91 91 ARG CD C 42.954 0.300 1 1051 91 91 ARG CG C 28.633 0.300 1 1052 91 91 ARG N N 115.946 0.300 1 1053 92 92 CYS H H 8.888 0.030 1 1054 92 92 CYS HA H 5.329 0.030 1 1055 92 92 CYS HB2 H 2.269 0.030 2 1056 92 92 CYS HB3 H 2.320 0.030 2 1057 92 92 CYS CA C 56.151 0.300 1 1058 92 92 CYS CB C 30.561 0.300 1 1059 92 92 CYS N N 114.895 0.300 1 1060 93 93 GLU H H 9.155 0.030 1 1061 93 93 GLU HA H 4.976 0.030 1 1062 93 93 GLU HB2 H 2.075 0.030 2 1063 93 93 GLU HB3 H 1.985 0.030 2 1064 93 93 GLU HG2 H 2.265 0.030 2 1065 93 93 GLU HG3 H 2.218 0.030 2 1066 93 93 GLU C C 174.995 0.300 1 1067 93 93 GLU CA C 54.526 0.300 1 1068 93 93 GLU CB C 33.280 0.300 1 1069 93 93 GLU CG C 36.628 0.300 1 1070 94 94 VAL H H 8.835 0.030 1 1071 94 94 VAL HA H 4.988 0.030 1 1072 94 94 VAL HB H 1.285 0.030 1 1073 94 94 VAL HG1 H 0.249 0.030 1 1074 94 94 VAL HG2 H 0.367 0.030 1 1075 94 94 VAL CA C 58.886 0.300 1 1076 94 94 VAL CB C 34.744 0.300 1 1077 94 94 VAL CG1 C 21.202 0.300 2 1078 94 94 VAL CG2 C 21.816 0.300 2 1079 95 95 THR H H 8.377 0.030 1 1080 95 95 THR HA H 4.986 0.030 1 1081 95 95 THR HB H 3.969 0.030 1 1082 95 95 THR HG2 H 1.252 0.030 1 1083 95 95 THR CA C 60.852 0.300 1 1084 95 95 THR CB C 70.878 0.300 1 1085 95 95 THR CG2 C 21.239 0.300 1 1086 96 96 TYR H H 8.442 0.030 1 1087 96 96 TYR HA H 4.837 0.030 1 1088 96 96 TYR HB2 H 2.700 0.030 1 1089 96 96 TYR HB3 H 2.700 0.030 1 1090 96 96 TYR HD1 H 6.883 0.030 1 1091 96 96 TYR HD2 H 6.883 0.030 1 1092 96 96 TYR HE1 H 6.873 0.030 1 1093 96 96 TYR HE2 H 6.873 0.030 1 1094 96 96 TYR C C 173.430 0.300 1 1095 96 96 TYR CA C 56.578 0.300 1 1096 96 96 TYR CB C 40.149 0.300 1 1097 96 96 TYR CD1 C 132.186 0.300 1 1098 96 96 TYR CD2 C 132.186 0.300 1 1099 96 96 TYR CE1 C 118.254 0.300 1 1100 96 96 TYR CE2 C 118.254 0.300 1 1101 96 96 TYR N N 124.230 0.300 1 1102 97 97 LYS H H 9.018 0.030 1 1103 97 97 LYS HA H 3.391 0.030 1 1104 97 97 LYS HB2 H 1.599 0.030 2 1105 97 97 LYS HB3 H 1.553 0.030 2 1106 97 97 LYS HD2 H 1.422 0.030 2 1107 97 97 LYS HD3 H 1.379 0.030 2 1108 97 97 LYS HE2 H 2.757 0.030 2 1109 97 97 LYS HE3 H 2.721 0.030 2 1110 97 97 LYS HG2 H 0.767 0.030 2 1111 97 97 LYS HG3 H 0.344 0.030 2 1112 97 97 LYS CA C 58.636 0.300 1 1113 97 97 LYS CB C 29.129 0.300 1 1114 97 97 LYS CD C 29.459 0.300 1 1115 97 97 LYS CE C 41.632 0.300 1 1116 97 97 LYS CG C 25.128 0.300 1 1117 97 97 LYS N N 126.168 0.300 1 1118 98 98 ASP H H 8.649 0.030 1 1119 98 98 ASP HA H 4.535 0.030 1 1120 98 98 ASP HB2 H 2.913 0.030 2 1121 98 98 ASP HB3 H 2.675 0.030 2 1122 98 98 ASP C C 175.060 0.300 1 1123 98 98 ASP CA C 54.373 0.300 1 1124 98 98 ASP CB C 39.787 0.300 1 1125 98 98 ASP N N 118.972 0.300 1 1126 99 99 LYS H H 8.287 0.030 1 1127 99 99 LYS HA H 4.823 0.030 1 1128 99 99 LYS HB2 H 2.100 0.030 2 1129 99 99 LYS HB3 H 1.723 0.030 2 1130 99 99 LYS HD2 H 1.630 0.030 1 1131 99 99 LYS HD3 H 1.630 0.030 1 1132 99 99 LYS HE2 H 3.023 0.030 1 1133 99 99 LYS HE3 H 3.023 0.030 1 1134 99 99 LYS HG2 H 1.531 0.030 2 1135 99 99 LYS HG3 H 1.455 0.030 2 1136 99 99 LYS C C 175.014 0.300 1 1137 99 99 LYS CA C 55.037 0.300 1 1138 99 99 LYS CB C 35.577 0.300 1 1139 99 99 LYS CD C 28.986 0.300 1 1140 99 99 LYS CE C 42.380 0.300 1 1141 99 99 LYS CG C 25.105 0.300 1 1142 99 99 LYS N N 120.135 0.300 1 1143 100 100 PHE H H 8.213 0.030 1 1144 100 100 PHE HA H 5.465 0.030 1 1145 100 100 PHE HB2 H 2.778 0.030 2 1146 100 100 PHE HB3 H 3.038 0.030 2 1147 100 100 PHE HD1 H 7.129 0.030 1 1148 100 100 PHE HD2 H 7.129 0.030 1 1149 100 100 PHE HE1 H 7.219 0.030 1 1150 100 100 PHE HE2 H 7.219 0.030 1 1151 100 100 PHE HZ H 7.056 0.030 1 1152 100 100 PHE C C 173.476 0.300 1 1153 100 100 PHE CA C 56.158 0.300 1 1154 100 100 PHE CB C 43.422 0.300 1 1155 100 100 PHE CD1 C 132.163 0.300 1 1156 100 100 PHE CD2 C 132.163 0.300 1 1157 100 100 PHE CE1 C 130.856 0.300 1 1158 100 100 PHE CE2 C 130.856 0.300 1 1159 100 100 PHE CZ C 129.140 0.300 1 1160 100 100 PHE N N 121.500 0.300 1 1161 101 101 ASP H H 8.361 0.030 1 1162 101 101 ASP HA H 4.813 0.030 1 1163 101 101 ASP HB2 H 2.380 0.030 1 1164 101 101 ASP HB3 H 2.380 0.030 1 1165 101 101 ASP C C 173.230 0.300 1 1166 101 101 ASP CA C 52.662 0.300 1 1167 101 101 ASP CB C 45.651 0.300 1 1168 101 101 ASP N N 124.762 0.300 1 1169 102 102 SER H H 8.838 0.030 1 1170 102 102 SER HA H 5.682 0.030 1 1171 102 102 SER HB2 H 3.811 0.030 1 1172 102 102 SER HB3 H 3.811 0.030 1 1173 102 102 SER C C 173.145 0.300 1 1174 102 102 SER CA C 56.599 0.300 1 1175 102 102 SER CB C 66.567 0.300 1 1176 102 102 SER N N 114.893 0.300 1 1177 103 103 CYS H H 8.937 0.030 1 1178 103 103 CYS HA H 4.965 0.030 1 1179 103 103 CYS HB2 H 2.916 0.030 1 1180 103 103 CYS HB3 H 2.916 0.030 1 1181 103 103 CYS C C 172.366 0.300 1 1182 103 103 CYS CA C 57.098 0.300 1 1183 103 103 CYS CB C 30.467 0.300 1 1184 103 103 CYS N N 119.085 0.300 1 1185 104 104 SER H H 8.768 0.030 1 1186 104 104 SER HA H 5.534 0.030 1 1187 104 104 SER HB2 H 3.842 0.030 1 1188 104 104 SER HB3 H 3.842 0.030 1 1189 104 104 SER C C 173.526 0.300 1 1190 104 104 SER CA C 57.272 0.300 1 1191 104 104 SER CB C 65.594 0.300 1 1192 104 104 SER N N 118.691 0.300 1 1193 105 105 PHE H H 8.680 0.030 1 1194 105 105 PHE HA H 4.855 0.030 1 1195 105 105 PHE HB2 H 2.507 0.030 2 1196 105 105 PHE HB3 H 3.062 0.030 2 1197 105 105 PHE HD1 H 6.423 0.030 1 1198 105 105 PHE HD2 H 6.423 0.030 1 1199 105 105 PHE HE1 H 6.744 0.030 1 1200 105 105 PHE HE2 H 6.744 0.030 1 1201 105 105 PHE HZ H 6.793 0.030 1 1202 105 105 PHE C C 171.482 0.300 1 1203 105 105 PHE CA C 56.543 0.300 1 1204 105 105 PHE CB C 39.467 0.300 1 1205 105 105 PHE CD1 C 132.381 0.300 1 1206 105 105 PHE CD2 C 132.381 0.300 1 1207 105 105 PHE CE1 C 133.116 0.300 1 1208 105 105 PHE CE2 C 133.116 0.300 1 1209 105 105 PHE CZ C 128.619 0.300 1 1210 105 105 PHE N N 120.868 0.300 1 1211 106 106 ASP H H 8.557 0.030 1 1212 106 106 ASP HA H 5.647 0.030 1 1213 106 106 ASP HB2 H 2.574 0.030 1 1214 106 106 ASP HB3 H 2.574 0.030 1 1215 106 106 ASP C C 174.644 0.300 1 1216 106 106 ASP CA C 53.726 0.300 1 1217 106 106 ASP CB C 44.665 0.300 1 1218 106 106 ASP N N 119.099 0.300 1 1219 107 107 LEU H H 9.116 0.030 1 1220 107 107 LEU HA H 5.411 0.030 1 1221 107 107 LEU HB2 H 2.308 0.030 2 1222 107 107 LEU HB3 H 1.262 0.030 2 1223 107 107 LEU HD1 H 0.865 0.030 1 1224 107 107 LEU HD2 H 1.108 0.030 1 1225 107 107 LEU HG H 1.369 0.030 1 1226 107 107 LEU C C 176.478 0.300 1 1227 107 107 LEU CA C 53.318 0.300 1 1228 107 107 LEU CB C 46.311 0.300 1 1229 107 107 LEU CD1 C 25.679 0.300 2 1230 107 107 LEU CD2 C 24.027 0.300 2 1231 107 107 LEU CG C 27.698 0.300 1 1232 107 107 LEU N N 121.225 0.300 1 1233 108 108 GLU H H 8.743 0.030 1 1234 108 108 GLU HA H 4.838 0.030 1 1235 108 108 GLU HB2 H 2.057 0.030 2 1236 108 108 GLU HB3 H 1.992 0.030 2 1237 108 108 GLU HG2 H 2.346 0.030 2 1238 108 108 GLU HG3 H 2.215 0.030 2 1239 108 108 GLU C C 174.720 0.300 1 1240 108 108 GLU CA C 54.872 0.300 1 1241 108 108 GLU CB C 32.164 0.300 1 1242 108 108 GLU CG C 36.294 0.300 1 1243 108 108 GLU N N 128.407 0.300 1 1244 109 109 VAL H H 8.527 0.030 1 1245 109 109 VAL HA H 5.115 0.030 1 1246 109 109 VAL HB H 1.922 0.030 1 1247 109 109 VAL HG1 H 0.603 0.030 1 1248 109 109 VAL HG2 H 0.740 0.030 1 1249 109 109 VAL C C 175.574 0.300 1 1250 109 109 VAL CA C 60.447 0.300 1 1251 109 109 VAL CB C 33.518 0.300 1 1252 109 109 VAL CG1 C 21.370 0.300 2 1253 109 109 VAL CG2 C 19.770 0.300 2 1254 109 109 VAL N N 122.606 0.300 1 1255 110 110 HIS H H 8.918 0.030 1 1256 110 110 HIS HA H 5.025 0.030 1 1257 110 110 HIS HB2 H 3.157 0.030 2 1258 110 110 HIS HB3 H 2.837 0.030 2 1259 110 110 HIS HD2 H 6.843 0.030 1 1260 110 110 HIS HE1 H 7.887 0.030 1 1261 110 110 HIS C C 174.665 0.300 1 1262 110 110 HIS CA C 53.843 0.300 1 1263 110 110 HIS CB C 33.516 0.300 1 1264 110 110 HIS CD2 C 117.672 0.300 1 1265 110 110 HIS CE1 C 138.212 0.300 1 1266 110 110 HIS N N 126.747 0.300 1 1267 111 111 GLU H H 8.738 0.030 1 1268 111 111 GLU HA H 4.302 0.030 1 1269 111 111 GLU HB2 H 2.110 0.030 2 1270 111 111 GLU HB3 H 1.969 0.030 2 1271 111 111 GLU HG2 H 2.327 0.030 2 1272 111 111 GLU HG3 H 2.291 0.030 2 1273 111 111 GLU C C 176.282 0.300 1 1274 111 111 GLU CA C 56.573 0.300 1 1275 111 111 GLU CB C 30.595 0.300 1 1276 111 111 GLU CG C 36.205 0.300 1 1277 111 111 GLU N N 121.838 0.300 1 1278 112 112 SER H H 8.692 0.030 1 1279 112 112 SER HA H 4.521 0.030 1 1280 112 112 SER HB2 H 3.916 0.030 2 1281 112 112 SER HB3 H 3.882 0.030 2 1282 112 112 SER C C 174.971 0.300 1 1283 112 112 SER CA C 58.178 0.300 1 1284 112 112 SER CB C 63.894 0.300 1 1285 112 112 SER N N 116.516 0.300 1 1286 113 113 THR H H 8.374 0.030 1 1287 113 113 THR HA H 4.397 0.030 1 1288 113 113 THR HB H 4.289 0.030 1 1289 113 113 THR HG2 H 1.213 0.030 1 1290 113 113 THR C C 175.142 0.300 1 1291 113 113 THR CA C 61.971 0.300 1 1292 113 113 THR CB C 69.683 0.300 1 1293 113 113 THR CG2 C 21.619 0.300 1 1294 113 113 THR N N 115.929 0.300 1 1295 114 114 GLY H H 8.476 0.030 1 1296 114 114 GLY HA2 H 4.029 0.030 1 1297 114 114 GLY HA3 H 4.029 0.030 1 1298 114 114 GLY C C 174.219 0.300 1 1299 114 114 GLY CA C 45.279 0.300 1 1300 114 114 GLY N N 111.191 0.300 1 1301 115 115 THR H H 8.133 0.030 1 1302 115 115 THR HA H 4.397 0.030 1 1303 115 115 THR HB H 4.191 0.030 1 1304 115 115 THR HG2 H 1.168 0.030 1 1305 115 115 THR C C 174.596 0.300 1 1306 115 115 THR CA C 61.643 0.300 1 1307 115 115 THR CB C 69.933 0.300 1 1308 115 115 THR CG2 C 21.562 0.300 1 1309 115 115 THR N N 113.751 0.300 1 1310 116 116 THR H H 8.342 0.030 1 1311 116 116 THR HA H 4.620 0.030 1 1312 116 116 THR HB H 4.151 0.030 1 1313 116 116 THR HG2 H 1.242 0.030 1 1314 116 116 THR C C 172.814 0.300 1 1315 116 116 THR CA C 59.801 0.300 1 1316 116 116 THR CB C 69.721 0.300 1 1317 116 116 THR CG2 C 21.375 0.300 1 1318 116 116 THR N N 119.490 0.300 1 1319 117 117 PRO HA H 4.403 0.030 1 1320 117 117 PRO HB2 H 2.280 0.030 2 1321 117 117 PRO HB3 H 1.880 0.030 2 1322 117 117 PRO HD2 H 3.849 0.030 2 1323 117 117 PRO HD3 H 3.716 0.030 2 1324 117 117 PRO HG2 H 2.019 0.030 2 1325 117 117 PRO HG3 H 1.982 0.030 2 1326 117 117 PRO C C 176.474 0.300 1 1327 117 117 PRO CA C 63.162 0.300 1 1328 117 117 PRO CB C 32.186 0.300 1 1329 117 117 PRO CD C 51.061 0.300 1 1330 117 117 PRO CG C 27.289 0.300 1 1331 118 118 ASN H H 8.568 0.030 1 1332 118 118 ASN HA H 4.678 0.030 1 1333 118 118 ASN HB2 H 2.818 0.030 2 1334 118 118 ASN HB3 H 2.745 0.030 2 1335 118 118 ASN HD21 H 7.634 0.030 2 1336 118 118 ASN HD22 H 6.956 0.030 2 1337 118 118 ASN C C 175.262 0.300 1 1338 118 118 ASN CA C 53.352 0.300 1 1339 118 118 ASN CB C 38.827 0.300 1 1340 118 118 ASN N N 119.452 0.300 1 1341 118 118 ASN ND2 N 113.228 0.300 1 1342 119 119 ILE H H 8.178 0.030 1 1343 119 119 ILE HA H 4.190 0.030 1 1344 119 119 ILE HB H 1.878 0.030 1 1345 119 119 ILE HD1 H 0.854 0.030 1 1346 119 119 ILE HG12 H 1.422 0.030 2 1347 119 119 ILE HG13 H 1.161 0.030 2 1348 119 119 ILE HG2 H 0.891 0.030 1 1349 119 119 ILE C C 175.873 0.300 1 1350 119 119 ILE CA C 61.127 0.300 1 1351 119 119 ILE CB C 38.905 0.300 1 1352 119 119 ILE CD1 C 13.114 0.300 1 1353 119 119 ILE CG1 C 27.115 0.300 1 1354 119 119 ILE CG2 C 17.530 0.300 1 1355 119 119 ILE N N 121.377 0.300 1 1356 120 120 ASP H H 8.434 0.030 1 1357 120 120 ASP HA H 4.666 0.030 1 1358 120 120 ASP HB2 H 2.740 0.030 2 1359 120 120 ASP HB3 H 2.626 0.030 2 1360 120 120 ASP C C 176.220 0.300 1 1361 120 120 ASP CA C 54.346 0.300 1 1362 120 120 ASP CB C 41.279 0.300 1 1363 120 120 ASP N N 124.349 0.300 1 1364 121 121 SER H H 8.292 0.030 1 1365 121 121 SER HA H 4.472 0.030 1 1366 121 121 SER HB2 H 3.922 0.030 2 1367 121 121 SER HB3 H 3.861 0.030 2 1368 121 121 SER C C 174.801 0.300 1 1369 121 121 SER CA C 58.357 0.300 1 1370 121 121 SER CB C 63.894 0.300 1 1371 121 121 SER N N 116.817 0.300 1 1372 122 122 GLY H H 8.339 0.030 1 1373 122 122 GLY HA2 H 4.106 0.030 1 1374 122 122 GLY HA3 H 4.106 0.030 1 1375 122 122 GLY C C 171.881 0.300 1 1376 122 122 GLY CA C 44.726 0.300 1 1377 122 122 GLY N N 110.740 0.300 1 1378 123 123 PRO HA H 4.474 0.030 1 1379 123 123 PRO HB2 H 2.257 0.030 2 1380 123 123 PRO HB3 H 2.002 0.030 2 1381 123 123 PRO HD2 H 3.574 0.030 1 1382 123 123 PRO HD3 H 3.574 0.030 1 1383 123 123 PRO HG2 H 1.993 0.030 1 1384 123 123 PRO HG3 H 1.993 0.030 1 1385 123 123 PRO C C 177.283 0.300 1 1386 123 123 PRO CA C 63.186 0.300 1 1387 123 123 PRO CB C 32.012 0.300 1 1388 123 123 PRO CD C 49.701 0.300 1 1389 123 123 PRO CG C 27.168 0.300 1 1390 124 124 SER H H 8.540 0.030 1 1391 124 124 SER HA H 4.499 0.030 1 1392 124 124 SER HB2 H 3.922 0.030 1 1393 124 124 SER HB3 H 3.922 0.030 1 1394 124 124 SER C C 174.704 0.300 1 1395 124 124 SER CA C 58.296 0.300 1 1396 124 124 SER CB C 63.928 0.300 1 1397 124 124 SER N N 116.628 0.300 1 1398 125 125 SER H H 8.372 0.030 1 1399 125 125 SER HA H 4.499 0.030 1 1400 125 125 SER HB2 H 3.938 0.030 1 1401 125 125 SER HB3 H 3.938 0.030 1 1402 125 125 SER C C 173.957 0.300 1 1403 125 125 SER CA C 58.330 0.300 1 1404 125 125 SER CB C 64.071 0.300 1 1405 125 125 SER N N 117.954 0.300 1 1406 126 126 GLY H H 8.078 0.030 1 1407 126 126 GLY HA2 H 3.796 0.030 2 1408 126 126 GLY HA3 H 3.753 0.030 2 1409 126 126 GLY C C 179.025 0.300 1 1410 126 126 GLY CA C 46.219 0.300 1 1411 126 126 GLY N N 116.874 0.300 1 stop_ save_