data_16748 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H, 13C, and 15N Chemical Shift Assignments for AafA-dsc ; _BMRB_accession_number 16748 _BMRB_flat_file_name bmr16748.str _Entry_type original _Submission_date 2010-03-02 _Accession_date 2010-03-02 _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 Matthews Steve J . 2 Yang Yi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 762 "13C chemical shifts" 607 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-09 original author . stop_ _Original_release_date 2011-06-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete 1H, 13C and 15N NMR assignments for donor-strand complemented AafA, the major pilin of aggregative adherence fimbriae (AAF/II) from enteroaggregative E. coli' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20814767 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yi J. . 2 Berry Andrea P. . 3 Lee Wei-Chao J. . 4 Garnett James P. . 5 Marchant Jan J. . 6 Levine Jonathan P. . 7 Simpson Peter J. . 8 Fogel Sarah P. . 9 Varney Kristen J. . 10 Matthews Steven P. . 11 Nataro James J. . 12 Inman Keith P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 5 _Year 2011 _Details . loop_ _Keyword AafA-dsc NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AafA-dsc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AafA-dsc $AafA-dsc 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_AafA-dsc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AafA-dsc _Name_variant @ _Abbreviation_common @ _Molecular_mass 16942.1 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function Adhesin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MRGSHHHHHHGSNFCDITIT PATNRDVNVDRSANIDLSFT IRQPQRCADAGMRIKAWGEA NHGQLLIKPQGGNKSAGFTL ASPRFSYIPNNPANIMNGFV LTNPGVYQLGMQGSITPAIP LRPGLYEVVLNAELVTNDNK QNATAVAKTATSTITVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 MET 2 -10 ARG 3 -9 GLY 4 -8 SER 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 HIS 9 -3 HIS 10 -2 HIS 11 -1 GLY 12 0 SER 13 1 ASN 14 2 PHE 15 3 CYS 16 4 ASP 17 5 ILE 18 6 THR 19 7 ILE 20 8 THR 21 9 PRO 22 10 ALA 23 11 THR 24 12 ASN 25 13 ARG 26 14 ASP 27 15 VAL 28 16 ASN 29 17 VAL 30 18 ASP 31 19 ARG 32 20 SER 33 21 ALA 34 22 ASN 35 23 ILE 36 24 ASP 37 25 LEU 38 26 SER 39 27 PHE 40 28 THR 41 29 ILE 42 30 ARG 43 31 GLN 44 32 PRO 45 33 GLN 46 34 ARG 47 35 CYS 48 36 ALA 49 37 ASP 50 38 ALA 51 39 GLY 52 40 MET 53 41 ARG 54 42 ILE 55 43 LYS 56 44 ALA 57 45 TRP 58 46 GLY 59 47 GLU 60 48 ALA 61 49 ASN 62 50 HIS 63 51 GLY 64 52 GLN 65 53 LEU 66 54 LEU 67 55 ILE 68 56 LYS 69 57 PRO 70 58 GLN 71 59 GLY 72 60 GLY 73 61 ASN 74 62 LYS 75 63 SER 76 64 ALA 77 65 GLY 78 66 PHE 79 67 THR 80 68 LEU 81 69 ALA 82 70 SER 83 71 PRO 84 72 ARG 85 73 PHE 86 74 SER 87 75 TYR 88 76 ILE 89 77 PRO 90 78 ASN 91 79 ASN 92 80 PRO 93 81 ALA 94 82 ASN 95 83 ILE 96 84 MET 97 85 ASN 98 86 GLY 99 87 PHE 100 88 VAL 101 89 LEU 102 90 THR 103 91 ASN 104 92 PRO 105 93 GLY 106 94 VAL 107 95 TYR 108 96 GLN 109 97 LEU 110 98 GLY 111 99 MET 112 100 GLN 113 101 GLY 114 102 SER 115 103 ILE 116 104 THR 117 105 PRO 118 106 ALA 119 107 ILE 120 108 PRO 121 109 LEU 122 110 ARG 123 111 PRO 124 112 GLY 125 113 LEU 126 114 TYR 127 115 GLU 128 116 VAL 129 117 VAL 130 118 LEU 131 119 ASN 132 120 ALA 133 121 GLU 134 122 LEU 135 123 VAL 136 124 THR 137 125 ASN 138 126 ASP 139 127 ASN 140 128 LYS 141 129 GLN 142 130 ASN 143 131 ALA 144 132 THR 145 133 ALA 146 134 VAL 147 135 ALA 148 136 LYS 149 137 THR 150 138 ALA 151 139 THR 152 140 SER 153 141 THR 154 142 ILE 155 143 THR 156 144 VAL 157 145 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25001 entity 92.36 145 100.00 100.00 5.56e-101 PDB 2MPV "Structural Insight Into Host Recognition And Biofilm Formation By Aggregative Adherence Fimbriae Of Enteroaggregative Esherichi" 92.36 145 100.00 100.00 5.56e-101 GB AAB82330 "major fimbrial subunit of aggregative adherence fimbria II AafA [Escherichia coli 042]" 79.62 160 100.00 100.00 6.77e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $AafA-dsc 'E. coli' 562 Eubacteria . Escherichia coli 'Enteroaggregative E. coli' 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 $AafA-dsc 'recombinant technology' . Escherichia coli . pQE-30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_AafA-dsc _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AafA-dsc 500 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'One Moon Scientific, Inc' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_AafA-dsc save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_AafA-dsc save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_AafA-dsc save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_AafA-dsc save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_AafA-dsc save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_AafA-dsc save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_AafA-dsc save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_AafA-dsc save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_AafA-dsc save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.8 internal indirect . . . . water H 1 protons ppm 4.8 internal direct . . . 1 water N 15 protons ppm 4.8 internal indirect . . . . 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_assignments_aafa _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_AafA-dsc stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AafA-dsc _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 1 13 ASN H H 8.524 . 1 2 1 13 ASN HA H 4.729 . 1 3 1 13 ASN HB2 H 2.736 . 2 4 1 13 ASN HB3 H 2.736 . 2 5 1 13 ASN C C 174.663 . 1 6 1 13 ASN CA C 53.031 . 1 7 1 13 ASN CB C 39.003 . 1 8 1 13 ASN N N 121.681 . 1 9 2 14 PHE H H 8.075 . 1 10 2 14 PHE HA H 4.519 . 1 11 2 14 PHE HB2 H 3.055 . 2 12 2 14 PHE HB3 H 3.065 . 2 13 2 14 PHE HD1 H 7.150 . 3 14 2 14 PHE HD2 H 7.150 . 3 15 2 14 PHE HE1 H 7.319 . 3 16 2 14 PHE HE2 H 7.325 . 3 17 2 14 PHE C C 175.678 . 1 18 2 14 PHE CA C 58.179 . 1 19 2 14 PHE CB C 39.213 . 1 20 2 14 PHE CD1 C 131.900 . 3 21 2 14 PHE CD2 C 131.900 . 3 22 2 14 PHE CE1 C 131.197 . 3 23 2 14 PHE N N 121.263 . 1 24 3 15 CYS H H 8.311 . 1 25 3 15 CYS HA H 4.575 . 1 26 3 15 CYS HB2 H 2.878 . 2 27 3 15 CYS HB3 H 2.768 . 2 28 3 15 CYS C C 171.470 . 1 29 3 15 CYS CA C 56.314 . 1 30 3 15 CYS CB C 44.599 . 1 31 3 15 CYS N N 122.374 . 1 32 4 16 ASP H H 7.535 . 1 33 4 16 ASP HA H 4.792 . 1 34 4 16 ASP HB2 H 2.580 . 2 35 4 16 ASP HB3 H 2.580 . 2 36 4 16 ASP C C 174.529 . 1 37 4 16 ASP CA C 52.396 . 1 38 4 16 ASP CB C 44.077 . 1 39 4 16 ASP N N 121.894 . 1 40 5 17 ILE H H 8.960 . 1 41 5 17 ILE HA H 5.132 . 1 42 5 17 ILE HB H 1.517 . 1 43 5 17 ILE HD1 H 0.642 . 1 44 5 17 ILE HG12 H 1.419 . 1 45 5 17 ILE HG13 H 0.930 . 1 46 5 17 ILE HG2 H 0.783 . 1 47 5 17 ILE C C 175.275 . 1 48 5 17 ILE CA C 58.487 . 1 49 5 17 ILE CB C 41.825 . 1 50 5 17 ILE CD1 C 15.031 . 1 51 5 17 ILE CG1 C 27.035 . 1 52 5 17 ILE CG2 C 19.414 . 1 53 5 17 ILE N N 113.965 . 1 54 6 18 THR H H 8.744 . 1 55 6 18 THR HA H 4.577 . 1 56 6 18 THR HB H 3.898 . 1 57 6 18 THR HG2 H 1.157 . 1 58 6 18 THR C C 174.126 . 1 59 6 18 THR CA C 61.137 . 1 60 6 18 THR CB C 71.237 . 1 61 6 18 THR CG2 C 21.498 . 1 62 6 18 THR N N 117.431 . 1 63 7 19 ILE H H 9.207 . 1 64 7 19 ILE HA H 4.874 . 1 65 7 19 ILE HB H 1.703 . 1 66 7 19 ILE HD1 H 0.630 . 1 67 7 19 ILE HG12 H 0.730 . 1 68 7 19 ILE HG13 H 0.730 . 1 69 7 19 ILE HG2 H 0.766 . 1 70 7 19 ILE C C 175.335 . 1 71 7 19 ILE CA C 60.119 . 1 72 7 19 ILE CB C 40.644 . 1 73 7 19 ILE CD1 C 14.485 . 1 74 7 19 ILE CG1 C 27.217 . 1 75 7 19 ILE CG2 C 18.535 . 1 76 7 19 ILE N N 127.671 . 1 77 8 20 THR H H 9.639 . 1 78 8 20 THR HA H 4.840 . 1 79 8 20 THR HB H 4.050 . 1 80 8 20 THR HG2 H 1.240 . 1 81 8 20 THR C C 173.037 . 1 82 8 20 THR CA C 59.138 . 1 83 8 20 THR CB C 69.745 . 1 84 8 20 THR CG2 C 21.330 . 1 85 8 20 THR N N 127.487 . 1 86 9 21 PRO HA H 4.024 . 1 87 9 21 PRO HB2 H 2.525 . 2 88 9 21 PRO HB3 H 1.817 . 2 89 9 21 PRO HD2 H 3.720 . 2 90 9 21 PRO HD3 H 3.650 . 2 91 9 21 PRO HG2 H 1.906 . 2 92 9 21 PRO HG3 H 1.906 . 2 93 9 21 PRO CA C 64.800 . 1 94 9 21 PRO CB C 32.100 . 1 95 9 21 PRO CD C 51.100 . 1 96 9 21 PRO CG C 27.850 . 1 97 10 22 ALA H H 7.124 . 1 98 10 22 ALA HA H 4.116 . 1 99 10 22 ALA HB H 0.855 . 1 100 10 22 ALA C C 178.125 . 1 101 10 22 ALA CA C 52.162 . 1 102 10 22 ALA CB C 19.410 . 1 103 10 22 ALA N N 115.347 . 1 104 11 23 THR H H 8.134 . 1 105 11 23 THR HA H 3.890 . 1 106 11 23 THR HB H 4.000 . 1 107 11 23 THR HG2 H 1.350 . 1 108 11 23 THR C C 173.858 . 1 109 11 23 THR CA C 63.280 . 1 110 11 23 THR CB C 69.447 . 1 111 11 23 THR CG2 C 22.010 . 1 112 11 23 THR N N 119.720 . 1 113 12 24 ASN H H 8.498 . 1 114 12 24 ASN HA H 4.762 . 1 115 12 24 ASN HB2 H 2.926 . 2 116 12 24 ASN HB3 H 2.794 . 2 117 12 24 ASN C C 175.469 . 1 118 12 24 ASN CA C 54.001 . 1 119 12 24 ASN CB C 38.107 . 1 120 12 24 ASN N N 126.579 . 1 121 13 25 ARG H H 7.528 . 1 122 13 25 ARG HA H 4.809 . 1 123 13 25 ARG HB2 H 1.807 . 2 124 13 25 ARG HB3 H 1.802 . 2 125 13 25 ARG HD2 H 3.006 . 2 126 13 25 ARG HD3 H 3.006 . 2 127 13 25 ARG HG2 H 1.570 . 2 128 13 25 ARG HG3 H 1.395 . 2 129 13 25 ARG C C 173.678 . 1 130 13 25 ARG CA C 54.708 . 1 131 13 25 ARG CB C 33.182 . 1 132 13 25 ARG CD C 42.369 . 1 133 13 25 ARG CG C 25.039 . 1 134 13 25 ARG N N 117.515 . 1 135 14 26 ASP H H 8.366 . 1 136 14 26 ASP HA H 5.455 . 1 137 14 26 ASP HB2 H 2.993 . 2 138 14 26 ASP HB3 H 2.458 . 2 139 14 26 ASP C C 176.379 . 1 140 14 26 ASP CA C 52.622 . 1 141 14 26 ASP CB C 40.917 . 1 142 14 26 ASP N N 121.830 . 1 143 15 27 VAL H H 8.360 . 1 144 15 27 VAL HA H 3.367 . 1 145 15 27 VAL HB H 1.957 . 1 146 15 27 VAL HG1 H 0.963 . 2 147 15 27 VAL HG2 H 0.939 . 2 148 15 27 VAL C C 173.276 . 1 149 15 27 VAL CA C 65.868 . 1 150 15 27 VAL CB C 32.298 . 1 151 15 27 VAL CG1 C 22.540 . 1 152 15 27 VAL CG2 C 20.957 . 1 153 15 27 VAL N N 120.716 . 1 154 16 28 ASN H H 8.163 . 1 155 16 28 ASN HA H 5.767 . 1 156 16 28 ASN HB2 H 2.538 . 2 157 16 28 ASN HB3 H 2.538 . 2 158 16 28 ASN CA C 52.531 . 1 159 16 28 ASN CB C 40.827 . 1 160 16 28 ASN N N 120.467 . 1 161 17 29 VAL H H 9.312 . 1 162 17 29 VAL HA H 4.450 . 1 163 17 29 VAL HB H 1.944 . 1 164 17 29 VAL HG1 H 0.651 . 2 165 17 29 VAL HG2 H 0.762 . 2 166 17 29 VAL C C 173.276 . 1 167 17 29 VAL CA C 59.448 . 1 168 17 29 VAL CB C 35.599 . 1 169 17 29 VAL CG1 C 21.750 . 1 170 17 29 VAL CG2 C 21.800 . 1 171 17 29 VAL N N 119.323 . 1 172 18 30 ASP H H 8.356 . 1 173 18 30 ASP HA H 4.804 . 1 174 18 30 ASP HB2 H 2.605 . 2 175 18 30 ASP HB3 H 2.533 . 2 176 18 30 ASP C C 174.275 . 1 177 18 30 ASP CA C 53.384 . 1 178 18 30 ASP CB C 40.495 . 1 179 18 30 ASP N N 120.967 . 1 180 19 31 ARG H H 8.227 . 1 181 19 31 ARG HA H 4.605 . 1 182 19 31 ARG HB2 H 1.824 . 2 183 19 31 ARG HB3 H 1.690 . 2 184 19 31 ARG HD2 H 3.016 . 2 185 19 31 ARG HD3 H 3.016 . 2 186 19 31 ARG HG2 H 1.440 . 2 187 19 31 ARG HG3 H 1.440 . 2 188 19 31 ARG C C 175.419 . 1 189 19 31 ARG CA C 55.190 . 1 190 19 31 ARG CB C 32.421 . 1 191 19 31 ARG CD C 42.100 . 1 192 19 31 ARG CG C 26.680 . 1 193 19 31 ARG N N 123.054 . 1 194 20 32 SER H H 8.676 . 1 195 20 32 SER HA H 4.580 . 1 196 20 32 SER HB2 H 3.934 . 2 197 20 32 SER HB3 H 3.782 . 2 198 20 32 SER C C 173.126 . 1 199 20 32 SER CA C 57.806 . 1 200 20 32 SER CB C 64.596 . 1 201 20 32 SER N N 113.960 . 1 202 21 33 ALA H H 7.509 . 1 203 21 33 ALA HA H 4.661 . 1 204 21 33 ALA HB H 1.409 . 1 205 21 33 ALA C C 176.782 . 1 206 21 33 ALA CA C 50.643 . 1 207 21 33 ALA CB C 22.563 . 1 208 21 33 ALA N N 124.221 . 1 209 22 34 ASN H H 8.839 . 1 210 22 34 ASN HA H 4.715 . 1 211 22 34 ASN HB2 H 2.810 . 2 212 22 34 ASN HB3 H 2.400 . 2 213 22 34 ASN C C 175.051 . 1 214 22 34 ASN CA C 53.255 . 1 215 22 34 ASN CB C 38.779 . 1 216 22 34 ASN N N 121.425 . 1 217 23 35 ILE H H 8.164 . 1 218 23 35 ILE HA H 4.272 . 1 219 23 35 ILE HB H 1.752 . 1 220 23 35 ILE HD1 H 0.717 . 1 221 23 35 ILE HG12 H 1.415 . 1 222 23 35 ILE HG13 H 1.340 . 1 223 23 35 ILE HG2 H 0.761 . 1 224 23 35 ILE C C 174.499 . 1 225 23 35 ILE CA C 59.299 . 1 226 23 35 ILE CB C 39.823 . 1 227 23 35 ILE CD1 C 13.154 . 1 228 23 35 ILE CG1 C 26.854 . 1 229 23 35 ILE CG2 C 17.304 . 1 230 23 35 ILE N N 121.521 . 1 231 24 36 ASP H H 8.930 . 1 232 24 36 ASP HA H 4.991 . 1 233 24 36 ASP HB2 H 2.501 . 2 234 24 36 ASP HB3 H 2.218 . 2 235 24 36 ASP C C 174.753 . 1 236 24 36 ASP CA C 54.150 . 1 237 24 36 ASP CB C 41.838 . 1 238 24 36 ASP N N 129.853 . 1 239 25 37 LEU H H 8.898 . 1 240 25 37 LEU HA H 4.589 . 1 241 25 37 LEU HB2 H 1.815 . 2 242 25 37 LEU HB3 H 1.131 . 2 243 25 37 LEU HD1 H 0.725 . 2 244 25 37 LEU HD2 H 0.730 . 2 245 25 37 LEU HG H 1.560 . 1 246 25 37 LEU C C 174.544 . 1 247 25 37 LEU CA C 53.852 . 1 248 25 37 LEU CB C 43.554 . 1 249 25 37 LEU CD1 C 24.132 . 1 250 25 37 LEU CD2 C 24.132 . 1 251 25 37 LEU CG C 26.760 . 1 252 25 37 LEU N N 124.602 . 1 253 26 38 SER H H 8.243 . 1 254 26 38 SER HA H 5.170 . 1 255 26 38 SER HB2 H 3.675 . 2 256 26 38 SER HB3 H 3.581 . 2 257 26 38 SER C C 172.873 . 1 258 26 38 SER CA C 57.060 . 1 259 26 38 SER CB C 64.580 . 1 260 26 38 SER N N 117.753 . 1 261 27 39 PHE H H 9.103 . 1 262 27 39 PHE HA H 4.886 . 1 263 27 39 PHE HB2 H 3.019 . 2 264 27 39 PHE HB3 H 2.512 . 2 265 27 39 PHE HD1 H 7.050 . 3 266 27 39 PHE HD2 H 7.050 . 3 267 27 39 PHE HE1 H 7.040 . 3 268 27 39 PHE HE2 H 7.105 . 3 269 27 39 PHE C C 175.932 . 1 270 27 39 PHE CA C 56.130 . 1 271 27 39 PHE CB C 43.480 . 1 272 27 39 PHE CD1 C 132.291 . 3 273 27 39 PHE CD2 C 132.291 . 3 274 27 39 PHE CE1 C 130.700 . 3 275 27 39 PHE CE2 C 130.700 . 3 276 27 39 PHE N N 125.074 . 1 277 28 40 THR H H 8.319 . 1 278 28 40 THR HA H 5.193 . 1 279 28 40 THR HB H 3.819 . 1 280 28 40 THR HG2 H 1.076 . 1 281 28 40 THR C C 172.709 . 1 282 28 40 THR CA C 61.836 . 1 283 28 40 THR CB C 71.014 . 1 284 28 40 THR CG2 C 22.155 . 1 285 28 40 THR N N 116.716 . 1 286 29 41 ILE H H 9.793 . 1 287 29 41 ILE HA H 4.907 . 1 288 29 41 ILE HB H 1.815 . 1 289 29 41 ILE HD1 H 0.817 . 1 290 29 41 ILE HG12 H 1.431 . 1 291 29 41 ILE HG13 H 0.875 . 1 292 29 41 ILE HG2 H 0.806 . 1 293 29 41 ILE C C 173.887 . 1 294 29 41 ILE CA C 61.313 . 1 295 29 41 ILE CB C 41.258 . 1 296 29 41 ILE CD1 C 16.874 . 1 297 29 41 ILE CG1 C 29.394 . 1 298 29 41 ILE CG2 C 21.138 . 1 299 29 41 ILE N N 128.870 . 1 300 30 42 ARG H H 8.714 . 1 301 30 42 ARG HA H 5.650 . 1 302 30 42 ARG HB2 H 1.880 . 2 303 30 42 ARG HB3 H 1.700 . 2 304 30 42 ARG HD2 H 3.290 . 2 305 30 42 ARG HD3 H 3.293 . 2 306 30 42 ARG HG2 H 1.664 . 2 307 30 42 ARG HG3 H 1.664 . 2 308 30 42 ARG C C 174.544 . 1 309 30 42 ARG CA C 54.618 . 1 310 30 42 ARG CB C 35.496 . 1 311 30 42 ARG CD C 43.496 . 1 312 30 42 ARG CG C 28.036 . 1 313 30 42 ARG N N 126.108 . 1 314 31 43 GLN H H 9.121 . 1 315 31 43 GLN HA H 5.530 . 1 316 31 43 GLN HB2 H 2.490 . 2 317 31 43 GLN HB3 H 1.620 . 2 318 31 43 GLN HG2 H 4.440 . 2 319 31 43 GLN HG3 H 3.690 . 2 320 31 43 GLN C C 172.768 . 1 321 31 43 GLN CA C 52.600 . 1 322 31 43 GLN CB C 30.800 . 1 323 31 43 GLN CG C 51.080 . 1 324 31 43 GLN N N 121.325 . 1 325 32 44 PRO HA H 4.492 . 1 326 32 44 PRO HB2 H 2.600 . 2 327 32 44 PRO HB3 H 1.667 . 2 328 32 44 PRO HD2 H 3.684 . 2 329 32 44 PRO HD3 H 3.401 . 2 330 32 44 PRO HG2 H 2.383 . 2 331 32 44 PRO HG3 H 2.112 . 2 332 32 44 PRO C C 178.931 . 1 333 32 44 PRO CA C 62.806 . 1 334 32 44 PRO CB C 32.959 . 1 335 32 44 PRO CD C 51.136 . 1 336 32 44 PRO CG C 28.759 . 1 337 33 45 GLN H H 9.078 . 1 338 33 45 GLN HA H 3.487 . 1 339 33 45 GLN HB2 H 1.784 . 2 340 33 45 GLN HB3 H 1.350 . 2 341 33 45 GLN HE21 H 7.560 . 2 342 33 45 GLN HE22 H 6.750 . 2 343 33 45 GLN HG2 H 1.957 . 2 344 33 45 GLN HG3 H 1.958 . 2 345 33 45 GLN C C 177.797 . 1 346 33 45 GLN CA C 60.567 . 1 347 33 45 GLN CB C 27.362 . 1 348 33 45 GLN CG C 33.477 . 1 349 33 45 GLN N N 129.651 . 1 350 33 45 GLN NE2 N 112.240 . 1 351 34 46 ARG H H 8.771 . 1 352 34 46 ARG HA H 4.213 . 1 353 34 46 ARG HB2 H 1.879 . 2 354 34 46 ARG HB3 H 1.766 . 2 355 34 46 ARG HD2 H 3.163 . 2 356 34 46 ARG HD3 H 3.163 . 2 357 34 46 ARG HG2 H 1.665 . 2 358 34 46 ARG HG3 H 1.599 . 2 359 34 46 ARG C C 178.617 . 1 360 34 46 ARG CA C 58.552 . 1 361 34 46 ARG CB C 29.079 . 1 362 34 46 ARG CD C 43.004 . 1 363 34 46 ARG CG C 27.035 . 1 364 34 46 ARG N N 115.974 . 1 365 35 47 CYS H H 7.283 . 1 366 35 47 CYS HA H 4.403 . 1 367 35 47 CYS HB2 H 3.506 . 2 368 35 47 CYS HB3 H 3.507 . 2 369 35 47 CYS C C 176.096 . 1 370 35 47 CYS CA C 56.762 . 1 371 35 47 CYS CB C 39.749 . 1 372 35 47 CYS N N 120.264 . 1 373 36 48 ALA H H 7.333 . 1 374 36 48 ALA HA H 4.573 . 1 375 36 48 ALA HB H 1.421 . 1 376 36 48 ALA C C 183.090 . 1 377 36 48 ALA CA C 54.822 . 1 378 36 48 ALA CB C 18.184 . 1 379 36 48 ALA N N 127.273 . 1 380 37 49 ASP H H 8.808 . 1 381 37 49 ASP HA H 4.466 . 1 382 37 49 ASP HB2 H 2.723 . 2 383 37 49 ASP HB3 H 2.689 . 2 384 37 49 ASP C C 176.663 . 1 385 37 49 ASP CA C 57.209 . 1 386 37 49 ASP CB C 40.047 . 1 387 37 49 ASP N N 122.185 . 1 388 38 50 ALA H H 7.148 . 1 389 38 50 ALA HA H 4.463 . 1 390 38 50 ALA HB H 1.595 . 1 391 38 50 ALA C C 177.364 . 1 392 38 50 ALA CA C 52.550 . 1 393 38 50 ALA CB C 18.707 . 1 394 38 50 ALA N N 121.399 . 1 395 39 51 GLY H H 7.730 . 1 396 39 51 GLY HA2 H 4.390 . 2 397 39 51 GLY HA3 H 3.809 . 2 398 39 51 GLY C C 174.335 . 1 399 39 51 GLY CA C 45.444 . 1 400 39 51 GLY N N 106.466 . 1 401 40 52 MET H H 7.768 . 1 402 40 52 MET HA H 4.740 . 1 403 40 52 MET HB2 H 2.400 . 2 404 40 52 MET HB3 H 1.756 . 2 405 40 52 MET HG2 H 2.640 . 2 406 40 52 MET HG3 H 2.516 . 2 407 40 52 MET C C 176.722 . 1 408 40 52 MET CA C 55.888 . 1 409 40 52 MET CB C 30.937 . 1 410 40 52 MET CG C 33.750 . 1 411 40 52 MET N N 118.740 . 1 412 41 53 ARG H H 8.971 . 1 413 41 53 ARG HA H 5.128 . 1 414 41 53 ARG HB2 H 2.020 . 2 415 41 53 ARG HB3 H 1.314 . 2 416 41 53 ARG HD2 H 3.304 . 2 417 41 53 ARG HD3 H 3.029 . 2 418 41 53 ARG HG2 H 1.726 . 2 419 41 53 ARG HG3 H 1.358 . 2 420 41 53 ARG C C 174.290 . 1 421 41 53 ARG CA C 53.926 . 1 422 41 53 ARG CB C 34.720 . 1 423 41 53 ARG CD C 44.637 . 1 424 41 53 ARG CG C 26.037 . 1 425 41 53 ARG N N 124.435 . 1 426 42 54 ILE H H 7.816 . 1 427 42 54 ILE HA H 4.321 . 1 428 42 54 ILE HB H 1.947 . 1 429 42 54 ILE HD1 H 0.722 . 1 430 42 54 ILE HG12 H 1.657 . 1 431 42 54 ILE HG13 H 1.657 . 1 432 42 54 ILE HG2 H 0.794 . 1 433 42 54 ILE C C 173.529 . 1 434 42 54 ILE CA C 61.650 . 1 435 42 54 ILE CB C 39.476 . 1 436 42 54 ILE CD1 C 13.970 . 1 437 42 54 ILE CG1 C 28.240 . 1 438 42 54 ILE CG2 C 18.688 . 1 439 42 54 ILE N N 121.029 . 1 440 43 55 LYS H H 8.925 . 1 441 43 55 LYS HA H 5.827 . 1 442 43 55 LYS HB2 H 1.585 . 2 443 43 55 LYS HB3 H 1.944 . 2 444 43 55 LYS HD2 H 1.430 . 2 445 43 55 LYS HD3 H 1.240 . 2 446 43 55 LYS HG2 H 1.299 . 2 447 43 55 LYS HG3 H 1.299 . 2 448 43 55 LYS C C 175.230 . 1 449 43 55 LYS CA C 53.941 . 1 450 43 55 LYS CB C 36.744 . 1 451 43 55 LYS CD C 29.660 . 1 452 43 55 LYS CG C 25.650 . 1 453 43 55 LYS N N 130.661 . 1 454 44 56 ALA H H 9.523 . 1 455 44 56 ALA HA H 5.680 . 1 456 44 56 ALA HB H 1.310 . 1 457 44 56 ALA C C 176.290 . 1 458 44 56 ALA CA C 51.464 . 1 459 44 56 ALA CB C 24.303 . 1 460 44 56 ALA N N 128.397 . 1 461 45 57 TRP H H 8.951 . 1 462 45 57 TRP HA H 5.090 . 1 463 45 57 TRP HB2 H 4.013 . 2 464 45 57 TRP HB3 H 3.500 . 2 465 45 57 TRP HD1 H 7.320 . 1 466 45 57 TRP HE1 H 10.182 . 4 467 45 57 TRP HE3 H 7.100 . 4 468 45 57 TRP HH2 H 6.996 . 1 469 45 57 TRP HZ2 H 7.320 . 4 470 45 57 TRP HZ3 H 6.600 . 4 471 45 57 TRP C C 174.335 . 1 472 45 57 TRP CA C 58.502 . 1 473 45 57 TRP CB C 32.735 . 1 474 45 57 TRP CD1 C 128.460 . 4 475 45 57 TRP CE3 C 121.900 . 4 476 45 57 TRP CH2 C 124.100 . 1 477 45 57 TRP CZ2 C 114.800 . 4 478 45 57 TRP CZ3 C 121.400 . 4 479 45 57 TRP N N 118.953 . 1 480 45 57 TRP NE1 N 131.169 . 1 481 46 58 GLY H H 8.668 . 1 482 46 58 GLY HA2 H 4.640 . 2 483 46 58 GLY HA3 H 3.459 . 2 484 46 58 GLY C C 174.231 . 1 485 46 58 GLY CA C 43.041 . 1 486 46 58 GLY N N 111.317 . 1 487 47 59 GLU H H 8.916 . 1 488 47 59 GLU HA H 4.410 . 1 489 47 59 GLU HB2 H 2.263 . 2 490 47 59 GLU HB3 H 2.267 . 2 491 47 59 GLU HG2 H 2.426 . 2 492 47 59 GLU HG3 H 2.422 . 2 493 47 59 GLU C C 176.394 . 1 494 47 59 GLU CA C 57.433 . 1 495 47 59 GLU CB C 32.287 . 1 496 47 59 GLU CG C 38.377 . 1 497 47 59 GLU N N 114.833 . 1 498 48 60 ALA H H 8.492 . 1 499 48 60 ALA HA H 4.476 . 1 500 48 60 ALA HB H 1.428 . 1 501 48 60 ALA C C 177.707 . 1 502 48 60 ALA CA C 51.016 . 1 503 48 60 ALA CB C 21.468 . 1 504 48 60 ALA N N 121.467 . 1 505 49 61 ASN H H 8.609 . 1 506 49 61 ASN HA H 4.427 . 1 507 49 61 ASN HB2 H 2.732 . 2 508 49 61 ASN HB3 H 2.500 . 2 509 49 61 ASN C C 176.976 . 1 510 49 61 ASN CA C 55.195 . 1 511 49 61 ASN CB C 37.883 . 1 512 49 61 ASN N N 119.254 . 1 513 50 62 HIS H H 8.743 . 1 514 50 62 HIS HA H 4.556 . 1 515 50 62 HIS HB2 H 3.572 . 2 516 50 62 HIS HB3 H 3.450 . 2 517 50 62 HIS HD2 H 7.150 . 1 518 50 62 HIS C C 174.126 . 1 519 50 62 HIS CA C 55.642 . 1 520 50 62 HIS CB C 27.512 . 1 521 50 62 HIS CD2 C 120.260 . 1 522 50 62 HIS N N 117.021 . 1 523 51 63 GLY H H 8.160 . 1 524 51 63 GLY HA2 H 3.956 . 2 525 51 63 GLY HA3 H 3.898 . 2 526 51 63 GLY C C 175.260 . 1 527 51 63 GLY CA C 46.464 . 1 528 51 63 GLY N N 106.537 . 1 529 52 64 GLN HA H 4.300 . 1 530 52 64 GLN HB2 H 2.521 . 2 531 52 64 GLN HB3 H 1.941 . 2 532 52 64 GLN HG2 H 2.531 . 2 533 52 64 GLN HG3 H 2.526 . 2 534 52 64 GLN C C 174.520 . 1 535 52 64 GLN CA C 55.940 . 1 536 52 64 GLN CB C 29.377 . 1 537 52 64 GLN CG C 35.020 . 1 538 53 65 LEU H H 8.549 . 1 539 53 65 LEU HA H 4.302 . 1 540 53 65 LEU HB2 H 1.797 . 2 541 53 65 LEU HB3 H 1.067 . 2 542 53 65 LEU HD1 H 0.414 . 2 543 53 65 LEU HD2 H 0.650 . 2 544 53 65 LEU HG H 0.800 . 1 545 53 65 LEU C C 176.096 . 1 546 53 65 LEU CA C 55.940 . 1 547 53 65 LEU CB C 43.600 . 1 548 53 65 LEU CD1 C 22.400 . 1 549 53 65 LEU CD2 C 25.400 . 1 550 53 65 LEU CG C 26.770 . 1 551 53 65 LEU N N 118.659 . 1 552 54 66 LEU H H 8.700 . 1 553 54 66 LEU HA H 4.952 . 1 554 54 66 LEU HB2 H 1.660 . 2 555 54 66 LEU HB3 H 1.511 . 2 556 54 66 LEU HD1 H 0.749 . 2 557 54 66 LEU HD2 H 0.749 . 2 558 54 66 LEU HG H 1.371 . 1 559 54 66 LEU C C 174.738 . 1 560 54 66 LEU CA C 53.662 . 1 561 54 66 LEU CB C 48.190 . 1 562 54 66 LEU CD1 C 25.856 . 1 563 54 66 LEU CD2 C 25.856 . 1 564 54 66 LEU CG C 27.943 . 1 565 54 66 LEU N N 126.110 . 1 566 55 67 ILE H H 9.317 . 1 567 55 67 ILE HA H 5.402 . 1 568 55 67 ILE HB H 1.470 . 1 569 55 67 ILE HD1 H 0.620 . 1 570 55 67 ILE HG12 H 1.622 . 1 571 55 67 ILE HG13 H 1.047 . 1 572 55 67 ILE HG2 H 1.206 . 1 573 55 67 ILE C C 172.977 . 1 574 55 67 ILE CA C 58.313 . 1 575 55 67 ILE CB C 41.723 . 1 576 55 67 ILE CD1 C 14.780 . 1 577 55 67 ILE CG1 C 30.660 . 1 578 55 67 ILE CG2 C 16.470 . 1 579 55 67 ILE N N 126.665 . 1 580 56 68 LYS H H 9.278 . 1 581 56 68 LYS HA H 5.287 . 1 582 56 68 LYS HB2 H 1.715 . 2 583 56 68 LYS HB3 H 1.500 . 2 584 56 68 LYS HD2 H 1.437 . 2 585 56 68 LYS HD3 H 1.244 . 2 586 56 68 LYS HE2 H 3.010 . 2 587 56 68 LYS HE3 H 2.756 . 2 588 56 68 LYS HG2 H 1.470 . 2 589 56 68 LYS HG3 H 1.307 . 2 590 56 68 LYS C C 171.739 . 1 591 56 68 LYS CA C 52.882 . 1 592 56 68 LYS CB C 34.899 . 1 593 56 68 LYS CD C 29.590 . 1 594 56 68 LYS CE C 42.670 . 1 595 56 68 LYS CG C 23.030 . 1 596 56 68 LYS N N 127.450 . 1 597 57 69 PRO HA H 3.866 . 1 598 57 69 PRO HB2 H 2.145 . 2 599 57 69 PRO HB3 H 1.641 . 2 600 57 69 PRO HD2 H 3.397 . 2 601 57 69 PRO HD3 H 3.391 . 2 602 57 69 PRO HG2 H 2.099 . 2 603 57 69 PRO HG3 H 1.994 . 2 604 57 69 PRO C C 176.558 . 1 605 57 69 PRO CA C 63.179 . 1 606 57 69 PRO CB C 31.765 . 1 607 57 69 PRO CD C 50.898 . 1 608 57 69 PRO CG C 28.200 . 1 609 58 70 GLN H H 8.331 . 1 610 58 70 GLN HA H 3.841 . 1 611 58 70 GLN HB2 H 1.906 . 2 612 58 70 GLN HB3 H 1.420 . 2 613 58 70 GLN HG2 H 2.206 . 2 614 58 70 GLN HG3 H 2.033 . 2 615 58 70 GLN C C 177.230 . 1 616 58 70 GLN CA C 57.881 . 1 617 58 70 GLN CB C 29.452 . 1 618 58 70 GLN CG C 33.960 . 1 619 58 70 GLN N N 125.401 . 1 620 59 71 GLY H H 9.153 . 1 621 59 71 GLY HA2 H 4.060 . 2 622 59 71 GLY HA3 H 3.759 . 2 623 59 71 GLY C C 174.648 . 1 624 59 71 GLY CA C 45.494 . 1 625 59 71 GLY N N 117.642 . 1 626 60 72 GLY H H 8.292 . 1 627 60 72 GLY HA2 H 4.339 . 2 628 60 72 GLY HA3 H 3.373 . 2 629 60 72 GLY C C 172.724 . 1 630 60 72 GLY CA C 44.300 . 1 631 60 72 GLY N N 108.804 . 1 632 61 73 ASN H H 8.433 . 1 633 61 73 ASN HA H 4.798 . 1 634 61 73 ASN HB2 H 2.784 . 2 635 61 73 ASN HB3 H 2.781 . 2 636 61 73 ASN HD21 H 6.930 . 2 637 61 73 ASN HD22 H 7.680 . 2 638 61 73 ASN C C 176.618 . 1 639 61 73 ASN CA C 52.732 . 1 640 61 73 ASN CB C 40.197 . 1 641 61 73 ASN N N 118.824 . 1 642 61 73 ASN ND2 N 112.580 . 1 643 62 74 LYS H H 8.770 . 1 644 62 74 LYS HA H 3.773 . 1 645 62 74 LYS HB2 H 1.754 . 2 646 62 74 LYS HB3 H 1.751 . 2 647 62 74 LYS HD2 H 1.436 . 2 648 62 74 LYS HD3 H 1.441 . 2 649 62 74 LYS HE2 H 3.027 . 2 650 62 74 LYS HE3 H 3.029 . 2 651 62 74 LYS HG2 H 1.443 . 2 652 62 74 LYS HG3 H 1.443 . 2 653 62 74 LYS C C 178.364 . 1 654 62 74 LYS CA C 59.522 . 1 655 62 74 LYS CB C 31.989 . 1 656 62 74 LYS CD C 29.582 . 1 657 62 74 LYS CE C 41.950 . 1 658 62 74 LYS CG C 24.307 . 1 659 62 74 LYS N N 123.628 . 1 660 63 75 SER H H 8.552 . 1 661 63 75 SER HA H 4.172 . 1 662 63 75 SER HB2 H 3.909 . 2 663 63 75 SER HB3 H 3.907 . 2 664 63 75 SER C C 174.514 . 1 665 63 75 SER CA C 59.941 . 1 666 63 75 SER CB C 62.344 . 1 667 63 75 SER N N 116.845 . 1 668 64 76 ALA H H 7.605 . 1 669 64 76 ALA HA H 4.481 . 1 670 64 76 ALA HB H 1.462 . 1 671 64 76 ALA C C 176.275 . 1 672 64 76 ALA CA C 51.538 . 1 673 64 76 ALA CB C 19.527 . 1 674 64 76 ALA N N 124.959 . 1 675 65 77 GLY H H 7.457 . 1 676 65 77 GLY HA2 H 4.600 . 2 677 65 77 GLY HA3 H 3.575 . 2 678 65 77 GLY C C 172.306 . 1 679 65 77 GLY CA C 44.077 . 1 680 65 77 GLY N N 104.934 . 1 681 66 78 PHE H H 8.845 . 1 682 66 78 PHE HA H 4.975 . 1 683 66 78 PHE HB2 H 3.235 . 2 684 66 78 PHE HB3 H 2.556 . 2 685 66 78 PHE HD1 H 7.157 . 3 686 66 78 PHE HD2 H 7.157 . 3 687 66 78 PHE HE1 H 7.325 . 3 688 66 78 PHE HE2 H 7.325 . 3 689 66 78 PHE C C 175.275 . 1 690 66 78 PHE CA C 56.389 . 1 691 66 78 PHE CB C 42.360 . 1 692 66 78 PHE CD1 C 132.290 . 3 693 66 78 PHE CD2 C 132.290 . 3 694 66 78 PHE CE1 C 131.200 . 3 695 66 78 PHE CE2 C 131.200 . 3 696 66 78 PHE N N 116.444 . 1 697 67 79 THR H H 9.014 . 1 698 67 79 THR HA H 4.291 . 1 699 67 79 THR HB H 4.122 . 1 700 67 79 THR HG2 H 1.398 . 1 701 67 79 THR C C 174.680 . 1 702 67 79 THR CA C 64.064 . 1 703 67 79 THR CB C 68.924 . 1 704 67 79 THR CG2 C 22.530 . 1 705 67 79 THR N N 123.713 . 1 706 68 80 LEU H H 8.162 . 1 707 68 80 LEU HA H 4.229 . 1 708 68 80 LEU HB2 H 1.748 . 2 709 68 80 LEU HB3 H 1.526 . 2 710 68 80 LEU HD1 H 0.795 . 2 711 68 80 LEU HD2 H 0.713 . 2 712 68 80 LEU HG H 1.414 . 1 713 68 80 LEU C C 176.812 . 1 714 68 80 LEU CA C 55.717 . 1 715 68 80 LEU CB C 40.047 . 1 716 68 80 LEU CD1 C 26.673 . 1 717 68 80 LEU CD2 C 23.341 . 1 718 68 80 LEU CG C 26.763 . 1 719 68 80 LEU N N 125.265 . 1 720 69 81 ALA H H 8.597 . 1 721 69 81 ALA HA H 4.503 . 1 722 69 81 ALA HB H 1.422 . 1 723 69 81 ALA C C 177.051 . 1 724 69 81 ALA CA C 51.016 . 1 725 69 81 ALA CB C 22.139 . 1 726 69 81 ALA N N 124.698 . 1 727 70 82 SER H H 8.914 . 1 728 70 82 SER HA H 4.053 . 1 729 70 82 SER HB2 H 3.900 . 2 730 70 82 SER HB3 H 3.700 . 2 731 70 82 SER C C 171.210 . 1 732 70 82 SER CA C 57.359 . 1 733 70 82 SER CB C 62.507 . 1 734 70 82 SER N N 111.816 . 1 735 71 83 PRO HA H 4.788 . 1 736 71 83 PRO HB2 H 2.194 . 2 737 71 83 PRO HB3 H 1.817 . 2 738 71 83 PRO HD2 H 3.691 . 2 739 71 83 PRO HD3 H 3.688 . 2 740 71 83 PRO HG2 H 2.078 . 2 741 71 83 PRO HG3 H 2.074 . 2 742 71 83 PRO C C 177.916 . 1 743 71 83 PRO CA C 62.731 . 1 744 71 83 PRO CB C 31.839 . 1 745 71 83 PRO CD C 50.605 . 1 746 71 83 PRO CG C 27.718 . 1 747 72 84 ARG H H 8.065 . 1 748 72 84 ARG HA H 4.594 . 1 749 72 84 ARG HB2 H 1.717 . 2 750 72 84 ARG HB3 H 1.480 . 2 751 72 84 ARG HD2 H 3.110 . 2 752 72 84 ARG HD3 H 3.110 . 2 753 72 84 ARG HG2 H 1.559 . 2 754 72 84 ARG HG3 H 1.557 . 2 755 72 84 ARG C C 174.275 . 1 756 72 84 ARG CA C 54.747 . 1 757 72 84 ARG CB C 34.376 . 1 758 72 84 ARG CD C 43.492 . 1 759 72 84 ARG CG C 27.079 . 1 760 72 84 ARG N N 123.153 . 1 761 73 85 PHE H H 8.658 . 1 762 73 85 PHE HA H 5.444 . 1 763 73 85 PHE HB2 H 2.859 . 2 764 73 85 PHE HB3 H 2.846 . 2 765 73 85 PHE HD1 H 7.157 . 3 766 73 85 PHE HD2 H 7.157 . 3 767 73 85 PHE HE1 H 7.340 . 3 768 73 85 PHE HE2 H 7.340 . 3 769 73 85 PHE C C 174.827 . 1 770 73 85 PHE CA C 55.979 . 1 771 73 85 PHE CB C 43.041 . 1 772 73 85 PHE CD1 C 134.080 . 3 773 73 85 PHE CD2 C 134.080 . 3 774 73 85 PHE CE1 C 131.740 . 3 775 73 85 PHE CE2 C 131.740 . 3 776 73 85 PHE N N 123.015 . 1 777 74 86 SER H H 8.794 . 1 778 74 86 SER HA H 4.585 . 1 779 74 86 SER HB2 H 3.659 . 2 780 74 86 SER HB3 H 3.662 . 2 781 74 86 SER C C 172.186 . 1 782 74 86 SER CA C 56.341 . 1 783 74 86 SER CB C 65.764 . 1 784 74 86 SER N N 117.879 . 1 785 75 87 TYR H H 8.455 . 1 786 75 87 TYR HA H 4.730 . 1 787 75 87 TYR HB2 H 2.731 . 2 788 75 87 TYR HB3 H 2.730 . 2 789 75 87 TYR HD1 H 7.150 . 3 790 75 87 TYR HD2 H 7.150 . 3 791 75 87 TYR HE1 H 6.805 . 3 792 75 87 TYR HE2 H 6.805 . 3 793 75 87 TYR C C 175.100 . 1 794 75 87 TYR CA C 52.900 . 1 795 75 87 TYR CB C 38.950 . 1 796 75 87 TYR CD1 C 131.190 . 3 797 75 87 TYR CD2 C 131.190 . 3 798 75 87 TYR CE1 C 118.075 . 3 799 75 87 TYR CE2 C 118.075 . 3 800 75 87 TYR N N 120.932 . 1 801 76 88 ILE H H 8.170 . 1 802 76 88 ILE HA H 4.269 . 1 803 76 88 ILE HB H 1.743 . 1 804 76 88 ILE HD1 H 0.851 . 1 805 76 88 ILE HG12 H 1.352 . 1 806 76 88 ILE HG13 H 1.348 . 1 807 76 88 ILE HG2 H 0.758 . 1 808 76 88 ILE CA C 59.336 . 1 809 76 88 ILE CB C 39.635 . 1 810 76 88 ILE CD1 C 13.126 . 1 811 76 88 ILE CG1 C 26.802 . 1 812 76 88 ILE CG2 C 17.324 . 1 813 76 88 ILE N N 121.716 . 1 814 77 89 PRO HA H 4.697 . 1 815 77 89 PRO HB2 H 2.578 . 2 816 77 89 PRO HB3 H 1.835 . 2 817 77 89 PRO HD2 H 3.878 . 2 818 77 89 PRO HD3 H 3.878 . 2 819 77 89 PRO HG2 H 1.951 . 2 820 77 89 PRO HG3 H 1.890 . 2 821 77 89 PRO C C 175.976 . 1 822 77 89 PRO CA C 63.403 . 1 823 77 89 PRO CB C 34.451 . 1 824 77 89 PRO CD C 51.261 . 1 825 77 89 PRO CG C 26.582 . 1 826 78 90 ASN H H 8.456 . 1 827 78 90 ASN HA H 4.724 . 1 828 78 90 ASN HB2 H 3.077 . 2 829 78 90 ASN HB3 H 2.781 . 2 830 78 90 ASN C C 174.066 . 1 831 78 90 ASN CA C 53.029 . 1 832 78 90 ASN CB C 36.764 . 1 833 78 90 ASN N N 116.645 . 1 834 79 91 ASN H H 7.918 . 1 835 79 91 ASN HA H 4.996 . 1 836 79 91 ASN HB2 H 2.354 . 2 837 79 91 ASN HB3 H 2.625 . 2 838 79 91 ASN C C 171.992 . 1 839 79 91 ASN CA C 49.748 . 1 840 79 91 ASN CB C 38.779 . 1 841 79 91 ASN N N 125.606 . 1 842 80 92 PRO HA H 2.945 . 1 843 80 92 PRO HB2 H 2.194 . 2 844 80 92 PRO HB3 H 1.812 . 2 845 80 92 PRO HD2 H 3.611 . 2 846 80 92 PRO HD3 H 3.498 . 2 847 80 92 PRO HG2 H 1.947 . 2 848 80 92 PRO HG3 H 1.947 . 2 849 80 92 PRO C C 175.480 . 1 850 80 92 PRO CA C 62.953 . 1 851 80 92 PRO CB C 32.864 . 1 852 80 92 PRO CD C 50.549 . 1 853 80 92 PRO CG C 26.906 . 1 854 81 93 ALA H H 6.065 . 1 855 81 93 ALA HA H 4.282 . 1 856 81 93 ALA HB H 1.270 . 1 857 81 93 ALA C C 176.528 . 1 858 81 93 ALA CA C 51.091 . 1 859 81 93 ALA CB C 21.169 . 1 860 81 93 ALA N N 121.686 . 1 861 82 94 ASN H H 8.433 . 1 862 82 94 ASN HA H 4.734 . 1 863 82 94 ASN HB2 H 2.745 . 2 864 82 94 ASN HB3 H 2.745 . 2 865 82 94 ASN C C 174.633 . 1 866 82 94 ASN CA C 52.900 . 1 867 82 94 ASN CB C 39.600 . 1 868 82 94 ASN N N 119.609 . 1 869 83 95 ILE H H 8.242 . 1 870 83 95 ILE HA H 4.166 . 1 871 83 95 ILE HB H 1.867 . 1 872 83 95 ILE HD1 H 0.690 . 1 873 83 95 ILE HG12 H 1.144 . 1 874 83 95 ILE HG13 H 1.118 . 1 875 83 95 ILE HG2 H 0.890 . 1 876 83 95 ILE C C 175.484 . 1 877 83 95 ILE CA C 61.467 . 1 878 83 95 ILE CB C 37.923 . 1 879 83 95 ILE CD1 C 12.660 . 1 880 83 95 ILE CG1 C 27.761 . 1 881 83 95 ILE CG2 C 18.100 . 1 882 83 95 ILE N N 123.940 . 1 883 84 96 MET H H 8.198 . 1 884 84 96 MET HA H 4.600 . 1 885 84 96 MET HB2 H 1.830 . 2 886 84 96 MET HB3 H 1.712 . 2 887 84 96 MET HE H 0.808 . 1 888 84 96 MET HG2 H 2.474 . 2 889 84 96 MET HG3 H 2.409 . 2 890 84 96 MET C C 175.200 . 1 891 84 96 MET CA C 54.981 . 1 892 84 96 MET CB C 33.030 . 1 893 84 96 MET CE C 17.040 . 1 894 84 96 MET CG C 32.207 . 1 895 84 96 MET N N 126.425 . 1 896 85 97 ASN H H 8.324 . 1 897 85 97 ASN HA H 4.566 . 1 898 85 97 ASN HB2 H 2.702 . 2 899 85 97 ASN HB3 H 2.399 . 2 900 85 97 ASN C C 174.499 . 1 901 85 97 ASN CA C 53.404 . 1 902 85 97 ASN CB C 38.182 . 1 903 85 97 ASN N N 119.716 . 1 904 86 98 GLY H H 7.880 . 1 905 86 98 GLY HA2 H 4.005 . 2 906 86 98 GLY HA3 H 3.398 . 2 907 86 98 GLY C C 172.410 . 1 908 86 98 GLY CA C 45.420 . 1 909 86 98 GLY N N 108.209 . 1 910 87 99 PHE H H 6.885 . 1 911 87 99 PHE HA H 5.082 . 1 912 87 99 PHE HB2 H 3.236 . 2 913 87 99 PHE HB3 H 3.055 . 2 914 87 99 PHE HD1 H 6.750 . 3 915 87 99 PHE HD2 H 6.750 . 3 916 87 99 PHE HE1 H 7.120 . 3 917 87 99 PHE HE2 H 7.120 . 3 918 87 99 PHE HZ H 7.195 . 1 919 87 99 PHE C C 173.097 . 1 920 87 99 PHE CA C 55.792 . 1 921 87 99 PHE CB C 39.600 . 1 922 87 99 PHE CD1 C 132.840 . 3 923 87 99 PHE CD2 C 132.840 . 3 924 87 99 PHE CE1 C 131.200 . 3 925 87 99 PHE CE2 C 131.200 . 3 926 87 99 PHE CZ C 130.650 . 1 927 87 99 PHE N N 113.156 . 1 928 88 100 VAL H H 9.428 . 1 929 88 100 VAL HA H 4.321 . 1 930 88 100 VAL HB H 2.139 . 1 931 88 100 VAL HG1 H 1.047 . 2 932 88 100 VAL HG2 H 1.053 . 2 933 88 100 VAL C C 173.708 . 1 934 88 100 VAL CA C 61.646 . 1 935 88 100 VAL CB C 33.979 . 1 936 88 100 VAL CG1 C 21.500 . 1 937 88 100 VAL CG2 C 21.500 . 1 938 88 100 VAL N N 120.785 . 1 939 89 101 LEU H H 8.354 . 1 940 89 101 LEU HA H 5.750 . 1 941 89 101 LEU HB2 H 2.032 . 2 942 89 101 LEU HB3 H 1.416 . 2 943 89 101 LEU HD1 H 0.944 . 2 944 89 101 LEU HD2 H 0.897 . 2 945 89 101 LEU HG H 1.629 . 1 946 89 101 LEU C C 177.707 . 1 947 89 101 LEU CA C 53.180 . 1 948 89 101 LEU CB C 45.993 . 1 949 89 101 LEU CD1 C 26.200 . 1 950 89 101 LEU CD2 C 24.586 . 1 951 89 101 LEU CG C 27.580 . 1 952 89 101 LEU N N 129.923 . 1 953 90 102 THR H H 9.436 . 1 954 90 102 THR HA H 4.205 . 1 955 90 102 THR HB H 4.566 . 1 956 90 102 THR HG2 H 1.492 . 1 957 90 102 THR C C 174.529 . 1 958 90 102 THR CA C 62.499 . 1 959 90 102 THR CB C 69.708 . 1 960 90 102 THR CG2 C 25.130 . 1 961 90 102 THR N N 119.596 . 1 962 91 103 ASN H H 8.705 . 1 963 91 103 ASN HA H 4.907 . 1 964 91 103 ASN HB2 H 2.790 . 2 965 91 103 ASN HB3 H 2.358 . 2 966 91 103 ASN C C 173.649 . 1 967 91 103 ASN CA C 51.464 . 1 968 91 103 ASN CB C 37.510 . 1 969 91 103 ASN N N 120.839 . 1 970 92 104 PRO HA H 4.386 . 1 971 92 104 PRO HB2 H 2.362 . 2 972 92 104 PRO HB3 H 2.355 . 2 973 92 104 PRO HD2 H 3.585 . 2 974 92 104 PRO HD3 H 3.701 . 2 975 92 104 PRO HG2 H 1.879 . 2 976 92 104 PRO HG3 H 1.879 . 2 977 92 104 PRO C C 176.931 . 1 978 92 104 PRO CA C 64.373 . 1 979 92 104 PRO CB C 31.242 . 1 980 92 104 PRO CD C 51.080 . 1 981 92 104 PRO CG C 28.200 . 1 982 93 105 GLY H H 9.723 . 1 983 93 105 GLY HA2 H 4.436 . 2 984 93 105 GLY HA3 H 3.456 . 2 985 93 105 GLY C C 173.962 . 1 986 93 105 GLY CA C 45.047 . 1 987 93 105 GLY N N 114.716 . 1 988 94 106 VAL H H 7.384 . 1 989 94 106 VAL HA H 4.472 . 1 990 94 106 VAL HB H 2.325 . 1 991 94 106 VAL HG1 H 1.234 . 2 992 94 106 VAL HG2 H 1.236 . 2 993 94 106 VAL C C 176.454 . 1 994 94 106 VAL CA C 63.850 . 1 995 94 106 VAL CB C 32.436 . 1 996 94 106 VAL CG1 C 22.136 . 1 997 94 106 VAL CG2 C 22.136 . 1 998 94 106 VAL N N 120.706 . 1 999 95 107 TYR H H 8.750 . 1 1000 95 107 TYR HA H 5.087 . 1 1001 95 107 TYR HB2 H 4.008 . 2 1002 95 107 TYR HB3 H 2.422 . 2 1003 95 107 TYR HD1 H 7.230 . 3 1004 95 107 TYR HD2 H 7.230 . 3 1005 95 107 TYR HE1 H 6.800 . 3 1006 95 107 TYR HE2 H 6.800 . 3 1007 95 107 TYR C C 172.888 . 1 1008 95 107 TYR CA C 55.642 . 1 1009 95 107 TYR CB C 39.077 . 1 1010 95 107 TYR CD1 C 133.930 . 3 1011 95 107 TYR CD2 C 133.930 . 3 1012 95 107 TYR CE1 C 118.075 . 3 1013 95 107 TYR CE2 C 118.075 . 3 1014 95 107 TYR N N 124.844 . 1 1015 96 108 GLN H H 7.623 . 1 1016 96 108 GLN HA H 5.363 . 1 1017 96 108 GLN HB2 H 2.026 . 2 1018 96 108 GLN HB3 H 1.613 . 2 1019 96 108 GLN HG2 H 2.045 . 2 1020 96 108 GLN HG3 H 2.048 . 2 1021 96 108 GLN C C 172.022 . 1 1022 96 108 GLN CA C 55.734 . 1 1023 96 108 GLN CB C 32.212 . 1 1024 96 108 GLN CG C 34.929 . 1 1025 96 108 GLN N N 123.166 . 1 1026 97 109 LEU H H 9.119 . 1 1027 97 109 LEU HA H 5.215 . 1 1028 97 109 LEU HB2 H 1.759 . 2 1029 97 109 LEU HB3 H 1.279 . 2 1030 97 109 LEU HD1 H 0.658 . 2 1031 97 109 LEU HD2 H 0.717 . 2 1032 97 109 LEU HG H 1.360 . 1 1033 97 109 LEU C C 173.858 . 1 1034 97 109 LEU CA C 52.658 . 1 1035 97 109 LEU CB C 47.061 . 1 1036 97 109 LEU CD1 C 25.765 . 1 1037 97 109 LEU CD2 C 24.586 . 1 1038 97 109 LEU CG C 27.661 . 1 1039 97 109 LEU N N 128.857 . 1 1040 98 110 GLY H H 9.417 . 1 1041 98 110 GLY HA2 H 5.188 . 2 1042 98 110 GLY HA3 H 3.456 . 2 1043 98 110 GLY C C 172.813 . 1 1044 98 110 GLY CA C 44.026 . 1 1045 98 110 GLY N N 116.808 . 1 1046 99 111 MET H H 8.606 . 1 1047 99 111 MET HA H 4.808 . 1 1048 99 111 MET HB2 H 2.034 . 2 1049 99 111 MET HB3 H 1.533 . 2 1050 99 111 MET HG2 H 2.209 . 2 1051 99 111 MET HG3 H 2.207 . 2 1052 99 111 MET C C 173.455 . 1 1053 99 111 MET CA C 55.344 . 1 1054 99 111 MET CB C 37.560 . 1 1055 99 111 MET CG C 31.871 . 1 1056 99 111 MET N N 122.908 . 1 1057 100 112 GLN H H 8.364 . 1 1058 100 112 GLN HA H 5.837 . 1 1059 100 112 GLN HB2 H 2.015 . 2 1060 100 112 GLN HB3 H 1.796 . 2 1061 100 112 GLN HG2 H 2.236 . 2 1062 100 112 GLN HG3 H 2.236 . 2 1063 100 112 GLN C C 175.529 . 1 1064 100 112 GLN CA C 53.180 . 1 1065 100 112 GLN CB C 33.929 . 1 1066 100 112 GLN CG C 34.022 . 1 1067 100 112 GLN N N 123.871 . 1 1068 101 113 GLY H H 8.369 . 1 1069 101 113 GLY HA2 H 4.469 . 2 1070 101 113 GLY HA3 H 3.535 . 2 1071 101 113 GLY C C 171.888 . 1 1072 101 113 GLY CA C 45.047 . 1 1073 101 113 GLY N N 110.482 . 1 1074 102 114 SER H H 9.322 . 1 1075 102 114 SER HA H 5.691 . 1 1076 102 114 SER HB2 H 3.503 . 2 1077 102 114 SER HB3 H 3.250 . 2 1078 102 114 SER C C 174.037 . 1 1079 102 114 SER CA C 58.545 . 1 1080 102 114 SER CB C 65.135 . 1 1081 102 114 SER N N 116.268 . 1 1082 103 115 ILE H H 9.555 . 1 1083 103 115 ILE HA H 4.089 . 1 1084 103 115 ILE HB H 1.891 . 1 1085 103 115 ILE HD1 H 0.698 . 1 1086 103 115 ILE HG12 H 0.707 . 1 1087 103 115 ILE HG13 H 0.707 . 1 1088 103 115 ILE HG2 H 0.740 . 1 1089 103 115 ILE C C 177.215 . 1 1090 103 115 ILE CA C 61.239 . 1 1091 103 115 ILE CB C 39.152 . 1 1092 103 115 ILE CD1 C 14.605 . 1 1093 103 115 ILE CG1 C 27.761 . 1 1094 103 115 ILE CG2 C 17.962 . 1 1095 103 115 ILE N N 124.716 . 1 1096 104 116 THR H H 6.893 . 1 1097 104 116 THR HA H 5.149 . 1 1098 104 116 THR HB H 4.607 . 1 1099 104 116 THR HG2 H 1.125 . 1 1100 104 116 THR C C 175.827 . 1 1101 104 116 THR CA C 59.896 . 1 1102 104 116 THR CB C 67.880 . 1 1103 104 116 THR CG2 C 22.227 . 1 1104 104 116 THR N N 122.787 . 1 1105 105 117 PRO C C 175.420 . 1 1106 105 117 PRO CA C 64.980 . 1 1107 105 117 PRO CB C 31.760 . 1 1108 105 117 PRO CD C 51.480 . 1 1109 105 117 PRO CG C 27.690 . 1 1110 106 118 ALA H H 7.130 . 1 1111 106 118 ALA HA H 4.120 . 1 1112 106 118 ALA HB H 0.862 . 1 1113 106 118 ALA C C 178.130 . 1 1114 106 118 ALA CA C 52.130 . 1 1115 106 118 ALA CB C 19.300 . 1 1116 106 118 ALA N N 115.420 . 1 1117 107 119 ILE HA H 3.819 . 1 1118 107 119 ILE HB H 1.505 . 1 1119 107 119 ILE HD1 H 0.950 . 1 1120 107 119 ILE HG12 H 1.777 . 1 1121 107 119 ILE HG13 H 1.194 . 1 1122 107 119 ILE HG2 H 0.227 . 1 1123 107 119 ILE CA C 59.426 . 1 1124 107 119 ILE CB C 37.500 . 1 1125 107 119 ILE CD1 C 13.063 . 1 1126 107 119 ILE CG1 C 26.854 . 1 1127 107 119 ILE CG2 C 16.692 . 1 1128 108 120 PRO C C 175.560 . 1 1129 108 120 PRO CA C 57.123 . 1 1130 108 120 PRO CB C 34.940 . 1 1131 109 121 LEU H H 8.150 . 1 1132 109 121 LEU HA H 4.101 . 1 1133 109 121 LEU HB2 H 1.380 . 2 1134 109 121 LEU HB3 H 1.007 . 2 1135 109 121 LEU HD1 H 0.335 . 2 1136 109 121 LEU HD2 H -0.031 . 2 1137 109 121 LEU HG H 1.174 . 1 1138 109 121 LEU CA C 54.708 . 1 1139 109 121 LEU CB C 42.097 . 1 1140 109 121 LEU CD1 C 24.949 . 1 1141 109 121 LEU CD2 C 21.900 . 1 1142 109 121 LEU CG C 26.337 . 1 1143 109 121 LEU N N 120.300 . 1 1144 111 123 PRO HA H 4.180 . 1 1145 111 123 PRO HB2 H 2.320 . 2 1146 111 123 PRO HB3 H 1.860 . 2 1147 111 123 PRO HD2 H 3.657 . 2 1148 111 123 PRO HD3 H 3.559 . 2 1149 111 123 PRO HG2 H 2.198 . 2 1150 111 123 PRO HG3 H 1.789 . 2 1151 111 123 PRO C C 176.760 . 1 1152 111 123 PRO CA C 64.300 . 1 1153 111 123 PRO CB C 31.700 . 1 1154 111 123 PRO CD C 50.150 . 1 1155 111 123 PRO CG C 28.500 . 1 1156 112 124 GLY H H 8.840 . 1 1157 112 124 GLY HA2 H 4.490 . 2 1158 112 124 GLY HA3 H 3.874 . 2 1159 112 124 GLY C C 171.000 . 1 1160 112 124 GLY CA C 44.400 . 1 1161 112 124 GLY N N 113.740 . 1 1162 113 125 LEU H H 8.170 . 1 1163 113 125 LEU HA H 5.181 . 1 1164 113 125 LEU HB2 H 1.594 . 2 1165 113 125 LEU HB3 H 1.276 . 2 1166 113 125 LEU HD1 H 0.900 . 2 1167 113 125 LEU HD2 H 0.900 . 2 1168 113 125 LEU HG H 1.693 . 1 1169 113 125 LEU C C 177.036 . 1 1170 113 125 LEU CA C 54.979 . 1 1171 113 125 LEU CB C 44.177 . 1 1172 113 125 LEU CD1 C 25.312 . 1 1173 113 125 LEU CD2 C 25.312 . 1 1174 113 125 LEU CG C 28.224 . 1 1175 113 125 LEU N N 120.300 . 1 1176 114 126 TYR H H 9.531 . 1 1177 114 126 TYR HA H 5.095 . 1 1178 114 126 TYR HB2 H 2.848 . 2 1179 114 126 TYR HB3 H 2.845 . 2 1180 114 126 TYR HD1 H 6.840 . 3 1181 114 126 TYR HD2 H 6.840 . 3 1182 114 126 TYR HE1 H 7.130 . 3 1183 114 126 TYR HE2 H 7.130 . 3 1184 114 126 TYR C C 174.288 . 1 1185 114 126 TYR CA C 56.790 . 1 1186 114 126 TYR CB C 42.266 . 1 1187 114 126 TYR CD1 C 132.837 . 3 1188 114 126 TYR CD2 C 132.837 . 3 1189 114 126 TYR CE1 C 118.622 . 3 1190 114 126 TYR CE2 C 118.622 . 3 1191 114 126 TYR N N 124.086 . 1 1192 115 127 GLU H H 9.726 . 1 1193 115 127 GLU HA H 5.700 . 1 1194 115 127 GLU HB2 H 1.899 . 2 1195 115 127 GLU HB3 H 1.899 . 2 1196 115 127 GLU HG2 H 2.163 . 2 1197 115 127 GLU HG3 H 2.000 . 2 1198 115 127 GLU C C 175.141 . 1 1199 115 127 GLU CA C 54.127 . 1 1200 115 127 GLU CB C 34.591 . 1 1201 115 127 GLU CG C 36.018 . 1 1202 115 127 GLU N N 118.686 . 1 1203 116 128 VAL H H 8.709 . 1 1204 116 128 VAL HA H 4.777 . 1 1205 116 128 VAL HB H 2.095 . 1 1206 116 128 VAL HG1 H 0.918 . 2 1207 116 128 VAL HG2 H 0.976 . 2 1208 116 128 VAL C C 174.489 . 1 1209 116 128 VAL CA C 61.686 . 1 1210 116 128 VAL CB C 35.012 . 1 1211 116 128 VAL CG1 C 20.773 . 1 1212 116 128 VAL CG2 C 22.317 . 1 1213 116 128 VAL N N 121.281 . 1 1214 117 129 VAL H H 8.713 . 1 1215 117 129 VAL HA H 4.684 . 1 1216 117 129 VAL HB H 1.751 . 1 1217 117 129 VAL HG1 H 0.951 . 2 1218 117 129 VAL HG2 H 0.719 . 2 1219 117 129 VAL C C 174.231 . 1 1220 117 129 VAL CA C 61.686 . 1 1221 117 129 VAL CB C 34.376 . 1 1222 117 129 VAL CG1 C 21.319 . 1 1223 117 129 VAL CG2 C 21.319 . 1 1224 117 129 VAL N N 128.334 . 1 1225 118 130 LEU H H 8.803 . 1 1226 118 130 LEU HA H 4.338 . 1 1227 118 130 LEU HB2 H 1.220 . 2 1228 118 130 LEU HB3 H 1.220 . 2 1229 118 130 LEU HD1 H 0.571 . 2 1230 118 130 LEU HD2 H 0.570 . 2 1231 118 130 LEU HG H 0.535 . 1 1232 118 130 LEU C C 173.246 . 1 1233 118 130 LEU CA C 53.255 . 1 1234 118 130 LEU CB C 45.817 . 1 1235 118 130 LEU CD1 C 23.769 . 1 1236 118 130 LEU CD2 C 24.369 . 1 1237 118 130 LEU CG C 26.763 . 1 1238 118 130 LEU N N 128.290 . 1 1239 119 131 ASN H H 7.885 . 1 1240 119 131 ASN HA H 4.984 . 1 1241 119 131 ASN HB2 H 1.086 . 2 1242 119 131 ASN HB3 H 0.485 . 2 1243 119 131 ASN C C 173.186 . 1 1244 119 131 ASN CA C 51.258 . 1 1245 119 131 ASN CB C 41.316 . 1 1246 119 131 ASN N N 124.030 . 1 1247 120 132 ALA H H 8.595 . 1 1248 120 132 ALA HA H 5.362 . 1 1249 120 132 ALA HB H 1.157 . 1 1250 120 132 ALA C C 174.708 . 1 1251 120 132 ALA CA C 51.538 . 1 1252 120 132 ALA CB C 23.930 . 1 1253 120 132 ALA N N 120.041 . 1 1254 121 133 GLU H H 9.438 . 1 1255 121 133 GLU HA H 4.992 . 1 1256 121 133 GLU HB2 H 2.126 . 2 1257 121 133 GLU HB3 H 2.126 . 2 1258 121 133 GLU HG2 H 2.368 . 2 1259 121 133 GLU HG3 H 2.269 . 2 1260 121 133 GLU C C 173.693 . 1 1261 121 133 GLU CA C 54.282 . 1 1262 121 133 GLU CB C 34.838 . 1 1263 121 133 GLU CG C 35.501 . 1 1264 121 133 GLU N N 117.993 . 1 1265 122 134 LEU H H 8.469 . 1 1266 122 134 LEU HA H 5.203 . 1 1267 122 134 LEU HB2 H 1.596 . 2 1268 122 134 LEU HB3 H 1.425 . 2 1269 122 134 LEU HD1 H 0.651 . 2 1270 122 134 LEU HD2 H 0.711 . 2 1271 122 134 LEU HG H 1.420 . 1 1272 122 134 LEU C C 176.648 . 1 1273 122 134 LEU CA C 53.552 . 1 1274 122 134 LEU CB C 44.204 . 1 1275 122 134 LEU CD1 C 25.493 . 1 1276 122 134 LEU CD2 C 23.860 . 1 1277 122 134 LEU CG C 27.217 . 1 1278 122 134 LEU N N 122.491 . 1 1279 123 135 VAL H H 9.153 . 1 1280 123 135 VAL HA H 4.828 . 1 1281 123 135 VAL HB H 2.056 . 1 1282 123 135 VAL HG1 H 0.887 . 2 1283 123 135 VAL HG2 H 0.800 . 2 1284 123 135 VAL C C 175.723 . 1 1285 123 135 VAL CA C 59.821 . 1 1286 123 135 VAL CB C 34.824 . 1 1287 123 135 VAL CG1 C 21.955 . 1 1288 123 135 VAL CG2 C 20.321 . 1 1289 123 135 VAL N N 121.424 . 1 1290 124 136 THR H H 8.521 . 1 1291 124 136 THR HA H 4.694 . 1 1292 124 136 THR HB H 4.436 . 1 1293 124 136 THR HG2 H 1.223 . 1 1294 124 136 THR C C 174.660 . 1 1295 124 136 THR CA C 60.493 . 1 1296 124 136 THR CB C 70.566 . 1 1297 124 136 THR CG2 C 21.682 . 1 1298 124 136 THR N N 115.054 . 1 1299 125 137 ASN H H 8.560 . 1 1300 125 137 ASN HA H 4.700 . 1 1301 125 137 ASN HB2 H 2.928 . 2 1302 125 137 ASN HB3 H 2.869 . 2 1303 125 137 ASN C C 174.977 . 1 1304 125 137 ASN CA C 54.075 . 1 1305 125 137 ASN CB C 38.928 . 1 1306 125 137 ASN N N 119.819 . 1 1307 126 138 ASP H H 8.134 . 1 1308 126 138 ASP HA H 4.625 . 1 1309 126 138 ASP HB2 H 2.693 . 2 1310 126 138 ASP HB3 H 2.693 . 2 1311 126 138 ASP C C 175.812 . 1 1312 126 138 ASP CA C 53.702 . 1 1313 126 138 ASP CB C 41.241 . 1 1314 126 138 ASP N N 119.466 . 1 1315 127 139 ASN H H 8.471 . 1 1316 127 139 ASN HA H 4.514 . 1 1317 127 139 ASN HB2 H 2.918 . 2 1318 127 139 ASN HB3 H 2.732 . 2 1319 127 139 ASN CA C 53.892 . 1 1320 127 139 ASN CB C 38.256 . 1 1321 127 139 ASN N N 120.456 . 1 1322 128 140 LYS H H 8.165 . 1 1323 128 140 LYS HA H 4.260 . 1 1324 128 140 LYS HB2 H 1.813 . 2 1325 128 140 LYS HB3 H 1.813 . 2 1326 128 140 LYS HD2 H 1.683 . 2 1327 128 140 LYS HD3 H 1.683 . 2 1328 128 140 LYS HE2 H 2.996 . 2 1329 128 140 LYS HE3 H 2.996 . 2 1330 128 140 LYS HG2 H 1.406 . 2 1331 128 140 LYS HG3 H 1.409 . 2 1332 128 140 LYS C C 177.053 . 1 1333 128 140 LYS CA C 56.790 . 1 1334 128 140 LYS CB C 32.586 . 1 1335 128 140 LYS CD C 28.941 . 1 1336 128 140 LYS CE C 41.915 . 1 1337 128 140 LYS CG C 25.221 . 1 1338 128 140 LYS N N 120.303 . 1 1339 129 141 GLN H H 8.074 . 1 1340 129 141 GLN HA H 4.300 . 1 1341 129 141 GLN HB2 H 2.107 . 2 1342 129 141 GLN HB3 H 2.000 . 2 1343 129 141 GLN HE21 H 7.730 . 2 1344 129 141 GLN HE22 H 6.700 . 2 1345 129 141 GLN HG2 H 2.330 . 2 1346 129 141 GLN HG3 H 2.140 . 2 1347 129 141 GLN C C 175.950 . 1 1348 129 141 GLN CA C 56.260 . 1 1349 129 141 GLN CB C 29.240 . 1 1350 129 141 GLN CG C 33.970 . 1 1351 129 141 GLN N N 120.020 . 1 1352 129 141 GLN NE2 N 112.200 . 1 1353 130 142 ASN H H 8.312 . 1 1354 130 142 ASN HA H 4.708 . 1 1355 130 142 ASN HB2 H 2.820 . 2 1356 130 142 ASN HB3 H 2.729 . 2 1357 130 142 ASN C C 175.275 . 1 1358 130 142 ASN CA C 53.553 . 1 1359 130 142 ASN CB C 38.779 . 1 1360 130 142 ASN N N 119.938 . 1 1361 131 143 ALA H H 8.162 . 1 1362 131 143 ALA HA H 4.407 . 1 1363 131 143 ALA HB H 1.417 . 1 1364 131 143 ALA C C 177.916 . 1 1365 131 143 ALA CA C 53.105 . 1 1366 131 143 ALA CB C 19.677 . 1 1367 131 143 ALA N N 124.753 . 1 1368 132 144 THR H H 7.975 . 1 1369 132 144 THR HA H 4.323 . 1 1370 132 144 THR HB H 4.355 . 1 1371 132 144 THR HG2 H 1.069 . 1 1372 132 144 THR C C 174.126 . 1 1373 132 144 THR CA C 61.761 . 1 1374 132 144 THR CB C 69.670 . 1 1375 132 144 THR CG2 C 22.045 . 1 1376 132 144 THR N N 112.006 . 1 1377 133 145 ALA H H 8.016 . 1 1378 133 145 ALA HA H 4.475 . 1 1379 133 145 ALA HB H 1.429 . 1 1380 133 145 ALA C C 176.931 . 1 1381 133 145 ALA CA C 52.732 . 1 1382 133 145 ALA CB C 20.124 . 1 1383 133 145 ALA N N 127.748 . 1 1384 134 146 VAL H H 8.094 . 1 1385 134 146 VAL HA H 4.303 . 1 1386 134 146 VAL HB H 2.139 . 1 1387 134 146 VAL HG1 H 1.053 . 2 1388 134 146 VAL HG2 H 1.041 . 2 1389 134 146 VAL C C 174.783 . 1 1390 134 146 VAL CA C 61.241 . 1 1391 134 146 VAL CB C 33.854 . 1 1392 134 146 VAL CG1 C 21.319 . 1 1393 134 146 VAL CG2 C 21.319 . 1 1394 134 146 VAL N N 120.203 . 1 1395 135 147 ALA H H 8.428 . 1 1396 135 147 ALA HA H 4.799 . 1 1397 135 147 ALA HB H 1.430 . 1 1398 135 147 ALA C C 177.230 . 1 1399 135 147 ALA CA C 52.658 . 1 1400 135 147 ALA CB C 20.199 . 1 1401 135 147 ALA N N 129.524 . 1 1402 136 148 LYS H H 8.984 . 1 1403 136 148 LYS HA H 4.730 . 1 1404 136 148 LYS HB2 H 1.871 . 2 1405 136 148 LYS HB3 H 1.562 . 2 1406 136 148 LYS HD2 H 1.654 . 2 1407 136 148 LYS HD3 H 1.654 . 2 1408 136 148 LYS HE2 H 3.222 . 2 1409 136 148 LYS HE3 H 3.222 . 2 1410 136 148 LYS HG2 H 1.517 . 2 1411 136 148 LYS HG3 H 1.518 . 2 1412 136 148 LYS C C 174.812 . 1 1413 136 148 LYS CA C 55.169 . 1 1414 136 148 LYS CB C 37.269 . 1 1415 136 148 LYS CD C 29.467 . 1 1416 136 148 LYS CE C 42.580 . 1 1417 136 148 LYS CG C 25.947 . 1 1418 136 148 LYS N N 122.292 . 1 1419 137 149 THR H H 8.167 . 1 1420 137 149 THR HA H 5.142 . 1 1421 137 149 THR HB H 3.770 . 1 1422 137 149 THR HG2 H 1.040 . 1 1423 137 149 THR C C 173.514 . 1 1424 137 149 THR CA C 60.493 . 1 1425 137 149 THR CB C 72.058 . 1 1426 137 149 THR CG2 C 21.864 . 1 1427 137 149 THR N N 115.188 . 1 1428 138 150 ALA H H 9.020 . 1 1429 138 150 ALA HA H 4.840 . 1 1430 138 150 ALA HB H 1.421 . 1 1431 138 150 ALA C C 174.947 . 1 1432 138 150 ALA CA C 51.165 . 1 1433 138 150 ALA CB C 23.631 . 1 1434 138 150 ALA N N 128.150 . 1 1435 139 151 THR H H 8.519 . 1 1436 139 151 THR HA H 5.374 . 1 1437 139 151 THR HB H 3.911 . 1 1438 139 151 THR HG2 H 1.115 . 1 1439 139 151 THR C C 174.201 . 1 1440 139 151 THR CA C 61.537 . 1 1441 139 151 THR CB C 71.834 . 1 1442 139 151 THR CG2 C 22.327 . 1 1443 139 151 THR N N 116.240 . 1 1444 140 152 SER H H 9.067 . 1 1445 140 152 SER HA H 4.894 . 1 1446 140 152 SER HB2 H 3.689 . 2 1447 140 152 SER HB3 H 3.596 . 2 1448 140 152 SER C C 173.514 . 1 1449 140 152 SER CA C 58.502 . 1 1450 140 152 SER CB C 64.944 . 1 1451 140 152 SER N N 123.929 . 1 1452 141 153 THR H H 8.568 . 1 1453 141 153 THR HA H 5.114 . 1 1454 141 153 THR HB H 3.892 . 1 1455 141 153 THR HG2 H 1.221 . 1 1456 141 153 THR C C 173.843 . 1 1457 141 153 THR CA C 62.209 . 1 1458 141 153 THR CB C 69.969 . 1 1459 141 153 THR CG2 C 21.501 . 1 1460 141 153 THR N N 122.549 . 1 1461 142 154 ILE H H 9.181 . 1 1462 142 154 ILE HA H 4.940 . 1 1463 142 154 ILE HB H 1.811 . 1 1464 142 154 ILE HD1 H 0.735 . 1 1465 142 154 ILE HG12 H 1.370 . 1 1466 142 154 ILE HG13 H 1.209 . 1 1467 142 154 ILE HG2 H 0.674 . 1 1468 142 154 ILE C C 174.633 . 1 1469 142 154 ILE CA C 57.806 . 1 1470 142 154 ILE CB C 39.823 . 1 1471 142 154 ILE CD1 C 12.330 . 1 1472 142 154 ILE CG1 C 27.852 . 1 1473 142 154 ILE CG2 C 18.707 . 1 1474 142 154 ILE N N 131.195 . 1 1475 143 155 THR H H 8.811 . 1 1476 143 155 THR HA H 4.780 . 1 1477 143 155 THR HB H 4.359 . 1 1478 143 155 THR HG2 H 1.085 . 1 1479 143 155 THR C C 172.917 . 1 1480 143 155 THR CA C 62.731 . 1 1481 143 155 THR CB C 69.223 . 1 1482 143 155 THR CG2 C 20.775 . 1 1483 143 155 THR N N 127.230 . 1 1484 144 156 VAL H H 9.358 . 1 1485 144 156 VAL HA H 4.969 . 1 1486 144 156 VAL HB H 2.448 . 1 1487 144 156 VAL HG1 H 0.674 . 2 1488 144 156 VAL HG2 H 0.470 . 2 1489 144 156 VAL C C 175.752 . 1 1490 144 156 VAL CA C 60.716 . 1 1491 144 156 VAL CB C 31.258 . 1 1492 144 156 VAL CG1 C 23.043 . 1 1493 144 156 VAL CG2 C 21.750 . 1 1494 144 156 VAL N N 130.443 . 1 1495 145 157 VAL H H 8.642 . 1 1496 145 157 VAL HA H 4.210 . 1 1497 145 157 VAL HB H 2.088 . 1 1498 145 157 VAL HG1 H 0.885 . 2 1499 145 157 VAL HG2 H 0.831 . 2 1500 145 157 VAL C C 179.453 . 1 1501 145 157 VAL CA C 62.669 . 1 1502 145 157 VAL CB C 34.031 . 1 1503 145 157 VAL CG1 C 21.800 . 1 1504 145 157 VAL CG2 C 19.705 . 1 1505 145 157 VAL N N 131.641 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 466 '467,469,470' '474,475,477,478' stop_ save_