data_25028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the hypotheical protein Lreu_0056 from Lactobacillus reuteri ; _BMRB_accession_number 25028 _BMRB_flat_file_name bmr25028.str _Entry_type original _Submission_date 2014-06-18 _Accession_date 2014-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 709 "13C chemical shifts" 419 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25026 'NMR structure of putative beta-lactamase (NP_372339.1) from Staphylococcus aureus Mu50' 25027 'NMR structure of the hypothetical protein BVU_0925 from Bacteroides vulgatus ATCC 8482' stop_ _Original_release_date 2014-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the hypotheical protein Lreu_0056 from Lactobacillus reuteri' _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of the hypotheical protein Lreu_0056 from Lactobacillus reuteri' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13287.176 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GHMKFTDQQIGVLAGLAISP EWLKQNIAANQLVYGIVKPS DTVPAGVDDYSYLVAADDQD GTIIFFKAEGQTVIIKYTSQ RNTKLKAKALTLSQLKKEFY QTRSQKREVDDYVAGLRTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 HIS 3 21 MET 4 22 LYS 5 23 PHE 6 24 THR 7 25 ASP 8 26 GLN 9 27 GLN 10 28 ILE 11 29 GLY 12 30 VAL 13 31 LEU 14 32 ALA 15 33 GLY 16 34 LEU 17 35 ALA 18 36 ILE 19 37 SER 20 38 PRO 21 39 GLU 22 40 TRP 23 41 LEU 24 42 LYS 25 43 GLN 26 44 ASN 27 45 ILE 28 46 ALA 29 47 ALA 30 48 ASN 31 49 GLN 32 50 LEU 33 51 VAL 34 52 TYR 35 53 GLY 36 54 ILE 37 55 VAL 38 56 LYS 39 57 PRO 40 58 SER 41 59 ASP 42 60 THR 43 61 VAL 44 62 PRO 45 63 ALA 46 64 GLY 47 65 VAL 48 66 ASP 49 67 ASP 50 68 TYR 51 69 SER 52 70 TYR 53 71 LEU 54 72 VAL 55 73 ALA 56 74 ALA 57 75 ASP 58 76 ASP 59 77 GLN 60 78 ASP 61 79 GLY 62 80 THR 63 81 ILE 64 82 ILE 65 83 PHE 66 84 PHE 67 85 LYS 68 86 ALA 69 87 GLU 70 88 GLY 71 89 GLN 72 90 THR 73 91 VAL 74 92 ILE 75 93 ILE 76 94 LYS 77 95 TYR 78 96 THR 79 97 SER 80 98 GLN 81 99 ARG 82 100 ASN 83 101 THR 84 102 LYS 85 103 LEU 86 104 LYS 87 105 ALA 88 106 LYS 89 107 ALA 90 108 LEU 91 109 THR 92 110 LEU 93 111 SER 94 112 GLN 95 113 LEU 96 114 LYS 97 115 LYS 98 116 GLU 99 117 PHE 100 118 TYR 101 119 GLN 102 120 THR 103 121 ARG 104 122 SER 105 123 GLN 106 124 LYS 107 125 ARG 108 126 GLU 109 127 VAL 110 128 ASP 111 129 ASP 112 130 TYR 113 131 VAL 114 132 ALA 115 133 GLY 116 134 LEU 117 135 ARG 118 136 THR 119 137 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MQD "Nmr Structure Of The Hypotheical Protein Lreu_0056 From Lactobacillus Reuteri" 100.00 119 100.00 100.00 6.09e-80 GB ABQ82332 "hypothetical protein Lreu_0056 [Lactobacillus reuteri DSM 20016]" 97.48 160 100.00 100.00 1.62e-76 GB AKP00282 "hypothetical protein LRIRT_0057 [Lactobacillus reuteri]" 97.48 160 100.00 100.00 1.62e-76 GB EEI09009 "hypothetical protein HMPREF0535_1297 [Lactobacillus reuteri MM2-3]" 97.48 160 100.00 100.00 1.62e-76 GB EGC14866 "hypothetical protein HMPREF0536_12003 [Lactobacillus reuteri MM4-1A]" 97.48 160 100.00 100.00 1.62e-76 GB KRK50377 "hypothetical protein FC53_GL000345 [Lactobacillus reuteri DSM 20016]" 97.48 160 100.00 100.00 1.62e-76 REF WP_003669575 "hypothetical protein [Lactobacillus reuteri]" 97.48 160 100.00 100.00 1.62e-76 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 firmicutes 1598 Bacteria . Lactobacillus reuteri stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli Bl21 SpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_APSY_4D-HACANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.0798 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'APSY 4D-HACANH' 'APSY 5D-HACACONH' 'APSY 5D-CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 19 1 GLY HA2 H 3.865 0.006 1 2 19 1 GLY HA3 H 3.865 0.006 1 3 19 1 GLY CA C 43.399 0.125 1 4 20 2 HIS HA H 4.723 0.006 1 5 20 2 HIS HB2 H 3.116 0.006 2 6 20 2 HIS HB3 H 3.196 0.006 2 7 20 2 HIS HD2 H 7.127 0.006 1 8 20 2 HIS HE1 H 8.061 0.006 1 9 20 2 HIS CB C 30.663 0.125 1 10 20 2 HIS CD2 C 119.507 0.125 1 11 20 2 HIS CE1 C 137.682 0.125 1 12 21 3 MET HE H 2.042 0.006 1 13 21 3 MET CE C 17.045 0.125 1 14 22 4 LYS HA H 4.400 0.006 1 15 22 4 LYS HB2 H 1.699 0.006 2 16 22 4 LYS HB3 H 1.799 0.006 2 17 22 4 LYS HG2 H 1.412 0.006 1 18 22 4 LYS HG3 H 1.412 0.006 1 19 22 4 LYS HD2 H 1.700 0.006 1 20 22 4 LYS HD3 H 1.700 0.006 1 21 22 4 LYS HE2 H 3.026 0.006 1 22 22 4 LYS HE3 H 3.026 0.006 1 23 22 4 LYS CA C 55.186 0.125 1 24 22 4 LYS CB C 33.126 0.125 1 25 22 4 LYS CG C 24.347 0.125 1 26 22 4 LYS CD C 28.975 0.125 1 27 22 4 LYS CE C 42.014 0.125 1 28 23 5 PHE H H 8.311 0.006 1 29 23 5 PHE HA H 4.925 0.006 1 30 23 5 PHE HB2 H 2.744 0.006 2 31 23 5 PHE HB3 H 3.144 0.006 2 32 23 5 PHE HD1 H 7.071 0.006 1 33 23 5 PHE HD2 H 7.071 0.006 1 34 23 5 PHE HE1 H 6.830 0.006 1 35 23 5 PHE HE2 H 6.830 0.006 1 36 23 5 PHE CA C 56.900 0.125 1 37 23 5 PHE CB C 41.042 0.125 1 38 23 5 PHE CD1 C 130.849 0.125 3 39 23 5 PHE CD2 C 130.850 0.125 3 40 23 5 PHE CE1 C 130.497 0.125 3 41 23 5 PHE CE2 C 130.500 0.125 3 42 23 5 PHE N N 122.243 0.160 1 43 24 6 THR H H 9.105 0.006 1 44 24 6 THR HA H 4.501 0.006 1 45 24 6 THR HB H 4.695 0.006 1 46 24 6 THR HG2 H 1.348 0.006 1 47 24 6 THR CA C 60.561 0.125 1 48 24 6 THR CB C 70.232 0.125 1 49 24 6 THR CG2 C 21.708 0.125 1 50 24 6 THR N N 113.539 0.160 1 51 25 7 ASP H H 8.867 0.006 1 52 25 7 ASP HA H 4.587 0.006 1 53 25 7 ASP HB2 H 2.770 0.006 1 54 25 7 ASP HB3 H 2.770 0.006 1 55 25 7 ASP CA C 57.955 0.125 1 56 25 7 ASP CB C 41.297 0.125 1 57 25 7 ASP N N 121.625 0.160 1 58 26 8 GLN H H 8.413 0.006 1 59 26 8 GLN HA H 3.467 0.006 1 60 26 8 GLN HB2 H 1.784 0.006 2 61 26 8 GLN HB3 H 1.522 0.006 2 62 26 8 GLN HG2 H 1.593 0.006 2 63 26 8 GLN HG3 H 1.259 0.006 2 64 26 8 GLN HE21 H 6.279 0.006 2 65 26 8 GLN HE22 H 6.775 0.006 2 66 26 8 GLN CA C 60.067 0.125 1 67 26 8 GLN CB C 27.801 0.125 1 68 26 8 GLN CG C 33.384 0.125 1 69 26 8 GLN N N 114.657 0.160 1 70 26 8 GLN NE2 N 109.292 0.160 1 71 27 9 GLN H H 7.467 0.006 1 72 27 9 GLN HA H 3.586 0.006 1 73 27 9 GLN HB2 H 1.521 0.006 2 74 27 9 GLN HB3 H 2.415 0.006 2 75 27 9 GLN HG2 H 2.411 0.006 2 76 27 9 GLN HG3 H 2.107 0.006 2 77 27 9 GLN HE21 H 6.502 0.006 2 78 27 9 GLN HE22 H 7.916 0.006 2 79 27 9 GLN CA C 59.090 0.125 1 80 27 9 GLN CB C 29.406 0.125 1 81 27 9 GLN CG C 35.218 0.125 1 82 27 9 GLN N N 116.496 0.160 1 83 27 9 GLN NE2 N 112.398 0.160 1 84 28 10 ILE H H 8.041 0.006 1 85 28 10 ILE HA H 3.114 0.006 1 86 28 10 ILE HB H 2.079 0.006 1 87 28 10 ILE HG12 H 1.799 0.006 2 88 28 10 ILE HG13 H 0.837 0.006 2 89 28 10 ILE HG2 H 0.739 0.006 1 90 28 10 ILE HD1 H 0.842 0.006 1 91 28 10 ILE CA C 65.138 0.125 1 92 28 10 ILE CB C 36.427 0.125 1 93 28 10 ILE CG1 C 29.215 0.125 1 94 28 10 ILE CG2 C 18.209 0.125 1 95 28 10 ILE CD1 C 12.809 0.125 1 96 28 10 ILE N N 117.552 0.160 1 97 29 11 GLY H H 8.037 0.006 1 98 29 11 GLY HA2 H 1.945 0.006 2 99 29 11 GLY HA3 H 2.902 0.006 2 100 29 11 GLY CA C 47.622 0.125 1 101 29 11 GLY N N 106.591 0.160 1 102 30 12 VAL H H 7.568 0.006 1 103 30 12 VAL HA H 3.426 0.006 1 104 30 12 VAL HB H 1.993 0.006 1 105 30 12 VAL HG1 H 0.967 0.006 2 106 30 12 VAL HG2 H 1.088 0.006 2 107 30 12 VAL CA C 66.485 0.125 1 108 30 12 VAL CB C 30.756 0.125 1 109 30 12 VAL CG1 C 24.017 0.125 2 110 30 12 VAL CG2 C 22.788 0.125 2 111 30 12 VAL N N 120.306 0.160 1 112 31 13 LEU H H 7.963 0.006 1 113 31 13 LEU HA H 3.606 0.006 1 114 31 13 LEU HB2 H 1.140 0.006 2 115 31 13 LEU HB3 H 1.806 0.006 2 116 31 13 LEU HG H 1.672 0.006 1 117 31 13 LEU HD1 H 0.718 0.006 2 118 31 13 LEU HD2 H 0.110 0.006 2 119 31 13 LEU CA C 57.816 0.125 1 120 31 13 LEU CB C 41.400 0.125 1 121 31 13 LEU CG C 25.938 0.125 1 122 31 13 LEU CD1 C 24.475 0.125 2 123 31 13 LEU CD2 C 24.794 0.125 2 124 31 13 LEU N N 118.649 0.160 1 125 32 14 ALA H H 8.475 0.006 1 126 32 14 ALA HA H 3.669 0.006 1 127 32 14 ALA HB H 1.018 0.006 1 128 32 14 ALA CA C 54.521 0.125 1 129 32 14 ALA CB C 17.127 0.125 1 130 32 14 ALA N N 119.061 0.160 1 131 33 15 GLY H H 8.555 0.006 1 132 33 15 GLY HA2 H 3.517 0.006 2 133 33 15 GLY HA3 H 3.412 0.006 2 134 33 15 GLY CA C 47.122 0.125 1 135 33 15 GLY N N 104.030 0.160 1 136 34 16 LEU H H 8.311 0.006 1 137 34 16 LEU HA H 3.627 0.006 1 138 34 16 LEU HB2 H 1.159 0.006 2 139 34 16 LEU HB3 H 0.395 0.006 2 140 34 16 LEU HG H 1.697 0.006 1 141 34 16 LEU HD1 H 0.759 0.006 2 142 34 16 LEU HD2 H 0.780 0.006 2 143 34 16 LEU CA C 56.883 0.125 1 144 34 16 LEU CB C 39.666 0.125 1 145 34 16 LEU CG C 26.032 0.125 1 146 34 16 LEU CD1 C 26.489 0.125 2 147 34 16 LEU CD2 C 22.532 0.125 2 148 34 16 LEU N N 122.259 0.160 1 149 35 17 ALA H H 7.420 0.006 1 150 35 17 ALA HA H 4.180 0.006 1 151 35 17 ALA HB H 1.407 0.006 1 152 35 17 ALA CA C 53.490 0.125 1 153 35 17 ALA CB C 18.220 0.125 1 154 35 17 ALA N N 118.306 0.160 1 155 36 18 ILE H H 7.525 0.006 1 156 36 18 ILE HA H 4.090 0.006 1 157 36 18 ILE HB H 1.623 0.006 1 158 36 18 ILE HG12 H 0.871 0.006 2 159 36 18 ILE HG13 H 1.598 0.006 2 160 36 18 ILE HG2 H 0.168 0.006 1 161 36 18 ILE HD1 H 0.283 0.006 1 162 36 18 ILE CA C 59.745 0.125 1 163 36 18 ILE CB C 38.291 0.125 1 164 36 18 ILE CG1 C 26.697 0.125 1 165 36 18 ILE CG2 C 16.775 0.125 1 166 36 18 ILE CD1 C 9.603 0.125 1 167 36 18 ILE N N 115.306 0.160 1 168 37 19 SER H H 8.653 0.006 1 169 37 19 SER HA H 4.878 0.006 1 170 37 19 SER HB2 H 4.057 0.006 2 171 37 19 SER HB3 H 3.445 0.006 2 172 37 19 SER CA C 55.537 0.125 1 173 37 19 SER CB C 62.860 0.125 1 174 37 19 SER N N 113.672 0.160 1 175 38 20 PRO HA H 4.104 0.006 1 176 38 20 PRO HB2 H 2.703 0.006 2 177 38 20 PRO HB3 H 2.028 0.006 2 178 38 20 PRO HG2 H 2.321 0.006 2 179 38 20 PRO HG3 H 2.252 0.006 2 180 38 20 PRO HD2 H 3.452 0.006 2 181 38 20 PRO HD3 H 3.805 0.006 2 182 38 20 PRO CA C 65.195 0.125 1 183 38 20 PRO CB C 31.234 0.125 1 184 38 20 PRO CG C 27.466 0.125 1 185 38 20 PRO CD C 49.422 0.125 1 186 39 21 GLU H H 8.227 0.006 1 187 39 21 GLU HA H 4.091 0.006 1 188 39 21 GLU HB2 H 2.101 0.006 1 189 39 21 GLU HB3 H 2.101 0.006 1 190 39 21 GLU HG2 H 2.410 0.006 1 191 39 21 GLU HG3 H 2.410 0.006 1 192 39 21 GLU CA C 59.623 0.125 1 193 39 21 GLU CB C 28.421 0.125 1 194 39 21 GLU CG C 36.484 0.125 1 195 39 21 GLU N N 117.028 0.160 1 196 40 22 TRP H H 7.859 0.006 1 197 40 22 TRP HA H 4.168 0.006 1 198 40 22 TRP HB2 H 3.307 0.006 2 199 40 22 TRP HB3 H 3.537 0.006 2 200 40 22 TRP HD1 H 7.353 0.006 1 201 40 22 TRP HE1 H 10.535 0.006 1 202 40 22 TRP HE3 H 7.479 0.006 1 203 40 22 TRP HZ2 H 7.350 0.006 1 204 40 22 TRP HZ3 H 6.670 0.006 1 205 40 22 TRP HH2 H 6.782 0.006 1 206 40 22 TRP CA C 60.748 0.125 1 207 40 22 TRP CB C 28.456 0.125 1 208 40 22 TRP CD1 C 126.626 0.125 1 209 40 22 TRP CE3 C 118.944 0.125 1 210 40 22 TRP CZ2 C 114.431 0.125 1 211 40 22 TRP CZ3 C 120.565 0.125 1 212 40 22 TRP CH2 C 123.401 0.125 1 213 40 22 TRP N N 122.042 0.160 1 214 40 22 TRP NE1 N 131.272 0.160 1 215 41 23 LEU H H 8.138 0.006 1 216 41 23 LEU HA H 3.304 0.006 1 217 41 23 LEU HB2 H 1.503 0.006 2 218 41 23 LEU HB3 H 1.722 0.006 2 219 41 23 LEU HG H 1.355 0.006 1 220 41 23 LEU HD1 H 0.776 0.006 2 221 41 23 LEU HD2 H 0.379 0.006 2 222 41 23 LEU CA C 58.854 0.125 1 223 41 23 LEU CB C 41.992 0.125 1 224 41 23 LEU CG C 26.406 0.125 1 225 41 23 LEU CD1 C 27.597 0.125 2 226 41 23 LEU CD2 C 25.295 0.125 2 227 41 23 LEU N N 121.636 0.160 1 228 42 24 LYS H H 8.249 0.006 1 229 42 24 LYS HA H 3.362 0.006 1 230 42 24 LYS HB2 H 1.848 0.006 2 231 42 24 LYS HB3 H 1.770 0.006 2 232 42 24 LYS HG2 H 1.546 0.006 2 233 42 24 LYS HG3 H 1.256 0.006 2 234 42 24 LYS HD2 H 1.775 0.006 2 235 42 24 LYS HD3 H 1.618 0.006 2 236 42 24 LYS HE2 H 2.971 0.006 1 237 42 24 LYS HE3 H 2.971 0.006 1 238 42 24 LYS CA C 59.985 0.125 1 239 42 24 LYS CB C 32.630 0.125 1 240 42 24 LYS CG C 25.556 0.125 1 241 42 24 LYS CD C 29.774 0.125 1 242 42 24 LYS CE C 41.886 0.125 1 243 42 24 LYS N N 117.624 0.160 1 244 43 25 GLN H H 8.399 0.006 1 245 43 25 GLN HA H 4.065 0.006 1 246 43 25 GLN HB2 H 1.992 0.006 2 247 43 25 GLN HB3 H 2.151 0.006 2 248 43 25 GLN HG2 H 2.452 0.006 2 249 43 25 GLN HG3 H 2.381 0.006 2 250 43 25 GLN HE21 H 6.937 0.006 2 251 43 25 GLN HE22 H 7.552 0.006 2 252 43 25 GLN CA C 58.174 0.125 1 253 43 25 GLN CB C 28.034 0.125 1 254 43 25 GLN CG C 33.589 0.125 1 255 43 25 GLN N N 118.079 0.160 1 256 43 25 GLN NE2 N 112.080 0.160 1 257 44 26 ASN H H 7.560 0.006 1 258 44 26 ASN HA H 4.442 0.006 1 259 44 26 ASN HB2 H 1.785 0.006 2 260 44 26 ASN HB3 H 2.038 0.006 2 261 44 26 ASN HD21 H 6.467 0.006 2 262 44 26 ASN HD22 H 5.759 0.006 2 263 44 26 ASN CA C 56.826 0.125 1 264 44 26 ASN CB C 39.095 0.125 1 265 44 26 ASN N N 115.758 0.160 1 266 44 26 ASN ND2 N 113.056 0.160 1 267 45 27 ILE H H 8.373 0.006 1 268 45 27 ILE HA H 4.210 0.006 1 269 45 27 ILE HB H 1.796 0.006 1 270 45 27 ILE HG12 H 1.110 0.006 2 271 45 27 ILE HG13 H 1.536 0.006 2 272 45 27 ILE HG2 H 1.044 0.006 1 273 45 27 ILE HD1 H 0.750 0.006 1 274 45 27 ILE CA C 63.663 0.125 1 275 45 27 ILE CB C 36.715 0.125 1 276 45 27 ILE CG1 C 29.252 0.125 1 277 45 27 ILE CG2 C 17.490 0.125 1 278 45 27 ILE CD1 C 12.233 0.125 1 279 45 27 ILE N N 123.454 0.160 1 280 46 28 ALA H H 7.874 0.006 1 281 46 28 ALA HA H 4.218 0.006 1 282 46 28 ALA HB H 1.571 0.006 1 283 46 28 ALA CA C 54.765 0.125 1 284 46 28 ALA CB C 17.452 0.125 1 285 46 28 ALA N N 124.583 0.160 1 286 47 29 ALA H H 7.226 0.006 1 287 47 29 ALA HA H 4.486 0.006 1 288 47 29 ALA HB H 1.476 0.006 1 289 47 29 ALA CA C 51.020 0.125 1 290 47 29 ALA CB C 19.030 0.125 1 291 47 29 ALA N N 116.345 0.160 1 292 48 30 ASN H H 8.252 0.006 1 293 48 30 ASN HA H 4.656 0.006 1 294 48 30 ASN HB2 H 2.765 0.006 2 295 48 30 ASN HB3 H 3.273 0.006 2 296 48 30 ASN HD21 H 6.846 0.006 2 297 48 30 ASN HD22 H 7.496 0.006 2 298 48 30 ASN CA C 54.128 0.125 1 299 48 30 ASN CB C 37.760 0.125 1 300 48 30 ASN N N 117.455 0.160 1 301 48 30 ASN ND2 N 110.108 0.160 1 302 49 31 GLN H H 8.437 0.006 1 303 49 31 GLN HA H 4.544 0.006 1 304 49 31 GLN HB2 H 1.896 0.006 2 305 49 31 GLN HB3 H 2.431 0.006 2 306 49 31 GLN HG2 H 2.280 0.006 2 307 49 31 GLN HG3 H 2.468 0.006 2 308 49 31 GLN HE21 H 7.140 0.006 2 309 49 31 GLN HE22 H 6.763 0.006 2 310 49 31 GLN CA C 54.391 0.125 1 311 49 31 GLN CB C 31.784 0.125 1 312 49 31 GLN CG C 32.579 0.125 1 313 49 31 GLN N N 111.723 0.160 1 314 49 31 GLN NE2 N 110.743 0.160 1 315 50 32 LEU H H 7.643 0.006 1 316 50 32 LEU HA H 4.416 0.006 1 317 50 32 LEU HB2 H 0.559 0.006 2 318 50 32 LEU HB3 H 1.916 0.006 2 319 50 32 LEU HG H 1.330 0.006 1 320 50 32 LEU HD1 H 0.323 0.006 2 321 50 32 LEU HD2 H 0.658 0.006 2 322 50 32 LEU CA C 55.024 0.125 1 323 50 32 LEU CB C 42.659 0.125 1 324 50 32 LEU CG C 26.669 0.125 1 325 50 32 LEU CD1 C 23.996 0.125 2 326 50 32 LEU CD2 C 26.780 0.125 2 327 50 32 LEU N N 122.443 0.160 1 328 51 33 VAL H H 9.484 0.006 1 329 51 33 VAL HA H 4.514 0.006 1 330 51 33 VAL HB H 2.113 0.006 1 331 51 33 VAL HG1 H 0.877 0.006 2 332 51 33 VAL HG2 H 0.827 0.006 2 333 51 33 VAL CA C 60.887 0.125 1 334 51 33 VAL CB C 34.085 0.125 1 335 51 33 VAL CG1 C 21.350 0.125 2 336 51 33 VAL CG2 C 21.100 0.125 2 337 51 33 VAL N N 130.781 0.160 1 338 52 34 TYR H H 8.486 0.006 1 339 52 34 TYR HA H 5.646 0.006 1 340 52 34 TYR HB2 H 3.047 0.006 2 341 52 34 TYR HB3 H 2.756 0.006 2 342 52 34 TYR HD1 H 7.079 0.006 1 343 52 34 TYR HD2 H 7.079 0.006 1 344 52 34 TYR HE1 H 6.868 0.006 1 345 52 34 TYR HE2 H 6.868 0.006 1 346 52 34 TYR CA C 54.720 0.125 1 347 52 34 TYR CB C 42.128 0.125 1 348 52 34 TYR CD1 C 132.300 0.125 3 349 52 34 TYR CD2 C 132.301 0.125 1 350 52 34 TYR CE1 C 117.410 0.125 3 351 52 34 TYR CE2 C 117.410 0.125 3 352 52 34 TYR N N 125.657 0.160 1 353 53 35 GLY H H 7.286 0.006 1 354 53 35 GLY HA2 H 2.987 0.006 2 355 53 35 GLY HA3 H 3.653 0.006 2 356 53 35 GLY CA C 43.768 0.125 1 357 53 35 GLY N N 114.259 0.160 1 358 54 36 ILE H H 7.571 0.006 1 359 54 36 ILE HA H 4.499 0.006 1 360 54 36 ILE HB H 1.621 0.006 1 361 54 36 ILE HG12 H 1.342 0.006 2 362 54 36 ILE HG13 H 1.130 0.006 2 363 54 36 ILE HG2 H 0.911 0.006 1 364 54 36 ILE HD1 H 0.884 0.006 1 365 54 36 ILE CA C 59.366 0.125 1 366 54 36 ILE CB C 40.798 0.125 1 367 54 36 ILE CG1 C 26.976 0.125 1 368 54 36 ILE CG2 C 17.225 0.125 1 369 54 36 ILE CD1 C 13.329 0.125 1 370 54 36 ILE N N 114.729 0.160 1 371 55 37 VAL H H 8.835 0.006 1 372 55 37 VAL HA H 3.982 0.006 1 373 55 37 VAL HB H 2.344 0.006 1 374 55 37 VAL HG1 H 1.380 0.006 2 375 55 37 VAL HG2 H 1.073 0.006 2 376 55 37 VAL CA C 65.103 0.125 1 377 55 37 VAL CB C 32.548 0.125 1 378 55 37 VAL CG1 C 23.738 0.125 2 379 55 37 VAL CG2 C 22.913 0.125 2 380 55 37 VAL N N 127.456 0.160 1 381 56 38 LYS H H 8.836 0.006 1 382 56 38 LYS HA H 4.970 0.006 1 383 56 38 LYS HB2 H 1.794 0.006 2 384 56 38 LYS HB3 H 1.967 0.006 2 385 56 38 LYS HG2 H 1.645 0.006 2 386 56 38 LYS HG3 H 1.716 0.006 2 387 56 38 LYS HD2 H 1.847 0.006 2 388 56 38 LYS HD3 H 1.785 0.006 2 389 56 38 LYS HE2 H 3.153 0.006 1 390 56 38 LYS HE3 H 3.153 0.006 1 391 56 38 LYS CA C 53.041 0.125 1 392 56 38 LYS CB C 32.973 0.125 1 393 56 38 LYS CG C 24.139 0.125 1 394 56 38 LYS CD C 28.757 0.125 1 395 56 38 LYS CE C 41.790 0.125 1 396 56 38 LYS N N 129.188 0.160 1 397 57 39 PRO HA H 4.454 0.006 1 398 57 39 PRO HB2 H 2.447 0.006 2 399 57 39 PRO HB3 H 2.002 0.006 2 400 57 39 PRO HG2 H 2.124 0.006 2 401 57 39 PRO HG3 H 2.192 0.006 2 402 57 39 PRO HD2 H 3.828 0.006 2 403 57 39 PRO HD3 H 3.981 0.006 2 404 57 39 PRO CA C 64.455 0.125 1 405 57 39 PRO CB C 31.722 0.125 1 406 57 39 PRO CG C 27.404 0.125 1 407 57 39 PRO CD C 50.263 0.125 1 408 58 40 SER H H 7.443 0.006 1 409 58 40 SER HA H 4.444 0.006 1 410 58 40 SER HB2 H 4.180 0.006 2 411 58 40 SER HB3 H 3.853 0.006 2 412 58 40 SER CA C 57.627 0.125 1 413 58 40 SER CB C 63.074 0.125 1 414 58 40 SER N N 108.557 0.160 1 415 59 41 ASP H H 8.100 0.006 1 416 59 41 ASP HA H 4.679 0.006 1 417 59 41 ASP HB2 H 2.631 0.006 2 418 59 41 ASP HB3 H 2.965 0.006 2 419 59 41 ASP CA C 54.883 0.125 1 420 59 41 ASP CB C 41.621 0.125 1 421 59 41 ASP N N 123.000 0.160 1 422 60 42 THR H H 8.593 0.006 1 423 60 42 THR HA H 4.428 0.006 1 424 60 42 THR HB H 4.187 0.006 1 425 60 42 THR HG2 H 1.187 0.006 1 426 60 42 THR CA C 61.343 0.125 1 427 60 42 THR CB C 68.162 0.125 1 428 60 42 THR CG2 C 21.261 0.125 1 429 60 42 THR N N 116.651 0.160 1 430 61 43 VAL H H 7.725 0.006 1 431 61 43 VAL HA H 4.694 0.006 1 432 61 43 VAL HB H 1.942 0.006 1 433 61 43 VAL HG1 H 0.935 0.006 2 434 61 43 VAL HG2 H 0.713 0.006 1 435 61 43 VAL CA C 57.914 0.125 1 436 61 43 VAL CB C 32.910 0.125 1 437 61 43 VAL CG1 C 22.651 0.125 2 438 61 43 VAL CG2 C 18.345 0.125 1 439 61 43 VAL N N 120.517 0.160 1 440 62 44 PRO HA H 4.396 0.006 1 441 62 44 PRO HB2 H 1.622 0.006 2 442 62 44 PRO HB3 H 2.323 0.006 2 443 62 44 PRO HG2 H 1.959 0.006 2 444 62 44 PRO HG3 H 1.680 0.006 2 445 62 44 PRO HD2 H 3.167 0.006 2 446 62 44 PRO HD3 H 3.780 0.006 2 447 62 44 PRO CA C 61.364 0.125 1 448 62 44 PRO CB C 31.855 0.125 1 449 62 44 PRO CG C 27.313 0.125 1 450 62 44 PRO CD C 49.932 0.125 1 451 63 45 ALA H H 7.949 0.006 1 452 63 45 ALA HA H 4.129 0.006 1 453 63 45 ALA HB H 1.326 0.006 1 454 63 45 ALA CA C 52.458 0.125 1 455 63 45 ALA CB C 18.454 0.125 1 456 63 45 ALA N N 120.777 0.160 1 457 64 46 GLY H H 8.482 0.006 1 458 64 46 GLY HA2 H 3.705 0.006 2 459 64 46 GLY HA3 H 3.998 0.006 2 460 64 46 GLY CA C 45.398 0.125 1 461 64 46 GLY N N 107.435 0.160 1 462 65 47 VAL H H 7.559 0.006 1 463 65 47 VAL HA H 3.672 0.006 1 464 65 47 VAL HB H 1.482 0.006 1 465 65 47 VAL HG1 H -0.172 0.006 2 466 65 47 VAL HG2 H -0.407 0.006 2 467 65 47 VAL CA C 58.904 0.125 1 468 65 47 VAL CB C 30.625 0.125 1 469 65 47 VAL CG1 C 17.084 0.125 2 470 65 47 VAL CG2 C 20.978 0.125 2 471 65 47 VAL N N 111.730 0.160 1 472 66 48 ASP H H 7.779 0.006 1 473 66 48 ASP HA H 4.133 0.006 1 474 66 48 ASP HB2 H 2.481 0.006 2 475 66 48 ASP HB3 H 2.540 0.006 2 476 66 48 ASP CA C 56.042 0.125 1 477 66 48 ASP CB C 40.249 0.125 1 478 66 48 ASP N N 118.455 0.160 1 479 67 49 ASP H H 8.437 0.006 1 480 67 49 ASP HA H 4.657 0.006 1 481 67 49 ASP HB2 H 2.993 0.006 2 482 67 49 ASP HB3 H 2.862 0.006 2 483 67 49 ASP CA C 54.311 0.125 1 484 67 49 ASP CB C 39.618 0.125 1 485 67 49 ASP N N 115.200 0.160 1 486 68 50 TYR H H 8.120 0.006 1 487 68 50 TYR HA H 4.463 0.006 1 488 68 50 TYR HB2 H 3.476 0.006 2 489 68 50 TYR HB3 H 3.572 0.006 2 490 68 50 TYR HD1 H 7.130 0.006 1 491 68 50 TYR HD2 H 7.130 0.006 1 492 68 50 TYR HE1 H 6.704 0.006 1 493 68 50 TYR HE2 H 6.704 0.006 1 494 68 50 TYR CA C 58.381 0.125 1 495 68 50 TYR CB C 37.808 0.125 1 496 68 50 TYR CD1 C 131.772 0.125 3 497 68 50 TYR CD2 C 131.772 0.125 3 498 68 50 TYR CE1 C 118.269 0.125 3 499 68 50 TYR CE2 C 118.269 0.125 3 500 68 50 TYR N N 121.711 0.160 1 501 69 51 SER H H 8.446 0.006 1 502 69 51 SER HA H 5.136 0.006 1 503 69 51 SER HB2 H 3.524 0.006 2 504 69 51 SER HB3 H 2.241 0.006 2 505 69 51 SER CA C 56.913 0.125 1 506 69 51 SER CB C 64.241 0.125 1 507 69 51 SER N N 116.580 0.160 1 508 70 52 TYR H H 8.606 0.006 1 509 70 52 TYR HA H 6.090 0.006 1 510 70 52 TYR HB2 H 2.813 0.006 2 511 70 52 TYR HB3 H 2.352 0.006 2 512 70 52 TYR HD1 H 6.613 0.006 1 513 70 52 TYR HD2 H 6.613 0.006 1 514 70 52 TYR HE1 H 6.419 0.006 1 515 70 52 TYR HE2 H 6.419 0.006 1 516 70 52 TYR CA C 56.154 0.125 1 517 70 52 TYR CB C 41.258 0.125 1 518 70 52 TYR CD1 C 133.130 0.125 3 519 70 52 TYR CD2 C 133.126 0.125 3 520 70 52 TYR CE1 C 116.520 0.125 3 521 70 52 TYR CE2 C 116.527 0.125 3 522 70 52 TYR N N 117.000 0.160 1 523 71 53 LEU H H 8.681 0.006 1 524 71 53 LEU HA H 5.847 0.006 1 525 71 53 LEU HB2 H 2.007 0.006 2 526 71 53 LEU HB3 H 1.541 0.006 2 527 71 53 LEU HG H 1.982 0.006 1 528 71 53 LEU HD1 H 0.847 0.006 2 529 71 53 LEU HD2 H 1.162 0.006 2 530 71 53 LEU CA C 53.076 0.125 1 531 71 53 LEU CB C 46.636 0.125 1 532 71 53 LEU CG C 26.994 0.125 1 533 71 53 LEU CD1 C 26.307 0.125 2 534 71 53 LEU CD2 C 23.806 0.125 2 535 71 53 LEU N N 116.024 0.160 1 536 72 54 VAL H H 9.082 0.006 1 537 72 54 VAL HA H 4.896 0.006 1 538 72 54 VAL HB H 2.062 0.006 1 539 72 54 VAL HG1 H 0.874 0.006 2 540 72 54 VAL HG2 H 1.265 0.006 2 541 72 54 VAL CA C 60.174 0.125 1 542 72 54 VAL CB C 36.448 0.125 1 543 72 54 VAL CG1 C 19.543 0.125 2 544 72 54 VAL CG2 C 21.569 0.125 2 545 72 54 VAL N N 119.827 0.160 1 546 73 55 ALA H H 9.130 0.006 1 547 73 55 ALA HA H 5.074 0.006 1 548 73 55 ALA HB H 1.459 0.006 1 549 73 55 ALA CA C 50.753 0.125 1 550 73 55 ALA CB C 19.137 0.125 1 551 73 55 ALA N N 128.802 0.160 1 552 74 56 ALA H H 9.258 0.006 1 553 74 56 ALA HA H 4.043 0.006 1 554 74 56 ALA HB H 1.464 0.006 1 555 74 56 ALA CA C 53.961 0.125 1 556 74 56 ALA CB C 18.211 0.125 1 557 74 56 ALA N N 125.487 0.160 1 558 75 57 ASP H H 8.239 0.006 1 559 75 57 ASP HA H 4.662 0.006 1 560 75 57 ASP HB2 H 2.760 0.006 2 561 75 57 ASP HB3 H 2.864 0.006 2 562 75 57 ASP CA C 53.247 0.125 1 563 75 57 ASP CB C 39.942 0.125 1 564 75 57 ASP N N 114.298 0.160 1 565 76 58 ASP H H 7.789 0.006 1 566 76 58 ASP HA H 4.972 0.006 1 567 76 58 ASP HB2 H 2.920 0.006 2 568 76 58 ASP HB3 H 2.588 0.006 2 569 76 58 ASP CA C 53.174 0.125 1 570 76 58 ASP CB C 41.062 0.125 1 571 76 58 ASP N N 120.498 0.160 1 572 77 59 GLN H H 8.841 0.006 1 573 77 59 GLN HA H 4.192 0.006 1 574 77 59 GLN HB2 H 1.990 0.006 2 575 77 59 GLN HB3 H 2.226 0.006 2 576 77 59 GLN HG2 H 2.521 0.006 2 577 77 59 GLN HG3 H 2.410 0.006 2 578 77 59 GLN HE21 H 7.602 0.006 2 579 77 59 GLN HE22 H 6.783 0.006 2 580 77 59 GLN CA C 57.482 0.125 1 581 77 59 GLN CB C 28.540 0.125 1 582 77 59 GLN CG C 33.998 0.125 1 583 77 59 GLN N N 122.765 0.160 1 584 77 59 GLN NE2 N 112.092 0.160 1 585 78 60 ASP H H 8.240 0.006 1 586 78 60 ASP HA H 4.886 0.006 1 587 78 60 ASP HB2 H 2.695 0.006 2 588 78 60 ASP HB3 H 2.918 0.006 2 589 78 60 ASP CA C 54.377 0.125 1 590 78 60 ASP CB C 41.714 0.125 1 591 78 60 ASP N N 117.081 0.160 1 592 79 61 GLY H H 8.034 0.006 1 593 79 61 GLY HA2 H 4.408 0.006 2 594 79 61 GLY HA3 H 3.801 0.006 2 595 79 61 GLY CA C 45.147 0.125 1 596 79 61 GLY N N 111.743 0.160 1 597 80 62 THR H H 7.703 0.006 1 598 80 62 THR HA H 4.316 0.006 1 599 80 62 THR HB H 3.250 0.006 1 600 80 62 THR HG2 H -0.158 0.006 1 601 80 62 THR CA C 63.280 0.125 1 602 80 62 THR CB C 69.119 0.125 1 603 80 62 THR CG2 C 18.879 0.125 1 604 80 62 THR N N 120.299 0.160 1 605 81 63 ILE H H 8.072 0.006 1 606 81 63 ILE HA H 4.697 0.006 1 607 81 63 ILE HB H 1.552 0.006 1 608 81 63 ILE HG12 H 1.474 0.006 2 609 81 63 ILE HG13 H 0.032 0.006 2 610 81 63 ILE HG2 H 0.672 0.006 1 611 81 63 ILE HD1 H 0.318 0.006 1 612 81 63 ILE CA C 60.490 0.125 1 613 81 63 ILE CB C 41.359 0.125 1 614 81 63 ILE CG1 C 27.375 0.125 1 615 81 63 ILE CG2 C 15.611 0.125 1 616 81 63 ILE CD1 C 14.897 0.125 1 617 81 63 ILE N N 123.458 0.160 1 618 82 64 ILE H H 7.994 0.006 1 619 82 64 ILE HA H 4.532 0.006 1 620 82 64 ILE HB H 1.898 0.006 1 621 82 64 ILE HG12 H 1.372 0.006 2 622 82 64 ILE HG13 H 0.849 0.006 2 623 82 64 ILE HG2 H 0.858 0.006 1 624 82 64 ILE HD1 H 0.670 0.006 1 625 82 64 ILE CA C 59.931 0.125 1 626 82 64 ILE CB C 40.771 0.125 1 627 82 64 ILE CG1 C 26.894 0.125 1 628 82 64 ILE CG2 C 17.198 0.125 1 629 82 64 ILE CD1 C 13.927 0.125 1 630 82 64 ILE N N 124.034 0.160 1 631 83 65 PHE H H 9.651 0.006 1 632 83 65 PHE HA H 6.095 0.006 1 633 83 65 PHE HB2 H 3.293 0.006 2 634 83 65 PHE HB3 H 3.401 0.006 2 635 83 65 PHE HD1 H 7.214 0.006 1 636 83 65 PHE HD2 H 7.214 0.006 1 637 83 65 PHE HE1 H 6.984 0.006 1 638 83 65 PHE HE2 H 6.984 0.006 1 639 83 65 PHE HZ H 7.041 0.006 1 640 83 65 PHE CA C 56.026 0.125 1 641 83 65 PHE CB C 40.728 0.125 1 642 83 65 PHE CD1 C 132.094 0.125 3 643 83 65 PHE CD2 C 132.088 0.125 3 644 83 65 PHE CE1 C 130.465 0.125 3 645 83 65 PHE CE2 C 130.469 0.125 3 646 83 65 PHE CZ C 128.852 0.125 1 647 83 65 PHE N N 124.752 0.160 1 648 84 66 PHE H H 9.442 0.006 1 649 84 66 PHE HA H 6.299 0.006 1 650 84 66 PHE HB2 H 2.989 0.006 2 651 84 66 PHE HB3 H 2.666 0.006 2 652 84 66 PHE HD1 H 6.904 0.006 1 653 84 66 PHE HD2 H 6.904 0.006 1 654 84 66 PHE HE1 H 6.891 0.006 1 655 84 66 PHE HE2 H 6.891 0.006 1 656 84 66 PHE CA C 55.526 0.125 1 657 84 66 PHE CB C 41.698 0.125 1 658 84 66 PHE CD1 C 131.466 0.125 3 659 84 66 PHE CD2 C 131.459 0.125 3 660 84 66 PHE CE1 C 128.104 0.125 3 661 84 66 PHE CE2 C 128.105 0.125 3 662 84 66 PHE N N 119.121 0.160 1 663 85 67 LYS H H 8.787 0.006 1 664 85 67 LYS HA H 4.420 0.006 1 665 85 67 LYS HB2 H 1.022 0.006 2 666 85 67 LYS HB3 H 0.176 0.006 2 667 85 67 LYS HG2 H 1.054 0.006 2 668 85 67 LYS HG3 H 0.967 0.006 2 669 85 67 LYS HD2 H 1.420 0.006 2 670 85 67 LYS HD3 H 1.282 0.006 2 671 85 67 LYS HE2 H 2.864 0.006 1 672 85 67 LYS HE3 H 2.864 0.006 1 673 85 67 LYS CA C 54.536 0.125 1 674 85 67 LYS CB C 34.020 0.125 1 675 85 67 LYS CG C 24.596 0.125 1 676 85 67 LYS CD C 29.218 0.125 1 677 85 67 LYS CE C 42.337 0.125 1 678 85 67 LYS N N 120.999 0.160 1 679 86 68 ALA H H 8.912 0.006 1 680 86 68 ALA HA H 5.042 0.006 1 681 86 68 ALA HB H 1.503 0.006 1 682 86 68 ALA CA C 50.932 0.125 1 683 86 68 ALA CB C 19.340 0.125 1 684 86 68 ALA N N 130.132 0.160 1 685 87 69 GLU H H 8.922 0.006 1 686 87 69 GLU HA H 4.596 0.006 1 687 87 69 GLU HB2 H 2.020 0.006 2 688 87 69 GLU HB3 H 1.858 0.006 2 689 87 69 GLU HG2 H 2.188 0.006 2 690 87 69 GLU HG3 H 2.147 0.006 2 691 87 69 GLU CA C 54.753 0.125 1 692 87 69 GLU CB C 30.615 0.125 1 693 87 69 GLU CG C 35.866 0.125 1 694 87 69 GLU N N 126.526 0.160 1 695 88 70 GLY H H 8.790 0.006 1 696 88 70 GLY HA2 H 3.725 0.006 2 697 88 70 GLY HA3 H 4.147 0.006 2 698 88 70 GLY CA C 47.040 0.125 1 699 88 70 GLY N N 115.459 0.160 1 700 89 71 GLN H H 8.080 0.006 1 701 89 71 GLN HA H 4.503 0.006 1 702 89 71 GLN HB2 H 2.623 0.006 2 703 89 71 GLN HB3 H 2.124 0.006 2 704 89 71 GLN HG2 H 2.518 0.006 1 705 89 71 GLN HG3 H 2.518 0.006 1 706 89 71 GLN HE21 H 6.852 0.006 2 707 89 71 GLN HE22 H 7.822 0.006 2 708 89 71 GLN CA C 55.410 0.125 1 709 89 71 GLN CB C 29.003 0.125 1 710 89 71 GLN CG C 33.909 0.125 1 711 89 71 GLN N N 116.778 0.160 1 712 89 71 GLN NE2 N 112.085 0.160 1 713 90 72 THR H H 8.072 0.006 1 714 90 72 THR HA H 4.726 0.006 1 715 90 72 THR HB H 4.206 0.006 1 716 90 72 THR HG2 H 1.217 0.006 1 717 90 72 THR CA C 62.134 0.125 1 718 90 72 THR CB C 70.713 0.125 1 719 90 72 THR CG2 C 22.017 0.125 1 720 90 72 THR N N 116.670 0.160 1 721 91 73 VAL H H 9.264 0.006 1 722 91 73 VAL HA H 4.692 0.006 1 723 91 73 VAL HB H 1.967 0.006 1 724 91 73 VAL HG1 H 0.814 0.006 2 725 91 73 VAL HG2 H 0.796 0.006 2 726 91 73 VAL CA C 60.702 0.125 1 727 91 73 VAL CB C 33.374 0.125 1 728 91 73 VAL CG1 C 21.844 0.125 2 729 91 73 VAL CG2 C 20.739 0.125 2 730 91 73 VAL N N 125.488 0.160 1 731 92 74 ILE H H 8.805 0.006 1 732 92 74 ILE HA H 4.564 0.006 1 733 92 74 ILE HB H 2.098 0.006 1 734 92 74 ILE HG12 H 1.625 0.006 2 735 92 74 ILE HG13 H 1.345 0.006 2 736 92 74 ILE HG2 H 1.161 0.006 1 737 92 74 ILE HD1 H 0.922 0.006 1 738 92 74 ILE CA C 60.277 0.125 1 739 92 74 ILE CB C 38.023 0.125 1 740 92 74 ILE CG1 C 27.716 0.125 1 741 92 74 ILE CG2 C 18.801 0.125 1 742 92 74 ILE CD1 C 12.450 0.125 1 743 92 74 ILE N N 128.660 0.160 1 744 93 75 ILE H H 9.022 0.006 1 745 93 75 ILE HA H 5.312 0.006 1 746 93 75 ILE HB H 1.918 0.006 1 747 93 75 ILE HG12 H 0.895 0.006 2 748 93 75 ILE HG13 H 1.828 0.006 2 749 93 75 ILE HG2 H 1.065 0.006 1 750 93 75 ILE HD1 H 0.806 0.006 1 751 93 75 ILE CA C 59.556 0.125 1 752 93 75 ILE CB C 40.607 0.125 1 753 93 75 ILE CG1 C 27.963 0.125 1 754 93 75 ILE CG2 C 19.302 0.125 1 755 93 75 ILE CD1 C 14.881 0.125 1 756 93 75 ILE N N 126.815 0.160 1 757 94 76 LYS H H 9.676 0.006 1 758 94 76 LYS HA H 5.981 0.006 1 759 94 76 LYS HB2 H 1.746 0.006 2 760 94 76 LYS HB3 H 1.701 0.006 2 761 94 76 LYS HG2 H 1.508 0.006 2 762 94 76 LYS HG3 H 1.388 0.006 2 763 94 76 LYS HD2 H 1.249 0.006 2 764 94 76 LYS HD3 H 1.445 0.006 2 765 94 76 LYS HE2 H 2.857 0.006 1 766 94 76 LYS HE3 H 2.857 0.006 1 767 94 76 LYS CA C 54.451 0.125 1 768 94 76 LYS CB C 36.336 0.125 1 769 94 76 LYS CG C 26.384 0.125 1 770 94 76 LYS CD C 29.962 0.125 1 771 94 76 LYS CE C 42.383 0.125 1 772 94 76 LYS N N 126.455 0.160 1 773 95 77 TYR H H 9.170 0.006 1 774 95 77 TYR HA H 5.857 0.006 1 775 95 77 TYR HB2 H 3.062 0.006 2 776 95 77 TYR HB3 H 2.921 0.006 2 777 95 77 TYR HD1 H 6.849 0.006 1 778 95 77 TYR HD2 H 6.849 0.006 1 779 95 77 TYR HE1 H 6.598 0.006 1 780 95 77 TYR HE2 H 6.598 0.006 1 781 95 77 TYR CA C 54.906 0.125 1 782 95 77 TYR CB C 42.825 0.125 1 783 95 77 TYR CD1 C 133.358 0.125 3 784 95 77 TYR CD2 C 133.362 0.125 3 785 95 77 TYR CE1 C 117.540 0.125 3 786 95 77 TYR CE2 C 117.535 0.125 1 787 95 77 TYR N N 119.703 0.160 1 788 96 78 THR H H 8.220 0.006 1 789 96 78 THR HA H 4.642 0.006 1 790 96 78 THR HB H 4.303 0.006 1 791 96 78 THR HG2 H 1.063 0.006 1 792 96 78 THR CA C 58.864 0.125 1 793 96 78 THR CB C 68.774 0.125 1 794 96 78 THR CG2 C 19.607 0.125 1 795 96 78 THR N N 112.861 0.160 1 796 97 79 SER H H 8.210 0.006 1 797 97 79 SER HA H 4.711 0.006 1 798 97 79 SER HB2 H 3.847 0.006 2 799 97 79 SER HB3 H 3.933 0.006 2 800 97 79 SER CA C 58.384 0.125 1 801 97 79 SER CB C 63.729 0.125 1 802 97 79 SER N N 118.537 0.160 1 803 98 80 GLN H H 7.878 0.006 1 804 98 80 GLN HA H 4.635 0.006 1 805 98 80 GLN HB2 H 2.084 0.006 2 806 98 80 GLN HB3 H 1.968 0.006 2 807 98 80 GLN HG2 H 2.429 0.006 1 808 98 80 GLN HG3 H 2.429 0.006 1 809 98 80 GLN HE21 H 6.758 0.006 2 810 98 80 GLN HE22 H 7.403 0.006 2 811 98 80 GLN CA C 55.306 0.125 1 812 98 80 GLN CB C 31.329 0.125 1 813 98 80 GLN CG C 33.850 0.125 1 814 98 80 GLN N N 120.513 0.160 1 815 98 80 GLN NE2 N 110.750 0.160 1 816 99 81 ARG H H 8.291 0.006 1 817 99 81 ARG HA H 3.916 0.006 1 818 99 81 ARG HB2 H 1.931 0.006 2 819 99 81 ARG HB3 H 1.866 0.006 2 820 99 81 ARG HG2 H 1.674 0.006 1 821 99 81 ARG HG3 H 1.674 0.006 1 822 99 81 ARG HD2 H 3.260 0.006 1 823 99 81 ARG HD3 H 3.260 0.006 1 824 99 81 ARG CA C 57.953 0.125 1 825 99 81 ARG CB C 29.989 0.125 1 826 99 81 ARG CG C 26.772 0.125 1 827 99 81 ARG CD C 43.134 0.125 1 828 99 81 ARG N N 124.965 0.160 1 829 100 82 ASN H H 8.510 0.006 1 830 100 82 ASN HA H 4.672 0.006 1 831 100 82 ASN HB2 H 2.960 0.006 2 832 100 82 ASN HB3 H 2.997 0.006 2 833 100 82 ASN HD21 H 7.537 0.006 2 834 100 82 ASN HD22 H 6.831 0.006 2 835 100 82 ASN CA C 53.378 0.125 1 836 100 82 ASN CB C 37.566 0.125 1 837 100 82 ASN N N 114.836 0.160 1 838 100 82 ASN ND2 N 112.138 0.160 1 839 101 83 THR H H 7.933 0.006 1 840 101 83 THR HA H 4.588 0.006 1 841 101 83 THR HB H 4.316 0.006 1 842 101 83 THR HG2 H 1.239 0.006 1 843 101 83 THR CA C 60.863 0.125 1 844 101 83 THR CB C 70.561 0.125 1 845 101 83 THR CG2 C 21.566 0.125 1 846 101 83 THR N N 112.759 0.160 1 847 102 84 LYS H H 8.105 0.006 1 848 102 84 LYS HA H 4.137 0.006 1 849 102 84 LYS HB2 H 1.808 0.006 1 850 102 84 LYS HB3 H 1.808 0.006 1 851 102 84 LYS HG2 H 1.515 0.006 1 852 102 84 LYS HG3 H 1.515 0.006 1 853 102 84 LYS HD2 H 1.738 0.006 1 854 102 84 LYS HD3 H 1.738 0.006 1 855 102 84 LYS HE2 H 3.064 0.006 1 856 102 84 LYS HE3 H 3.064 0.006 1 857 102 84 LYS CA C 56.457 0.125 1 858 102 84 LYS CB C 33.030 0.125 1 859 102 84 LYS CG C 24.431 0.125 1 860 102 84 LYS CD C 29.095 0.125 1 861 102 84 LYS CE C 41.980 0.125 1 862 102 84 LYS N N 121.960 0.160 1 863 103 85 LEU H H 8.127 0.006 1 864 103 85 LEU HA H 4.111 0.006 1 865 103 85 LEU HB2 H 1.640 0.006 2 866 103 85 LEU HB3 H 1.292 0.006 2 867 103 85 LEU HG H 1.778 0.006 1 868 103 85 LEU HD1 H 0.798 0.006 1 869 103 85 LEU HD2 H 0.685 0.006 2 870 103 85 LEU CA C 54.799 0.125 1 871 103 85 LEU CB C 42.342 0.125 1 872 103 85 LEU CG C 26.288 0.125 1 873 103 85 LEU CD1 C 23.105 0.125 1 874 103 85 LEU CD2 C 26.057 0.125 2 875 103 85 LEU N N 121.890 0.160 1 876 104 86 LYS H H 8.613 0.006 1 877 104 86 LYS HA H 4.370 0.006 1 878 104 86 LYS HB2 H 0.824 0.006 2 879 104 86 LYS HB3 H 1.513 0.006 2 880 104 86 LYS HG2 H 1.440 0.006 2 881 104 86 LYS HG3 H 1.384 0.006 2 882 104 86 LYS HD2 H 1.653 0.006 2 883 104 86 LYS HD3 H 1.693 0.006 2 884 104 86 LYS HE2 H 3.058 0.006 1 885 104 86 LYS HE3 H 3.058 0.006 1 886 104 86 LYS CA C 55.074 0.125 1 887 104 86 LYS CB C 33.487 0.125 1 888 104 86 LYS CG C 25.278 0.125 1 889 104 86 LYS CD C 28.879 0.125 1 890 104 86 LYS CE C 42.058 0.125 1 891 104 86 LYS N N 124.375 0.160 1 892 105 87 ALA H H 8.216 0.006 1 893 105 87 ALA HA H 5.964 0.006 1 894 105 87 ALA HB H 1.403 0.006 1 895 105 87 ALA CA C 50.311 0.125 1 896 105 87 ALA CB C 22.376 0.125 1 897 105 87 ALA N N 121.550 0.160 1 898 106 88 LYS H H 9.635 0.006 1 899 106 88 LYS HA H 4.667 0.006 1 900 106 88 LYS HB2 H 1.883 0.006 1 901 106 88 LYS HB3 H 1.883 0.006 1 902 106 88 LYS HG2 H 1.553 0.006 1 903 106 88 LYS HG3 H 1.553 0.006 1 904 106 88 LYS HD2 H 1.762 0.006 1 905 106 88 LYS HD3 H 1.762 0.006 1 906 106 88 LYS HE2 H 3.051 0.006 1 907 106 88 LYS HE3 H 3.051 0.006 1 908 106 88 LYS CA C 55.618 0.125 1 909 106 88 LYS CB C 37.209 0.125 1 910 106 88 LYS CG C 24.894 0.125 1 911 106 88 LYS CD C 29.294 0.125 1 912 106 88 LYS CE C 42.008 0.125 1 913 106 88 LYS N N 122.765 0.160 1 914 107 89 ALA H H 8.450 0.006 1 915 107 89 ALA HA H 5.560 0.006 1 916 107 89 ALA HB H 1.371 0.006 1 917 107 89 ALA CA C 50.542 0.125 1 918 107 89 ALA CB C 20.284 0.125 1 919 107 89 ALA N N 125.792 0.160 1 920 108 90 LEU H H 8.921 0.006 1 921 108 90 LEU HA H 5.016 0.006 1 922 108 90 LEU HB2 H 1.557 0.006 1 923 108 90 LEU HB3 H 1.557 0.006 1 924 108 90 LEU HG H 1.606 0.006 1 925 108 90 LEU HD1 H 0.868 0.006 2 926 108 90 LEU HD2 H 1.020 0.006 2 927 108 90 LEU CA C 52.744 0.125 1 928 108 90 LEU CB C 45.958 0.125 1 929 108 90 LEU CG C 27.336 0.125 1 930 108 90 LEU CD1 C 26.355 0.125 2 931 108 90 LEU CD2 C 23.598 0.125 2 932 108 90 LEU N N 123.463 0.160 1 933 109 91 THR H H 8.794 0.006 1 934 109 91 THR HA H 5.102 0.006 1 935 109 91 THR HB H 4.751 0.006 1 936 109 91 THR HG2 H 1.416 0.006 1 937 109 91 THR CA C 60.261 0.125 1 938 109 91 THR CB C 70.374 0.125 1 939 109 91 THR CG2 C 21.977 0.125 1 940 109 91 THR N N 112.084 0.160 1 941 110 92 LEU H H 8.875 0.006 1 942 110 92 LEU HA H 4.046 0.006 1 943 110 92 LEU HB2 H 1.761 0.006 2 944 110 92 LEU HB3 H 1.644 0.006 2 945 110 92 LEU HG H 1.590 0.006 1 946 110 92 LEU HD1 H 0.930 0.006 2 947 110 92 LEU HD2 H 0.800 0.006 2 948 110 92 LEU CA C 57.713 0.125 1 949 110 92 LEU CB C 41.398 0.125 1 950 110 92 LEU CG C 27.215 0.125 1 951 110 92 LEU CD1 C 24.660 0.125 2 952 110 92 LEU CD2 C 23.793 0.125 2 953 110 92 LEU N N 123.302 0.160 1 954 111 93 SER H H 8.678 0.006 1 955 111 93 SER HA H 4.205 0.006 1 956 111 93 SER HB2 H 3.985 0.006 2 957 111 93 SER HB3 H 4.013 0.006 2 958 111 93 SER CA C 61.484 0.125 1 959 111 93 SER CB C 62.091 0.125 1 960 111 93 SER N N 112.615 0.160 1 961 112 94 GLN H H 7.814 0.006 1 962 112 94 GLN HA H 4.141 0.006 1 963 112 94 GLN HB2 H 2.332 0.006 2 964 112 94 GLN HB3 H 2.183 0.006 2 965 112 94 GLN HG2 H 2.524 0.006 2 966 112 94 GLN HG3 H 2.482 0.006 2 967 112 94 GLN HE21 H 6.841 0.006 2 968 112 94 GLN HE22 H 7.576 0.006 2 969 112 94 GLN CA C 58.638 0.125 1 970 112 94 GLN CB C 28.123 0.125 1 971 112 94 GLN CG C 33.723 0.125 1 972 112 94 GLN N N 122.597 0.160 1 973 112 94 GLN NE2 N 112.092 0.160 1 974 113 95 LEU H H 7.875 0.006 1 975 113 95 LEU HA H 4.222 0.006 1 976 113 95 LEU HB2 H 1.468 0.006 2 977 113 95 LEU HB3 H 1.997 0.006 2 978 113 95 LEU HG H 1.858 0.006 1 979 113 95 LEU HD1 H 0.704 0.006 2 980 113 95 LEU HD2 H 0.919 0.006 2 981 113 95 LEU CA C 57.459 0.125 1 982 113 95 LEU CB C 42.280 0.125 1 983 113 95 LEU CG C 26.215 0.125 1 984 113 95 LEU CD1 C 24.891 0.125 2 985 113 95 LEU CD2 C 23.215 0.125 2 986 113 95 LEU N N 119.232 0.160 1 987 114 96 LYS H H 8.668 0.006 1 988 114 96 LYS HA H 4.083 0.006 1 989 114 96 LYS HB2 H 2.100 0.006 1 990 114 96 LYS HB3 H 2.100 0.006 1 991 114 96 LYS HG2 H 1.599 0.006 2 992 114 96 LYS HG3 H 1.797 0.006 2 993 114 96 LYS HD2 H 1.774 0.006 2 994 114 96 LYS HD3 H 1.621 0.006 2 995 114 96 LYS HE2 H 2.808 0.006 2 996 114 96 LYS HE3 H 2.966 0.006 2 997 114 96 LYS CA C 59.495 0.125 1 998 114 96 LYS CB C 32.396 0.125 1 999 114 96 LYS CG C 25.606 0.125 1 1000 114 96 LYS CD C 29.826 0.125 1 1001 114 96 LYS CE C 42.042 0.125 1 1002 114 96 LYS N N 118.429 0.160 1 1003 115 97 LYS H H 7.732 0.006 1 1004 115 97 LYS HA H 4.075 0.006 1 1005 115 97 LYS HB2 H 1.973 0.006 2 1006 115 97 LYS HB3 H 1.908 0.006 2 1007 115 97 LYS HG2 H 1.557 0.006 2 1008 115 97 LYS HG3 H 1.473 0.006 2 1009 115 97 LYS HD2 H 1.702 0.006 1 1010 115 97 LYS HD3 H 1.702 0.006 1 1011 115 97 LYS HE2 H 3.029 0.006 1 1012 115 97 LYS HE3 H 3.029 0.006 1 1013 115 97 LYS CA C 58.606 0.125 1 1014 115 97 LYS CB C 32.391 0.125 1 1015 115 97 LYS CG C 24.884 0.125 1 1016 115 97 LYS CD C 29.153 0.125 1 1017 115 97 LYS CE C 41.982 0.125 1 1018 115 97 LYS N N 117.609 0.160 1 1019 116 98 GLU H H 7.616 0.006 1 1020 116 98 GLU HA H 3.951 0.006 1 1021 116 98 GLU HB2 H 1.517 0.006 2 1022 116 98 GLU HB3 H 1.103 0.006 2 1023 116 98 GLU HG2 H 1.950 0.006 2 1024 116 98 GLU HG3 H 1.570 0.006 2 1025 116 98 GLU CA C 57.993 0.125 1 1026 116 98 GLU CB C 30.176 0.125 1 1027 116 98 GLU CG C 35.806 0.125 1 1028 116 98 GLU N N 115.048 0.160 1 1029 117 99 PHE H H 7.746 0.006 1 1030 117 99 PHE HA H 5.049 0.006 1 1031 117 99 PHE HB2 H 2.785 0.006 2 1032 117 99 PHE HB3 H 3.396 0.006 2 1033 117 99 PHE HD1 H 7.365 0.006 1 1034 117 99 PHE HD2 H 7.365 0.006 1 1035 117 99 PHE HE1 H 7.225 0.006 1 1036 117 99 PHE HE2 H 7.225 0.006 1 1037 117 99 PHE CA C 57.163 0.125 1 1038 117 99 PHE CB C 42.278 0.125 1 1039 117 99 PHE CD1 C 131.569 0.125 1 1040 117 99 PHE CD2 C 131.570 0.125 3 1041 117 99 PHE CE1 C 130.543 0.125 3 1042 117 99 PHE CE2 C 130.540 0.125 3 1043 117 99 PHE N N 111.237 0.160 1 1044 118 100 TYR H H 8.445 0.006 1 1045 118 100 TYR HA H 4.703 0.006 1 1046 118 100 TYR HB2 H 2.532 0.006 2 1047 118 100 TYR HB3 H 3.541 0.006 2 1048 118 100 TYR HD1 H 7.287 0.006 1 1049 118 100 TYR HD2 H 7.287 0.006 1 1050 118 100 TYR HE1 H 7.001 0.006 1 1051 118 100 TYR HE2 H 7.001 0.006 1 1052 118 100 TYR CA C 57.072 0.125 1 1053 118 100 TYR CB C 43.203 0.125 1 1054 118 100 TYR CD1 C 133.142 0.125 3 1055 118 100 TYR CD2 C 133.135 0.125 3 1056 118 100 TYR CE1 C 117.870 0.125 3 1057 118 100 TYR CE2 C 117.870 0.125 3 1058 118 100 TYR N N 123.719 0.160 1 1059 119 101 GLN H H 7.898 0.006 1 1060 119 101 GLN HA H 4.511 0.006 1 1061 119 101 GLN HB2 H 2.514 0.006 2 1062 119 101 GLN HB3 H 2.303 0.006 2 1063 119 101 GLN HG2 H 2.529 0.006 2 1064 119 101 GLN HG3 H 2.479 0.006 2 1065 119 101 GLN HE21 H 6.762 0.006 2 1066 119 101 GLN HE22 H 7.588 0.006 2 1067 119 101 GLN CA C 57.220 0.125 1 1068 119 101 GLN CB C 30.543 0.125 1 1069 119 101 GLN CG C 33.770 0.125 1 1070 119 101 GLN N N 119.317 0.160 1 1071 119 101 GLN NE2 N 112.394 0.160 1 1072 120 102 THR H H 8.267 0.006 1 1073 120 102 THR HA H 4.565 0.006 1 1074 120 102 THR HB H 4.750 0.006 1 1075 120 102 THR HG2 H 1.271 0.006 1 1076 120 102 THR CA C 59.622 0.125 1 1077 120 102 THR CB C 70.616 0.125 1 1078 120 102 THR CG2 C 21.444 0.125 1 1079 120 102 THR N N 110.352 0.160 1 1080 121 103 ARG HA H 3.858 0.006 1 1081 121 103 ARG HB2 H 1.966 0.006 2 1082 121 103 ARG HB3 H 1.882 0.006 2 1083 121 103 ARG HG2 H 1.674 0.006 2 1084 121 103 ARG HG3 H 1.792 0.006 2 1085 121 103 ARG HD2 H 3.261 0.006 1 1086 121 103 ARG HD3 H 3.261 0.006 1 1087 121 103 ARG CA C 59.656 0.125 1 1088 121 103 ARG CB C 29.516 0.125 1 1089 121 103 ARG CG C 27.066 0.125 1 1090 121 103 ARG CD C 42.944 0.125 1 1091 122 104 SER H H 8.370 0.006 1 1092 122 104 SER HA H 4.171 0.006 1 1093 122 104 SER HB2 H 3.888 0.006 1 1094 122 104 SER HB3 H 3.888 0.006 1 1095 122 104 SER CA C 60.992 0.125 1 1096 122 104 SER CB C 61.967 0.125 1 1097 122 104 SER N N 113.480 0.160 1 1098 123 105 GLN H H 7.560 0.006 1 1099 123 105 GLN HA H 4.710 0.006 1 1100 123 105 GLN HB2 H 2.169 0.006 1 1101 123 105 GLN HB3 H 2.169 0.006 1 1102 123 105 GLN HG2 H 2.513 0.006 2 1103 123 105 GLN HG3 H 2.562 0.006 2 1104 123 105 GLN HE21 H 6.890 0.006 2 1105 123 105 GLN HE22 H 7.626 0.006 2 1106 123 105 GLN CA C 58.722 0.125 1 1107 123 105 GLN CB C 28.123 0.125 1 1108 123 105 GLN CG C 34.473 0.125 1 1109 123 105 GLN N N 123.234 0.160 1 1110 123 105 GLN NE2 N 113.041 0.160 1 1111 124 106 LYS H H 8.078 0.006 1 1112 124 106 LYS HA H 3.809 0.006 1 1113 124 106 LYS HB2 H 1.399 0.006 2 1114 124 106 LYS HB3 H 1.424 0.006 2 1115 124 106 LYS HG2 H -0.589 0.006 2 1116 124 106 LYS HG3 H 0.905 0.006 2 1117 124 106 LYS HD2 H 1.271 0.006 2 1118 124 106 LYS HD3 H 1.192 0.006 2 1119 124 106 LYS HE2 H 2.662 0.006 1 1120 124 106 LYS HE3 H 2.662 0.006 1 1121 124 106 LYS CA C 58.728 0.125 1 1122 124 106 LYS CB C 32.316 0.125 1 1123 124 106 LYS CG C 23.677 0.125 1 1124 124 106 LYS CD C 29.758 0.125 1 1125 124 106 LYS CE C 42.013 0.125 1 1126 124 106 LYS N N 116.841 0.160 1 1127 125 107 ARG H H 7.543 0.006 1 1128 125 107 ARG HA H 4.006 0.006 1 1129 125 107 ARG HB2 H 1.922 0.006 2 1130 125 107 ARG HB3 H 1.881 0.006 2 1131 125 107 ARG HG2 H 1.689 0.006 1 1132 125 107 ARG HG3 H 1.689 0.006 1 1133 125 107 ARG HD2 H 3.221 0.006 2 1134 125 107 ARG HD3 H 3.260 0.006 2 1135 125 107 ARG CA C 58.165 0.125 1 1136 125 107 ARG CB C 29.831 0.125 1 1137 125 107 ARG CG C 26.581 0.125 1 1138 125 107 ARG CD C 43.153 0.125 1 1139 125 107 ARG N N 116.927 0.160 1 1140 126 108 GLU H H 7.545 0.006 1 1141 126 108 GLU HA H 3.783 0.006 1 1142 126 108 GLU HB2 H 2.126 0.006 2 1143 126 108 GLU HB3 H 2.071 0.006 2 1144 126 108 GLU HG2 H 2.216 0.006 2 1145 126 108 GLU HG3 H 2.025 0.006 2 1146 126 108 GLU CA C 58.745 0.125 1 1147 126 108 GLU CB C 29.398 0.125 1 1148 126 108 GLU CG C 35.841 0.125 1 1149 126 108 GLU N N 118.524 0.160 1 1150 127 109 VAL H H 8.220 0.006 1 1151 127 109 VAL HA H 3.592 0.006 1 1152 127 109 VAL HB H 2.425 0.006 1 1153 127 109 VAL HG1 H 0.955 0.006 2 1154 127 109 VAL HG2 H 1.351 0.006 2 1155 127 109 VAL CA C 66.915 0.125 1 1156 127 109 VAL CB C 31.637 0.125 1 1157 127 109 VAL CG1 C 20.146 0.125 2 1158 127 109 VAL CG2 C 24.345 0.125 2 1159 127 109 VAL N N 118.045 0.160 1 1160 128 110 ASP H H 8.868 0.006 1 1161 128 110 ASP HA H 4.574 0.006 1 1162 128 110 ASP HB2 H 2.671 0.006 2 1163 128 110 ASP HB3 H 2.863 0.006 2 1164 128 110 ASP CA C 57.379 0.125 1 1165 128 110 ASP CB C 39.051 0.125 1 1166 128 110 ASP N N 119.864 0.160 1 1167 129 111 ASP H H 8.276 0.006 1 1168 129 111 ASP HA H 4.581 0.006 1 1169 129 111 ASP HB2 H 2.516 0.006 2 1170 129 111 ASP HB3 H 2.867 0.006 2 1171 129 111 ASP CA C 56.956 0.125 1 1172 129 111 ASP CB C 39.399 0.125 1 1173 129 111 ASP N N 123.358 0.160 1 1174 130 112 TYR H H 8.128 0.006 1 1175 130 112 TYR HA H 4.659 0.006 1 1176 130 112 TYR HB2 H 2.960 0.006 2 1177 130 112 TYR HB3 H 3.589 0.006 2 1178 130 112 TYR HD1 H 6.950 0.006 1 1179 130 112 TYR HD2 H 6.950 0.006 1 1180 130 112 TYR HE1 H 6.842 0.006 1 1181 130 112 TYR HE2 H 6.842 0.006 1 1182 130 112 TYR CA C 58.282 0.125 1 1183 130 112 TYR CB C 36.570 0.125 1 1184 130 112 TYR CD1 C 130.769 0.125 3 1185 130 112 TYR CD2 C 130.759 0.125 3 1186 130 112 TYR CE1 C 118.423 0.125 3 1187 130 112 TYR CE2 C 118.440 0.125 3 1188 130 112 TYR N N 122.277 0.160 1 1189 131 113 VAL H H 8.581 0.006 1 1190 131 113 VAL HA H 3.379 0.006 1 1191 131 113 VAL HB H 2.305 0.006 1 1192 131 113 VAL HG1 H 0.845 0.006 2 1193 131 113 VAL HG2 H 1.017 0.006 2 1194 131 113 VAL CA C 65.919 0.125 1 1195 131 113 VAL CB C 31.298 0.125 1 1196 131 113 VAL CG1 C 21.556 0.125 2 1197 131 113 VAL CG2 C 24.015 0.125 2 1198 131 113 VAL N N 118.331 0.160 1 1199 132 114 ALA H H 7.751 0.006 1 1200 132 114 ALA HA H 4.224 0.006 1 1201 132 114 ALA HB H 1.607 0.006 1 1202 132 114 ALA CA C 53.630 0.125 1 1203 132 114 ALA CB C 18.045 0.125 1 1204 132 114 ALA N N 120.331 0.160 1 1205 133 115 GLY H H 7.776 0.006 1 1206 133 115 GLY HA2 H 3.676 0.006 2 1207 133 115 GLY HA3 H 4.396 0.006 2 1208 133 115 GLY CA C 44.683 0.125 1 1209 133 115 GLY N N 104.553 0.160 1 1210 134 116 LEU H H 7.349 0.006 1 1211 134 116 LEU HA H 4.090 0.006 1 1212 134 116 LEU HB2 H 1.887 0.006 2 1213 134 116 LEU HB3 H 1.426 0.006 2 1214 134 116 LEU HG H 2.125 0.006 1 1215 134 116 LEU HD1 H 0.825 0.006 2 1216 134 116 LEU HD2 H 0.750 0.006 2 1217 134 116 LEU CA C 55.530 0.125 1 1218 134 116 LEU CB C 42.766 0.125 1 1219 134 116 LEU CG C 25.579 0.125 1 1220 134 116 LEU CD1 C 25.297 0.125 2 1221 134 116 LEU CD2 C 23.588 0.125 2 1222 134 116 LEU N N 121.302 0.160 1 1223 135 117 ARG H H 8.191 0.006 1 1224 135 117 ARG HA H 4.753 0.006 1 1225 135 117 ARG HB2 H 2.246 0.006 2 1226 135 117 ARG HB3 H 1.836 0.006 2 1227 135 117 ARG HG2 H 1.831 0.006 1 1228 135 117 ARG HG3 H 1.831 0.006 1 1229 135 117 ARG HD2 H 3.318 0.006 2 1230 135 117 ARG HD3 H 2.696 0.006 2 1231 135 117 ARG CA C 54.941 0.125 1 1232 135 117 ARG CB C 32.769 0.125 1 1233 135 117 ARG CG C 26.383 0.125 1 1234 135 117 ARG CD C 44.292 0.125 1 1235 135 117 ARG N N 121.423 0.160 1 1236 136 118 THR H H 8.593 0.006 1 1237 136 118 THR HA H 5.170 0.006 1 1238 136 118 THR HB H 4.571 0.006 1 1239 136 118 THR HG2 H 1.369 0.006 1 1240 136 118 THR CA C 60.816 0.125 1 1241 136 118 THR CB C 69.994 0.125 1 1242 136 118 THR CG2 C 21.448 0.125 1 1243 136 118 THR N N 111.502 0.160 1 1244 137 119 GLU H H 8.238 0.006 1 1245 137 119 GLU HA H 4.274 0.006 1 1246 137 119 GLU HB2 H 2.028 0.006 2 1247 137 119 GLU HB3 H 2.207 0.006 2 1248 137 119 GLU HG2 H 2.269 0.006 2 1249 137 119 GLU HG3 H 2.299 0.006 2 1250 137 119 GLU CA C 57.513 0.125 1 1251 137 119 GLU CB C 30.975 0.125 1 1252 137 119 GLU CG C 35.950 0.125 1 1253 137 119 GLU N N 127.107 0.160 1 stop_ save_