data_5947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete resonance assignments of a 'donor strand complemented' AfaE-III: the afimbrial adhesin from Diffusely Adherent E. coli ; _BMRB_accession_number 5947 _BMRB_flat_file_name bmr5947.str _Entry_type original _Submission_date 2003-09-15 _Accession_date 2003-09-15 _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 Anderson Kirstine L . 2 Cota Ernesto . . 3 Simpson Peter J . 4 Chen 'Ho An' . . 5 'Le Bouguenec' Chantal . . 6 Matthews Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 705 "13C chemical shifts" 576 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original author . stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Complete resonance assignments of a 'donor strand complemented' AfaE: The afimbrial adhesin from Diffusely Adherent E. coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213443 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anderson Kirstine L. . 2 Cota Ernesto . . 3 Simpson Peter J. . 4 Chen 'Ho An' . . 5 'du Merle' Laurence . . 6 'Le Bouguenec' Chantal . . 7 Matthews Stephen . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 409 _Page_last 410 _Year 2004 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; J.P. Linge, M. Habeck, W. Rieping and M. Nilges (2003). ARIA: automated NOE assignment and NMR structure calculation. Bioinformatics 19, 315-316. ; _Citation_title 'ARIA: automated NOE assignment and NMR structure calculation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12538267 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Linge 'Jens P' P. . 2 Habeck Michael . . 3 Rieping Wolfgang . . 4 Nilges Michael . . stop_ _Journal_abbreviation Bioinformatics _Journal_name_full 'Bioinformatics (Oxford, England)' _Journal_volume 19 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 315 _Page_last 316 _Year 2003 _Details ; MOTIVATION: In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high complexity of the assignment problem, most NOEs cannot be directly converted into unambiguous inter-proton distance restraints. RESULTS: We present version 1.2 of our program ARIA (Ambiguous Restraints for Iterative Assignment) for automated assignment of NOE data and NMR structure calculation. We summarize recent progress in correcting for spin diffusion with a relaxation matrix approach, representing non-bonded interactions in the force field and refining final structures in explicit solvent. We also discuss book-keeping, data exchange with spectra assignment programs and deposition of the analysed experimental data to the databases. AVAILABILITY: ARIA 1.2 is available from: http://www.pasteur.fr/recherche/unites/Binfs/aria/. SUPPLEMENTARY INFORMATION: XML DTDs (for chemical shifts and NOE crosspeaks), Python scripts for the conversion of various NMR data formats and the results of example calculations using data from the S. cerevisiae HRDC domain are available from: http://www.pasteur.fr/recherche/unites/Binfs/aria/ ; save_ ################################## # Molecular system description # ################################## save_system_AfaE-dsc _Saveframe_category molecular_system _Mol_system_name 'donor strand complemented AfaE-III' _Abbreviation_common AfaE-dsc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AfaE-dsc $AfaE-dsc stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'Bacterial adhesin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AfaE-dsc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'donor strand complemented AfaE-III' _Abbreviation_common AfaE-dsc _Molecular_mass 16932.7 _Mol_thiol_state 'not reported' _Details ; The molecule is preceded by a hexahistidine tag and a thrombin cleavage site. The final 20 aa have been engineered onto the molecule. ; ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; HHHHHHGLVPRGSEECQVRV GDLTVAKTRGQLTDAAPIGP VTVQALGCNARQVALKADTD NFEQGKFFLISDNNRDKLYV NIRPMDNSAWTTDNGVFYKN DVGSWGGTIGIYVDGQQTNT PPGNYTLTLTGGYWAKDNKQ GFTPSGTTGTTKLTVT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -13 HIS 2 -12 HIS 3 -11 HIS 4 -10 HIS 5 -9 HIS 6 -8 HIS 7 -7 GLY 8 -6 LEU 9 -5 VAL 10 -4 PRO 11 -3 ARG 12 -2 GLY 13 -1 SER 14 1 GLU 15 2 GLU 16 3 CYS 17 4 GLN 18 5 VAL 19 6 ARG 20 7 VAL 21 8 GLY 22 9 ASP 23 10 LEU 24 11 THR 25 12 VAL 26 13 ALA 27 14 LYS 28 15 THR 29 16 ARG 30 17 GLY 31 18 GLN 32 19 LEU 33 20 THR 34 21 ASP 35 22 ALA 36 23 ALA 37 24 PRO 38 25 ILE 39 26 GLY 40 27 PRO 41 28 VAL 42 29 THR 43 30 VAL 44 31 GLN 45 32 ALA 46 33 LEU 47 34 GLY 48 35 CYS 49 36 ASN 50 37 ALA 51 38 ARG 52 39 GLN 53 40 VAL 54 41 ALA 55 42 LEU 56 43 LYS 57 44 ALA 58 45 ASP 59 46 THR 60 47 ASP 61 48 ASN 62 49 PHE 63 50 GLU 64 51 GLN 65 52 GLY 66 53 LYS 67 54 PHE 68 55 PHE 69 56 LEU 70 57 ILE 71 58 SER 72 59 ASP 73 60 ASN 74 61 ASN 75 62 ARG 76 63 ASP 77 64 LYS 78 65 LEU 79 66 TYR 80 67 VAL 81 68 ASN 82 69 ILE 83 70 ARG 84 71 PRO 85 72 MET 86 73 ASP 87 74 ASN 88 75 SER 89 76 ALA 90 77 TRP 91 78 THR 92 79 THR 93 80 ASP 94 81 ASN 95 82 GLY 96 83 VAL 97 84 PHE 98 85 TYR 99 86 LYS 100 87 ASN 101 88 ASP 102 89 VAL 103 90 GLY 104 91 SER 105 92 TRP 106 93 GLY 107 94 GLY 108 95 THR 109 96 ILE 110 97 GLY 111 98 ILE 112 99 TYR 113 100 VAL 114 101 ASP 115 102 GLY 116 103 GLN 117 104 GLN 118 105 THR 119 106 ASN 120 107 THR 121 108 PRO 122 109 PRO 123 110 GLY 124 111 ASN 125 112 TYR 126 113 THR 127 114 LEU 128 115 THR 129 116 LEU 130 117 THR 131 118 GLY 132 119 GLY 133 120 TYR 134 121 TRP 135 122 ALA 136 123 LYS 137 124 ASP 138 125 ASN 139 126 LYS 140 127 GLN 141 128 GLY 142 129 PHE 143 130 THR 144 131 PRO 145 132 SER 146 133 GLY 147 134 THR 148 135 THR 149 136 GLY 150 137 THR 151 138 THR 152 139 LYS 153 140 LEU 154 141 THR 155 142 VAL 156 143 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 16417 AfaE-dsc 91.67 143 100.00 100.00 6.61e-99 PDB 1RXL "Solution Structure Of The Engineered Protein Afae-Dsc" 100.00 156 100.00 100.00 1.43e-110 PDB 1USZ "Semet Afae-3 Adhesin From Escherichia Coli" 78.85 149 99.19 99.19 4.56e-83 PDB 1UT2 "Afae-3 Adhesin From Escherichia Coli" 78.85 149 100.00 100.00 2.79e-84 PDB 2IXQ "The Solution Structure Of The Invasive Tip Complex From Afa-Dr Fibrils" 91.67 143 100.00 100.00 6.61e-99 PDB 2VER "Structural Model For The Complex Between The Dr Adhesins And Carcinoembryonic Antigen (Cea)" 91.67 143 100.00 100.00 6.61e-99 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction _Gene_mnemonic $AfaE-dsc 'E. coli' 562 Eubacteria . Escherichia coli 'Cell surface' afae3 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $AfaE-dsc 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid pRSETA 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 $AfaE-dsc 0.8 mM '[U-95% 13C; U-95% 15N]' 'acetate buffer' 50 mM . 'sodium chloride' 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Task 'automated NOE assignments' 'structure calulation' stop_ _Details . _Citation_label $ref_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'Equipped with cryoprobe.' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HBHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _Sample_label . save_ save_(H)CC(CO)NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CC(CO)NH TOCSY' _Sample_label . save_ save_H(CCCO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCCO)NH TOCSY' _Sample_label . save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_1H-15N/13C_simultanious_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N/13C simultanious NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CC(CO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCCO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N/13C simultanious NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_AfaE-dsc_cs_ass _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name AfaE-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 14 GLU HA H 4.288 . 1 2 1 14 GLU HB3 H 1.933 . 2 3 1 14 GLU HB2 H 2.067 . 2 4 1 14 GLU CG C 36.947 . 1 5 2 15 GLU N N 122.510 . 1 6 2 15 GLU H H 8.275 . 1 7 2 15 GLU CA C 56.952 . 1 8 2 15 GLU HA H 4.225 . 1 9 2 15 GLU CB C 30.970 . 1 10 2 15 GLU HB2 H 1.992 . 2 11 2 15 GLU CG C 36.589 . 1 12 2 15 GLU HG3 H 2.291 . 2 13 2 15 GLU HG2 H 2.342 . 2 14 3 16 CYS N N 120.004 . 1 15 3 16 CYS H H 8.304 . 1 16 3 16 CYS CA C 56.304 . 1 17 3 16 CYS HA H 4.962 . 1 18 3 16 CYS CB C 38.726 . 1 19 3 16 CYS HB3 H 2.355 . 2 20 3 16 CYS HB2 H 2.922 . 2 21 3 16 CYS C C 172.803 . 1 22 4 17 GLN N N 128.324 . 1 23 4 17 GLN H H 8.950 . 1 24 4 17 GLN CA C 55.013 . 1 25 4 17 GLN HA H 4.738 . 1 26 4 17 GLN CB C 33.287 . 1 27 4 17 GLN HB3 H 1.987 . 1 28 4 17 GLN HB2 H 1.987 . 1 29 4 17 GLN CG C 34.658 . 1 30 4 17 GLN HG3 H 2.304 . 1 31 4 17 GLN HG2 H 2.304 . 1 32 4 17 GLN C C 174.265 . 1 33 5 18 VAL N N 125.091 . 1 34 5 18 VAL H H 9.300 . 1 35 5 18 VAL CA C 63.259 . 1 36 5 18 VAL HA H 4.631 . 1 37 5 18 VAL CB C 34.207 . 1 38 5 18 VAL HB H 2.270 . 1 39 5 18 VAL CG2 C 22.300 . 1 40 5 18 VAL HG2 H 1.052 . 2 41 5 18 VAL CG1 C 22.560 . 1 42 5 18 VAL HG1 H 1.427 . 2 43 5 18 VAL C C 174.492 . 1 44 6 19 ARG N N 128.244 . 1 45 6 19 ARG H H 9.005 . 1 46 6 19 ARG CA C 55.888 . 1 47 6 19 ARG HA H 4.911 . 1 48 6 19 ARG CB C 31.432 . 1 49 6 19 ARG HB3 H 1.851 . 2 50 6 19 ARG HB2 H 1.927 . 2 51 6 19 ARG CG C 28.366 . 1 52 6 19 ARG CD C 44.368 . 1 53 6 19 ARG HD3 H 3.216 . 1 54 6 19 ARG HD2 H 3.216 . 1 55 6 19 ARG NE N 117.270 . 1 56 6 19 ARG HE H 7.287 . 1 57 6 19 ARG C C 175.850 . 1 58 7 20 VAL N N 127.449 . 1 59 7 20 VAL H H 7.654 . 1 60 7 20 VAL CA C 62.305 . 1 61 7 20 VAL HA H 4.502 . 1 62 7 20 VAL CB C 34.207 . 1 63 7 20 VAL HB H 1.896 . 1 64 7 20 VAL CG2 C 22.472 . 2 65 7 20 VAL HG2 H 1.014 . 2 66 7 20 VAL CG1 C 23.241 . 2 67 7 20 VAL HG1 H 0.864 . 2 68 7 20 VAL C C 175.501 . 1 69 8 21 GLY N N 114.382 . 1 70 8 21 GLY H H 8.792 . 1 71 8 21 GLY CA C 45.047 . 1 72 8 21 GLY HA3 H 3.877 . 2 73 8 21 GLY HA2 H 4.194 . 2 74 8 21 GLY C C 171.549 . 1 75 9 22 ASP N N 115.299 . 1 76 9 22 ASP H H 7.882 . 1 77 9 22 ASP CA C 53.373 . 1 78 9 22 ASP HA H 5.049 . 1 79 9 22 ASP CB C 43.920 . 1 80 9 22 ASP HB3 H 2.537 . 2 81 9 22 ASP HB2 H 2.996 . 2 82 9 22 ASP C C 176.668 . 1 83 10 23 LEU N N 122.830 . 1 84 10 23 LEU H H 8.425 . 1 85 10 23 LEU CA C 56.235 . 1 86 10 23 LEU HA H 4.599 . 1 87 10 23 LEU CB C 44.787 . 1 88 10 23 LEU HB3 H 1.469 . 2 89 10 23 LEU HB2 H 1.832 . 2 90 10 23 LEU CG C 28.620 . 1 91 10 23 LEU HG H 1.142 . 1 92 10 23 LEU CD1 C 25.546 . 2 93 10 23 LEU HD1 H 0.487 . 2 94 10 23 LEU CD2 C 23.495 . 1 95 10 23 LEU HD2 H 0.948 . 2 96 10 23 LEU C C 174.370 . 1 97 11 24 THR N N 125.164 . 1 98 11 24 THR H H 8.734 . 1 99 11 24 THR CA C 62.565 . 1 100 11 24 THR HA H 5.292 . 1 101 11 24 THR CB C 70.804 . 1 102 11 24 THR HB H 4.000 . 1 103 11 24 THR CG2 C 22.856 . 1 104 11 24 THR HG2 H 1.229 . 1 105 11 24 THR C C 173.534 . 1 106 12 25 VAL N N 123.992 . 1 107 12 25 VAL H H 8.817 . 1 108 12 25 VAL CA C 60.571 . 1 109 12 25 VAL HA H 4.657 . 1 110 12 25 VAL CB C 37.069 . 1 111 12 25 VAL HB H 1.927 . 1 112 12 25 VAL HG2 H 0.869 . 2 113 12 25 VAL CG1 C 21.692 . 2 114 12 25 VAL HG1 H 0.922 . 2 115 12 25 VAL C C 172.158 . 1 116 13 26 ALA N N 128.217 . 1 117 13 26 ALA H H 8.338 . 1 118 13 26 ALA CA C 51.118 . 1 119 13 26 ALA HA H 5.524 . 1 120 13 26 ALA CB C 21.893 . 1 121 13 26 ALA HB H 1.373 . 1 122 13 26 ALA C C 176.546 . 1 123 14 27 LYS N N 119.535 . 1 124 14 27 LYS H H 8.717 . 1 125 14 27 LYS CA C 53.980 . 1 126 14 27 LYS HA H 4.876 . 1 127 14 27 LYS CB C 38.283 . 1 128 14 27 LYS HB3 H 1.330 . 2 129 14 27 LYS HB2 H 1.885 . 2 130 14 27 LYS CG C 26.065 . 1 131 14 27 LYS CD C 29.840 . 1 132 14 27 LYS CE C 42.822 . 1 133 14 27 LYS HE3 H 2.727 . 2 134 14 27 LYS HE2 H 3.010 . 2 135 14 27 LYS C C 175.937 . 1 136 15 28 THR N N 111.862 . 1 137 15 28 THR H H 8.612 . 1 138 15 28 THR CA C 60.571 . 1 139 15 28 THR HA H 5.101 . 1 140 15 28 THR CB C 70.977 . 1 141 15 28 THR HB H 4.428 . 1 142 15 28 THR CG2 C 23.003 . 1 143 15 28 THR HG2 H 1.169 . 1 144 15 28 THR C C 177.548 . 1 145 16 29 ARG N N 121.153 . 1 146 16 29 ARG H H 8.573 . 1 147 16 29 ARG CA C 60.571 . 1 148 16 29 ARG HA H 3.703 . 1 149 16 29 ARG CB C 30.565 . 1 150 16 29 ARG HB3 H 1.738 . 2 151 16 29 ARG HB2 H 2.060 . 2 152 16 29 ARG CG C 27.770 . 1 153 16 29 ARG HG3 H 1.709 . 2 154 16 29 ARG HG2 H 1.811 . 2 155 16 29 ARG CD C 45.131 . 1 156 16 29 ARG HD3 H 3.127 . 2 157 16 29 ARG HD2 H 3.304 . 2 158 16 29 ARG NE N 118.290 . 1 159 16 29 ARG HE H 7.298 . 1 160 16 29 ARG C C 178.235 . 1 161 17 30 GLY N N 102.630 . 1 162 17 30 GLY H H 8.276 . 1 163 17 30 GLY CA C 46.435 . 1 164 17 30 GLY HA3 H 3.789 . 1 165 17 30 GLY HA2 H 3.789 . 1 166 17 30 GLY C C 174.996 . 1 167 18 31 GLN N N 116.209 . 1 168 18 31 GLN H H 7.802 . 1 169 18 31 GLN CA C 56.842 . 1 170 18 31 GLN HA H 4.350 . 1 171 18 31 GLN CB C 30.825 . 1 172 18 31 GLN HB3 H 2.220 . 2 173 18 31 GLN HB2 H 2.397 . 2 174 18 31 GLN CG C 36.113 . 1 175 18 31 GLN HG3 H 2.352 . 2 176 18 31 GLN HG2 H 2.521 . 2 177 18 31 GLN C C 177.382 . 1 178 19 32 LEU N N 123.426 . 1 179 19 32 LEU H H 7.594 . 1 180 19 32 LEU CA C 53.633 . 1 181 19 32 LEU HA H 4.391 . 1 182 19 32 LEU CB C 38.630 . 1 183 19 32 LEU HB3 H 1.056 . 2 184 19 32 LEU HB2 H 1.929 . 2 185 19 32 LEU CG C 27.055 . 1 186 19 32 LEU HG H 0.792 . 1 187 19 32 LEU CD2 C 23.060 . 1 188 19 32 LEU HD2 H 0.405 . 2 189 19 32 LEU C C 175.118 . 1 190 20 33 THR N N 109.722 . 1 191 20 33 THR H H 7.577 . 1 192 20 33 THR CA C 60.571 . 1 193 20 33 THR HA H 4.069 . 1 194 20 33 THR CB C 70.283 . 1 195 20 33 THR HB H 4.447 . 1 196 20 33 THR CG2 C 23.360 . 1 197 20 33 THR HG2 H 1.122 . 1 198 20 33 THR C C 173.952 . 1 199 21 34 ASP N N 117.178 . 1 200 21 34 ASP H H 8.252 . 1 201 21 34 ASP CA C 57.709 . 1 202 21 34 ASP HA H 3.872 . 1 203 21 34 ASP CB C 42.099 . 1 204 21 34 ASP HB3 H 2.569 . 1 205 21 34 ASP HB2 H 2.569 . 1 206 21 34 ASP C C 177.295 . 1 207 22 35 ALA N N 126.099 . 1 208 22 35 ALA H H 8.581 . 1 209 22 35 ALA CA C 54.674 . 1 210 22 35 ALA HA H 4.038 . 1 211 22 35 ALA CB C 17.904 . 1 212 22 35 ALA HB H 1.513 . 1 213 22 35 ALA C C 175.954 . 1 214 23 36 ALA N N 123.591 . 1 215 23 36 ALA H H 8.177 . 1 216 23 36 ALA CA C 51.552 . 1 217 23 36 ALA HA H 4.574 . 1 218 23 36 ALA CB C 19.378 . 1 219 23 36 ALA HB H 1.532 . 1 220 23 36 ALA C C 176.250 . 1 221 24 37 PRO CA C 62.302 . 1 222 24 37 PRO HA H 4.171 . 1 223 24 37 PRO CB C 32.812 . 1 224 24 37 PRO HB3 H 1.693 . 2 225 24 37 PRO HB2 H 1.982 . 2 226 24 37 PRO CG C 28.458 . 1 227 24 37 PRO HG3 H 2.124 . 2 228 24 37 PRO HG2 H 2.220 . 2 229 24 37 PRO CD C 50.859 . 1 230 24 37 PRO HD3 H 3.807 . 2 231 24 37 PRO HD2 H 4.027 . 2 232 24 37 PRO C C 177.068 . 1 233 25 38 ILE N N 122.366 . 1 234 25 38 ILE H H 8.570 . 1 235 25 38 ILE CA C 62.132 . 1 236 25 38 ILE HA H 3.913 . 1 237 25 38 ILE CB C 36.462 . 1 238 25 38 ILE HB H 1.534 . 1 239 25 38 ILE CG1 C 28.008 . 2 240 25 38 ILE HG13 H 1.065 . 1 241 25 38 ILE HG12 H 1.414 . 1 242 25 38 ILE CD1 C 11.700 . 1 243 25 38 ILE HD1 H 0.399 . 1 244 25 38 ILE CG2 C 17.759 . 2 245 25 38 ILE HG2 H 0.530 . 1 246 25 38 ILE C C 175.362 . 1 247 26 39 GLY N N 102.909 . 1 248 26 39 GLY H H 6.863 . 1 249 26 39 GLY CA C 45.828 . 1 250 26 39 GLY HA3 H 3.747 . 2 251 26 39 GLY HA2 H 4.219 . 2 252 26 39 GLY C C 175.710 . 1 253 27 40 PRO CA C 61.452 . 1 254 27 40 PRO HA H 5.131 . 1 255 27 40 PRO CB C 33.958 . 1 256 27 40 PRO HB3 H 1.661 . 2 257 27 40 PRO HB2 H 1.942 . 2 258 27 40 PRO CG C 27.470 . 1 259 27 40 PRO HG3 H 2.025 . 2 260 27 40 PRO HG2 H 2.191 . 2 261 27 40 PRO CD C 49.620 . 1 262 27 40 PRO HD3 H 3.469 . 2 263 27 40 PRO HD2 H 3.569 . 2 264 27 40 PRO C C 175.641 . 1 265 28 41 VAL N N 121.647 . 1 266 28 41 VAL H H 8.995 . 1 267 28 41 VAL CA C 61.975 . 1 268 28 41 VAL HA H 4.065 . 1 269 28 41 VAL CB C 35.100 . 1 270 28 41 VAL HB H 1.693 . 1 271 28 41 VAL CG2 C 22.407 . 1 272 28 41 VAL HG2 H 0.591 . 2 273 28 41 VAL CG1 C 22.407 . 1 274 28 41 VAL HG1 H 0.692 . 2 275 28 41 VAL C C 177.364 . 1 276 29 42 THR N N 120.448 . 1 277 29 42 THR H H 8.346 . 1 278 29 42 THR CA C 63.693 . 1 279 29 42 THR HA H 4.342 . 1 280 29 42 THR CB C 71.402 . 1 281 29 42 THR HB H 4.292 . 1 282 29 42 THR CG2 C 22.470 . 1 283 29 42 THR HG2 H 1.173 . 1 284 29 42 THR C C 173.708 . 1 285 30 43 VAL N N 124.103 . 1 286 30 43 VAL H H 8.544 . 1 287 30 43 VAL CA C 62.132 . 1 288 30 43 VAL HA H 4.962 . 1 289 30 43 VAL CB C 36.636 . 1 290 30 43 VAL HB H 2.174 . 1 291 30 43 VAL CG2 C 23.310 . 1 292 30 43 VAL HG2 H 1.051 . 2 293 30 43 VAL CG1 C 22.380 . 2 294 30 43 VAL C C 174.844 . 1 295 31 44 GLN N N 125.913 . 1 296 31 44 GLN H H 8.915 . 1 297 31 44 GLN CA C 55.888 . 1 298 31 44 GLN HA H 4.766 . 1 299 31 44 GLN CB C 32.907 . 1 300 31 44 GLN HB3 H 1.982 . 2 301 31 44 GLN HB2 H 2.067 . 2 302 31 44 GLN CG C 34.512 . 1 303 31 44 GLN C C 173.499 . 1 304 32 45 ALA N N 130.566 . 1 305 32 45 ALA H H 8.741 . 1 306 32 45 ALA CA C 51.225 . 1 307 32 45 ALA HA H 5.645 . 1 308 32 45 ALA CB C 23.801 . 1 309 32 45 ALA HB H 1.747 . 1 310 32 45 ALA C C 176.163 . 1 311 33 46 LEU N N 124.177 . 1 312 33 46 LEU H H 8.995 . 1 313 33 46 LEU CA C 55.020 . 1 314 33 46 LEU HA H 4.684 . 1 315 33 46 LEU CB C 44.610 . 1 316 33 46 LEU HB3 H 1.618 . 2 317 33 46 LEU HB2 H 1.704 . 2 318 33 46 LEU CG C 27.724 . 1 319 33 46 LEU HG H 1.600 . 1 320 33 46 LEU CD2 C 25.418 . 1 321 33 46 LEU HD2 H 0.886 . 2 322 33 46 LEU C C 176.215 . 1 323 34 47 GLY N N 111.232 . 1 324 34 47 GLY H H 8.819 . 1 325 34 47 GLY CA C 46.435 . 1 326 34 47 GLY HA3 H 3.779 . 2 327 34 47 GLY HA2 H 4.281 . 2 328 34 47 GLY C C 175.832 . 1 329 35 48 CYS CA C 56.760 . 1 330 35 48 CYS HA H 4.380 . 1 331 35 48 CYS CB C 44.044 . 1 332 35 48 CYS HB3 H 2.671 . 2 333 35 48 CYS HB2 H 3.314 . 2 334 35 48 CYS C C 174.422 . 1 335 36 49 ASN N N 116.921 . 1 336 36 49 ASN H H 8.278 . 1 337 36 49 ASN CA C 57.220 . 1 338 36 49 ASN HA H 4.289 . 1 339 36 49 ASN CB C 38.525 . 1 340 36 49 ASN HB3 H 2.772 . 1 341 36 49 ASN HB2 H 2.772 . 1 342 36 49 ASN C C 175.275 . 1 343 37 50 ALA N N 118.513 . 1 344 37 50 ALA H H 8.607 . 1 345 37 50 ALA CA C 51.118 . 1 346 37 50 ALA HA H 4.516 . 1 347 37 50 ALA CB C 20.159 . 1 348 37 50 ALA HB H 1.285 . 1 349 37 50 ALA C C 176.476 . 1 350 38 51 ARG N N 117.165 . 1 351 38 51 ARG H H 7.370 . 1 352 38 51 ARG CA C 53.459 . 1 353 38 51 ARG HA H 4.856 . 1 354 38 51 ARG CB C 36.115 . 1 355 38 51 ARG HB3 H 1.578 . 1 356 38 51 ARG HB2 H 1.578 . 1 357 38 51 ARG CG C 27.980 . 1 358 38 51 ARG HG3 H 0.867 . 2 359 38 51 ARG HG2 H 1.344 . 2 360 38 51 ARG CD C 45.200 . 1 361 38 51 ARG C C 174.161 . 1 362 39 52 GLN N N 119.068 . 1 363 39 52 GLN H H 8.199 . 1 364 39 52 GLN CA C 55.541 . 1 365 39 52 GLN HA H 4.673 . 1 366 39 52 GLN CB C 31.172 . 1 367 39 52 GLN HB2 H 2.462 . 2 368 39 52 GLN CG C 37.145 . 1 369 39 52 GLN C C 174.892 . 1 370 40 53 VAL N N 125.573 . 1 371 40 53 VAL H H 9.109 . 1 372 40 53 VAL CA C 64.993 . 1 373 40 53 VAL HA H 3.936 . 1 374 40 53 VAL CB C 33.167 . 1 375 40 53 VAL HB H 2.014 . 1 376 40 53 VAL HG2 H 1.227 . 2 377 40 53 VAL CG1 C 23.241 . 2 378 40 53 VAL HG1 H 1.263 . 2 379 40 53 VAL C C 173.115 . 1 380 41 54 ALA N N 123.658 . 1 381 41 54 ALA H H 8.772 . 1 382 41 54 ALA CA C 51.725 . 1 383 41 54 ALA HA H 5.656 . 1 384 41 54 ALA CB C 25.795 . 1 385 41 54 ALA HB H 1.490 . 1 386 41 54 ALA C C 174.230 . 1 387 42 55 LEU N N 118.436 . 1 388 42 55 LEU H H 9.164 . 1 389 42 55 LEU CA C 53.720 . 1 390 42 55 LEU HA H 5.368 . 1 391 42 55 LEU CB C 47.042 . 1 392 42 55 LEU HB3 H 1.289 . 2 393 42 55 LEU HB2 H 1.800 . 2 394 42 55 LEU CG C 29.985 . 1 395 42 55 LEU HG H 1.795 . 1 396 42 55 LEU CD1 C 29.476 . 1 397 42 55 LEU HD1 H 0.948 . 2 398 42 55 LEU CD2 C 26.930 . 1 399 42 55 LEU HD2 H 0.894 . 2 400 42 55 LEU C C 174.962 . 1 401 43 56 LYS N N 121.150 . 1 402 43 56 LYS H H 8.881 . 1 403 43 56 LYS CA C 54.847 . 1 404 43 56 LYS HA H 4.887 . 1 405 43 56 LYS CB C 35.335 . 1 406 43 56 LYS HB3 H -0.427 . 2 407 43 56 LYS HB2 H 0.817 . 2 408 43 56 LYS CG C 25.802 . 1 409 43 56 LYS HG3 H 0.817 . 2 410 43 56 LYS HG2 H 1.180 . 2 411 43 56 LYS CD C 31.131 . 1 412 43 56 LYS CE C 43.010 . 1 413 43 56 LYS HE3 H 2.910 . 1 414 43 56 LYS HE2 H 2.910 . 1 415 43 56 LYS NZ N 117.270 . 1 416 43 56 LYS HZ H 6.822 . 1 417 43 56 LYS C C 176.703 . 1 418 44 57 ALA N N 131.964 . 1 419 44 57 ALA H H 8.803 . 1 420 44 57 ALA CA C 51.465 . 1 421 44 57 ALA HA H 5.328 . 1 422 44 57 ALA CB C 20.592 . 1 423 44 57 ALA HB H 1.534 . 1 424 44 57 ALA C C 176.860 . 1 425 45 58 ASP N N 121.015 . 1 426 45 58 ASP H H 7.686 . 1 427 45 58 ASP CA C 55.627 . 1 428 45 58 ASP HA H 4.587 . 1 429 45 58 ASP CB C 42.272 . 1 430 45 58 ASP HB3 H 2.879 . 1 431 45 58 ASP HB2 H 2.879 . 1 432 45 58 ASP C C 177.190 . 1 433 46 59 THR N N 115.170 . 1 434 46 59 THR H H 8.434 . 1 435 46 59 THR CA C 66.034 . 1 436 46 59 THR HA H 4.069 . 1 437 46 59 THR CB C 69.329 . 1 438 46 59 THR HB H 4.236 . 1 439 46 59 THR CG2 C 22.884 . 1 440 46 59 THR HG2 H 1.354 . 1 441 46 59 THR C C 175.171 . 1 442 47 60 ASP N N 117.178 . 1 443 47 60 ASP H H 8.355 . 1 444 47 60 ASP CA C 54.587 . 1 445 47 60 ASP HA H 4.746 . 1 446 47 60 ASP CB C 39.671 . 1 447 47 60 ASP HB3 H 2.823 . 2 448 47 60 ASP HB2 H 2.889 . 2 449 47 60 ASP C C 173.656 . 1 450 48 61 ASN N N 112.583 . 1 451 48 61 ASN H H 7.816 . 1 452 48 61 ASN CA C 54.153 . 1 453 48 61 ASN HA H 4.329 . 1 454 48 61 ASN CB C 44.354 . 1 455 48 61 ASN HB3 H 2.677 . 2 456 48 61 ASN HB2 H 3.602 . 2 457 48 61 ASN C C 172.385 . 1 458 49 62 PHE N N 116.153 . 1 459 49 62 PHE H H 6.902 . 1 460 49 62 PHE CA C 57.795 . 1 461 49 62 PHE HA H 5.111 . 1 462 49 62 PHE CB C 42.879 . 1 463 49 62 PHE HB3 H 2.526 . 2 464 49 62 PHE HB2 H 2.707 . 2 465 49 62 PHE CD1 C 133.120 . 1 466 49 62 PHE HD1 H 6.542 . 1 467 49 62 PHE CE1 C 130.530 . 1 468 49 62 PHE HE1 H 6.925 . 1 469 49 62 PHE CZ C 128.460 . 1 470 49 62 PHE HZ H 7.130 . 1 471 49 62 PHE CE2 C 130.530 . 1 472 49 62 PHE HE2 H 6.925 . 1 473 49 62 PHE CD2 C 133.120 . 1 474 49 62 PHE HD2 H 6.542 . 1 475 49 62 PHE C C 174.265 . 1 476 50 63 GLU N N 122.830 . 1 477 50 63 GLU H H 8.402 . 1 478 50 63 GLU CA C 56.148 . 1 479 50 63 GLU HA H 4.422 . 1 480 50 63 GLU CB C 32.386 . 1 481 50 63 GLU HB3 H 2.272 . 1 482 50 63 GLU HB2 H 2.272 . 1 483 50 63 GLU CG C 36.232 . 1 484 50 63 GLU HG2 H 2.310 . 2 485 50 63 GLU C C 174.996 . 1 486 51 64 GLN N N 123.243 . 1 487 51 64 GLN H H 9.440 . 1 488 51 64 GLN CA C 57.535 . 1 489 51 64 GLN HA H 3.903 . 1 490 51 64 GLN CB C 27.963 . 1 491 51 64 GLN HB3 H 2.002 . 2 492 51 64 GLN HB2 H 2.272 . 2 493 51 64 GLN CG C 35.159 . 1 494 51 64 GLN HG2 H 2.400 . 2 495 51 64 GLN C C 175.397 . 1 496 52 65 GLY N N 104.576 . 1 497 52 65 GLY H H 7.546 . 1 498 52 65 GLY CA C 46.348 . 1 499 52 65 GLY HA3 H 3.778 . 2 500 52 65 GLY HA2 H 4.069 . 2 501 52 65 GLY C C 173.290 . 1 502 53 66 LYS N N 120.258 . 1 503 53 66 LYS H H 7.561 . 1 504 53 66 LYS CA C 55.714 . 1 505 53 66 LYS HA H 4.768 . 1 506 53 66 LYS CB C 35.768 . 1 507 53 66 LYS HB3 H 1.974 . 2 508 53 66 LYS HB2 H 2.227 . 2 509 53 66 LYS CD C 25.620 . 1 510 53 66 LYS HD3 H 1.412 . 1 511 53 66 LYS HD2 H 1.412 . 1 512 53 66 LYS CE C 42.840 . 1 513 53 66 LYS C C 174.805 . 1 514 54 67 PHE N N 118.573 . 1 515 54 67 PHE H H 8.369 . 1 516 54 67 PHE CA C 58.227 . 1 517 54 67 PHE HA H 5.297 . 1 518 54 67 PHE CB C 43.121 . 1 519 54 67 PHE HB3 H 2.809 . 2 520 54 67 PHE HB2 H 3.027 . 2 521 54 67 PHE CD1 C 132.087 . 1 522 54 67 PHE HD1 H 7.307 . 1 523 54 67 PHE CE1 C 131.568 . 1 524 54 67 PHE HE1 H 7.220 . 1 525 54 67 PHE CZ C 128.975 . 1 526 54 67 PHE HZ H 6.755 . 1 527 54 67 PHE CE2 C 131.568 . 1 528 54 67 PHE HE2 H 7.220 . 1 529 54 67 PHE CD2 C 132.087 . 1 530 54 67 PHE HD2 H 7.307 . 1 531 54 67 PHE C C 176.302 . 1 532 55 68 PHE N N 113.068 . 1 533 55 68 PHE H H 8.071 . 1 534 55 68 PHE CA C 56.487 . 1 535 55 68 PHE HA H 5.304 . 1 536 55 68 PHE CB C 40.374 . 1 537 55 68 PHE HB3 H 2.238 . 2 538 55 68 PHE HB2 H 2.665 . 2 539 55 68 PHE CD1 C 132.605 . 1 540 55 68 PHE HD1 H 6.656 . 1 541 55 68 PHE CE1 C 131.050 . 1 542 55 68 PHE HE1 H 7.203 . 1 543 55 68 PHE CZ C 128.975 . 1 544 55 68 PHE HZ H 6.952 . 1 545 55 68 PHE CE2 C 131.050 . 1 546 55 68 PHE HE2 H 7.203 . 1 547 55 68 PHE CD2 C 132.605 . 1 548 55 68 PHE HD2 H 6.656 . 1 549 55 68 PHE C C 174.300 . 1 550 56 69 LEU N N 118.517 . 1 551 56 69 LEU H H 8.912 . 1 552 56 69 LEU CA C 56.304 . 1 553 56 69 LEU HA H 4.590 . 1 554 56 69 LEU CB C 44.402 . 1 555 56 69 LEU HB3 H 1.488 . 2 556 56 69 LEU HB2 H 1.780 . 2 557 56 69 LEU C C 176.198 . 1 558 57 70 ILE N N 121.647 . 1 559 57 70 ILE H H 8.990 . 1 560 57 70 ILE CA C 56.853 . 1 561 57 70 ILE HA H 5.410 . 1 562 57 70 ILE CB C 43.945 . 1 563 57 70 ILE HB H 2.028 . 1 564 57 70 ILE CG1 C 29.590 . 2 565 57 70 ILE HG13 H 1.748 . 1 566 57 70 ILE HG12 H 1.650 . 1 567 57 70 ILE CD1 C 14.980 . 1 568 57 70 ILE HD1 H 0.998 . 1 569 57 70 ILE CG2 C 18.355 . 1 570 57 70 ILE HG2 H 1.043 . 1 571 57 70 ILE C C 174.666 . 1 572 58 71 SER N N 123.087 . 1 573 58 71 SER H H 8.507 . 1 574 58 71 SER CA C 57.311 . 1 575 58 71 SER HA H 4.307 . 1 576 58 71 SER CB C 63.537 . 1 577 58 71 SER HB3 H 3.507 . 1 578 58 71 SER HB2 H 3.507 . 1 579 58 71 SER C C 176.668 . 1 580 59 72 ASP N N 127.191 . 1 581 59 72 ASP H H 8.120 . 1 582 59 72 ASP CA C 57.403 . 1 583 59 72 ASP HA H 4.397 . 1 584 59 72 ASP CB C 40.649 . 1 585 59 72 ASP HB3 H 2.730 . 2 586 59 72 ASP HB2 H 2.854 . 2 587 59 72 ASP C C 176.964 . 1 588 60 73 ASN N N 114.861 . 1 589 60 73 ASN H H 8.097 . 1 590 60 73 ASN CA C 53.191 . 1 591 60 73 ASN HA H 4.545 . 1 592 60 73 ASN CB C 37.719 . 1 593 60 73 ASN HB3 H 2.793 . 2 594 60 73 ASN HB2 H 3.246 . 2 595 60 73 ASN C C 175.861 . 1 596 61 74 ASN N N 113.325 . 1 597 61 74 ASN H H 8.447 . 1 598 61 74 ASN CA C 55.846 . 1 599 61 74 ASN HA H 4.310 . 1 600 61 74 ASN CB C 38.726 . 1 601 61 74 ASN HB3 H 2.932 . 2 602 61 74 ASN HB2 H 3.050 . 2 603 61 74 ASN C C 173.116 . 1 604 62 75 ARG N N 117.707 . 1 605 62 75 ARG H H 8.491 . 1 606 62 75 ARG CA C 58.227 . 1 607 62 75 ARG HA H 4.453 . 1 608 62 75 ARG CB C 33.416 . 1 609 62 75 ARG HB3 H 1.515 . 2 610 62 75 ARG HB2 H 1.627 . 2 611 62 75 ARG CG C 27.889 . 1 612 62 75 ARG HG3 H 1.393 . 2 613 62 75 ARG HG2 H 1.570 . 2 614 62 75 ARG CD C 43.915 . 1 615 62 75 ARG HD3 H 3.149 . 1 616 62 75 ARG HD2 H 3.149 . 1 617 62 75 ARG C C 175.937 . 1 618 63 76 ASP N N 119.122 . 1 619 63 76 ASP H H 7.904 . 1 620 63 76 ASP CA C 56.670 . 1 621 63 76 ASP HA H 4.702 . 1 622 63 76 ASP CB C 42.846 . 1 623 63 76 ASP HB3 H 2.637 . 2 624 63 76 ASP HB2 H 2.964 . 2 625 63 76 ASP C C 173.952 . 1 626 64 77 LYS N N 120.106 . 1 627 64 77 LYS H H 8.283 . 1 628 64 77 LYS CA C 55.663 . 1 629 64 77 LYS HA H 5.111 . 1 630 64 77 LYS CB C 37.170 . 1 631 64 77 LYS HB3 H 0.647 . 2 632 64 77 LYS HB2 H 1.041 . 2 633 64 77 LYS CG C 29.439 . 1 634 64 77 LYS HG3 H -0.160 . 2 635 64 77 LYS HG2 H 0.765 . 2 636 64 77 LYS CD C 25.982 . 1 637 64 77 LYS HD3 H 0.687 . 2 638 64 77 LYS HD2 H 1.134 . 2 639 64 77 LYS CE C 42.251 . 1 640 64 77 LYS HE3 H 2.340 . 2 641 64 77 LYS HE2 H 2.428 . 2 642 64 77 LYS C C 174.404 . 1 643 65 78 LEU N N 123.189 . 1 644 65 78 LEU H H 8.519 . 1 645 65 78 LEU CA C 53.374 . 1 646 65 78 LEU HA H 4.728 . 1 647 65 78 LEU CB C 44.952 . 1 648 65 78 LEU HB3 H 0.688 . 2 649 65 78 LEU HB2 H 1.532 . 2 650 65 78 LEU CG C 27.693 . 1 651 65 78 LEU HG H 1.223 . 1 652 65 78 LEU CD2 C 27.060 . 1 653 65 78 LEU HD2 H 0.439 . 2 654 65 78 LEU C C 175.675 . 1 655 66 79 TYR N N 128.194 . 1 656 66 79 TYR H H 9.631 . 1 657 66 79 TYR CA C 61.431 . 1 658 66 79 TYR HA H 4.844 . 1 659 66 79 TYR CB C 39.092 . 1 660 66 79 TYR HB3 H 3.050 . 2 661 66 79 TYR HB2 H 3.477 . 2 662 66 79 TYR CD1 C 133.640 . 1 663 66 79 TYR HD1 H 7.254 . 1 664 66 79 TYR CE1 C 117.565 . 1 665 66 79 TYR HE1 H 6.626 . 1 666 66 79 TYR CE2 C 117.565 . 1 667 66 79 TYR HE2 H 6.626 . 1 668 66 79 TYR CD2 C 133.640 . 1 669 66 79 TYR HD2 H 7.254 . 1 670 66 79 TYR C C 177.678 . 1 671 67 80 VAL N N 113.962 . 1 672 67 80 VAL H H 8.744 . 1 673 67 80 VAL CA C 60.058 . 1 674 67 80 VAL HA H 5.286 . 1 675 67 80 VAL CB C 37.078 . 1 676 67 80 VAL HB H 2.114 . 1 677 67 80 VAL CG2 C 17.246 . 2 678 67 80 VAL HG2 H 0.618 . 2 679 67 80 VAL CG1 C 23.340 . 2 680 67 80 VAL HG1 H 0.460 . 2 681 67 80 VAL C C 174.230 . 1 682 68 81 ASN N N 117.658 . 1 683 68 81 ASN H H 9.425 . 1 684 68 81 ASN CA C 52.550 . 1 685 68 81 ASN HA H 5.175 . 1 686 68 81 ASN CB C 43.121 . 1 687 68 81 ASN HB3 H 2.497 . 2 688 68 81 ASN HB2 H 2.576 . 2 689 68 81 ASN C C 173.708 . 1 690 69 82 ILE N N 117.949 . 1 691 69 82 ILE H H 8.055 . 1 692 69 82 ILE CA C 60.019 . 1 693 69 82 ILE HA H 4.972 . 1 694 69 82 ILE CB C 39.510 . 1 695 69 82 ILE HB H 0.677 . 1 696 69 82 ILE CG1 C 26.340 . 2 697 69 82 ILE HG13 H 0.086 . 1 698 69 82 ILE HG12 H 0.322 . 1 699 69 82 ILE CD1 C 12.210 . 1 700 69 82 ILE HD1 H -0.590 . 1 701 69 82 ILE CG2 C 18.262 . 1 702 69 82 ILE HG2 H -0.120 . 1 703 69 82 ILE C C 174.509 . 1 704 70 83 ARG N N 120.518 . 1 705 70 83 ARG H H 8.570 . 1 706 70 83 ARG CA C 59.474 . 1 707 70 83 ARG HA H 4.935 . 1 708 70 83 ARG CB C 33.331 . 1 709 70 83 ARG C C 173.168 . 1 710 71 84 PRO CA C 63.064 . 1 711 71 84 PRO HA H 4.823 . 1 712 71 84 PRO CB C 32.704 . 1 713 71 84 PRO HB3 H 2.400 . 2 714 71 84 PRO HB2 H 1.447 . 2 715 71 84 PRO CG C 30.542 . 1 716 71 84 PRO CD C 50.477 . 1 717 71 84 PRO HD3 H 3.074 . 2 718 71 84 PRO HD2 H 3.915 . 2 719 71 84 PRO C C 178.566 . 1 720 72 85 MET N N 121.129 . 1 721 72 85 MET H H 8.761 . 1 722 72 85 MET CA C 57.153 . 1 723 72 85 MET HA H 4.620 . 1 724 72 85 MET CB C 30.376 . 1 725 72 85 MET HB3 H 2.210 . 2 726 72 85 MET HB2 H 2.270 . 2 727 72 85 MET C C 176.163 . 1 728 73 86 ASP N N 118.051 . 1 729 73 86 ASP H H 8.085 . 1 730 73 86 ASP CA C 53.392 . 1 731 73 86 ASP HA H 4.836 . 1 732 73 86 ASP CB C 41.301 . 1 733 73 86 ASP HB3 H 2.888 . 2 734 73 86 ASP HB2 H 3.361 . 2 735 73 86 ASP C C 176.668 . 1 736 74 87 ASN N N 113.068 . 1 737 74 87 ASN H H 8.066 . 1 738 74 87 ASN CA C 55.297 . 1 739 74 87 ASN HA H 4.640 . 1 740 74 87 ASN CB C 38.177 . 1 741 74 87 ASN HB3 H 2.922 . 2 742 74 87 ASN HB2 H 3.141 . 2 743 74 87 ASN ND2 N 113.160 . 1 744 74 87 ASN HD21 H 7.629 . 2 745 74 87 ASN HD22 H 6.859 . 2 746 74 87 ASN C C 174.405 . 1 747 75 88 SER N N 112.963 . 1 748 75 88 SER H H 7.824 . 1 749 75 88 SER CA C 59.123 . 1 750 75 88 SER HA H 3.820 . 1 751 75 88 SER CB C 65.124 . 1 752 75 88 SER HB3 H 4.339 . 2 753 75 88 SER HB2 H 4.235 . 2 754 75 88 SER C C 173.830 . 1 755 76 89 ALA N N 122.926 . 1 756 76 89 ALA H H 8.151 . 1 757 76 89 ALA CA C 53.571 . 1 758 76 89 ALA HA H 4.657 . 1 759 76 89 ALA CB C 20.435 . 1 760 76 89 ALA HB H 1.327 . 1 761 76 89 ALA C C 176.494 . 1 762 77 90 TRP N N 126.914 . 1 763 77 90 TRP H H 8.361 . 1 764 77 90 TRP CA C 57.153 . 1 765 77 90 TRP HA H 4.720 . 1 766 77 90 TRP CB C 32.704 . 1 767 77 90 TRP HB3 H 1.663 . 2 768 77 90 TRP HB2 H 2.024 . 2 769 77 90 TRP CD1 C 126.450 . 3 770 77 90 TRP HD1 H 6.794 . 1 771 77 90 TRP NE1 N 128.059 . 1 772 77 90 TRP HE1 H 9.176 . 3 773 77 90 TRP CH2 C 120.275 . 1 774 77 90 TRP HH2 H 6.620 . 1 775 77 90 TRP CZ3 C 122.750 . 3 776 77 90 TRP HZ3 H 6.340 . 3 777 77 90 TRP C C 175.902 . 1 778 78 91 THR N N 120.144 . 1 779 78 91 THR H H 9.240 . 1 780 78 91 THR CA C 62.885 . 1 781 78 91 THR HA H 4.138 . 1 782 78 91 THR CB C 72.288 . 1 783 78 91 THR HB H 2.090 . 1 784 78 91 THR CG2 C 21.967 . 1 785 78 91 THR HG2 H 0.813 . 1 786 78 91 THR C C 171.253 . 1 787 79 92 THR N N 120.202 . 1 788 79 92 THR H H 8.204 . 1 789 79 92 THR CA C 62.706 . 1 790 79 92 THR HA H 5.255 . 1 791 79 92 THR CB C 70.318 . 1 792 79 92 THR HB H 4.116 . 1 793 79 92 THR CG2 C 23.216 . 1 794 79 92 THR HG2 H 1.256 . 1 795 79 92 THR C C 174.422 . 1 796 80 93 ASP N N 127.416 . 1 797 80 93 ASP H H 9.541 . 1 798 80 93 ASP CA C 54.108 . 1 799 80 93 ASP HA H 4.686 . 1 800 80 93 ASP CB C 43.899 . 1 801 80 93 ASP HB3 H 2.356 . 2 802 80 93 ASP HB2 H 2.706 . 2 803 80 93 ASP C C 176.389 . 1 804 81 94 ASN N N 124.384 . 1 805 81 94 ASN H H 9.299 . 1 806 81 94 ASN CA C 55.183 . 1 807 81 94 ASN HA H 4.079 . 1 808 81 94 ASN CB C 38.615 . 1 809 81 94 ASN HB3 H 2.615 . 2 810 81 94 ASN HB2 H 3.051 . 2 811 81 94 ASN C C 173.534 . 1 812 82 95 GLY N N 102.563 . 1 813 82 95 GLY H H 5.636 . 1 814 82 95 GLY CA C 45.600 . 1 815 82 95 GLY HA3 H 2.178 . 2 816 82 95 GLY HA2 H 3.155 . 2 817 82 95 GLY C C 170.975 . 1 818 83 96 VAL N N 119.218 . 1 819 83 96 VAL H H 7.428 . 1 820 83 96 VAL CA C 61.004 . 1 821 83 96 VAL HA H 4.643 . 1 822 83 96 VAL CB C 33.241 . 1 823 83 96 VAL HB H 2.240 . 1 824 83 96 VAL CG2 C 22.560 . 1 825 83 96 VAL HG2 H 0.856 . 2 826 83 96 VAL CG1 C 23.465 . 2 827 83 96 VAL HG1 H 1.114 . 2 828 83 96 VAL C C 173.099 . 1 829 84 97 PHE N N 132.085 . 1 830 84 97 PHE H H 9.483 . 1 831 84 97 PHE CA C 56.257 . 1 832 84 97 PHE HA H 5.619 . 1 833 84 97 PHE CB C 42.824 . 1 834 84 97 PHE HB3 H 2.687 . 2 835 84 97 PHE HB2 H 3.060 . 2 836 84 97 PHE CD1 C 132.087 . 1 837 84 97 PHE HD1 H 6.943 . 1 838 84 97 PHE CE1 C 130.012 . 1 839 84 97 PHE HE1 H 6.218 . 1 840 84 97 PHE CZ C 128.975 . 1 841 84 97 PHE HZ H 6.392 . 1 842 84 97 PHE CE2 C 130.012 . 1 843 84 97 PHE HE2 H 6.218 . 1 844 84 97 PHE CD2 C 132.087 . 1 845 84 97 PHE HD2 H 6.943 . 1 846 84 97 PHE C C 174.439 . 1 847 85 98 TYR N N 122.832 . 1 848 85 98 TYR H H 9.168 . 1 849 85 98 TYR CA C 55.272 . 1 850 85 98 TYR HA H 5.710 . 1 851 85 98 TYR CB C 43.361 . 1 852 85 98 TYR HB3 H 2.366 . 2 853 85 98 TYR HB2 H 2.770 . 2 854 85 98 TYR CD1 C 133.124 . 1 855 85 98 TYR HD1 H 6.018 . 1 856 85 98 TYR CE1 C 115.490 . 1 857 85 98 TYR HE1 H 5.690 . 1 858 85 98 TYR CE2 C 115.490 . 1 859 85 98 TYR HE2 H 5.690 . 1 860 85 98 TYR CD2 C 133.124 . 1 861 85 98 TYR HD2 H 6.018 . 1 862 85 98 TYR C C 171.601 . 1 863 86 99 LYS N N 126.274 . 1 864 86 99 LYS H H 8.504 . 1 865 86 99 LYS CA C 57.860 . 1 866 86 99 LYS HA H 2.677 . 1 867 86 99 LYS CB C 33.241 . 1 868 86 99 LYS HB3 H -0.741 . 2 869 86 99 LYS HB2 H 1.279 . 2 870 86 99 LYS CG C 28.350 . 1 871 86 99 LYS HG3 H -0.580 . 2 872 86 99 LYS HG2 H 0.980 . 2 873 86 99 LYS CD C 28.967 . 1 874 86 99 LYS HD3 H 0.269 . 2 875 86 99 LYS HD2 H 1.373 . 2 876 86 99 LYS CE C 43.390 . 1 877 86 99 LYS HE3 H 2.192 . 2 878 86 99 LYS HE2 H 2.682 . 2 879 86 99 LYS C C 177.399 . 1 880 87 100 ASN N N 122.820 . 1 881 87 100 ASN H H 7.965 . 1 882 87 100 ASN CA C 56.257 . 1 883 87 100 ASN HA H 3.965 . 1 884 87 100 ASN CB C 37.719 . 1 885 87 100 ASN HB3 H 2.324 . 2 886 87 100 ASN HB2 H 2.695 . 2 887 87 100 ASN ND2 N 106.994 . 1 888 87 100 ASN HD21 H 7.115 . 2 889 87 100 ASN HD22 H 6.302 . 2 890 87 100 ASN C C 174.648 . 1 891 88 101 ASP N N 116.078 . 1 892 88 101 ASP H H 7.279 . 1 893 88 101 ASP CA C 52.496 . 1 894 88 101 ASP HA H 4.947 . 1 895 88 101 ASP CB C 44.257 . 1 896 88 101 ASP HB3 H 2.238 . 2 897 88 101 ASP HB2 H 2.682 . 2 898 88 101 ASP C C 175.484 . 1 899 89 102 VAL N N 115.200 . 1 900 89 102 VAL H H 8.181 . 1 901 89 102 VAL CA C 61.810 . 1 902 89 102 VAL HA H 4.040 . 1 903 89 102 VAL CB C 33.689 . 1 904 89 102 VAL HB H 1.838 . 1 905 89 102 VAL CG2 C 19.547 . 2 906 89 102 VAL HG2 H 0.826 . 2 907 89 102 VAL CG1 C 22.407 . 2 908 89 102 VAL HG1 H 0.836 . 2 909 89 102 VAL C C 176.598 . 1 910 90 103 GLY N N 110.675 . 1 911 90 103 GLY H H 8.291 . 1 912 90 103 GLY CA C 45.600 . 1 913 90 103 GLY HA3 H 3.858 . 2 914 90 103 GLY HA2 H 4.724 . 2 915 90 103 GLY C C 174.213 . 1 916 91 104 SER N N 114.477 . 1 917 91 104 SER H H 8.232 . 1 918 91 104 SER CA C 59.481 . 1 919 91 104 SER HA H 4.038 . 1 920 91 104 SER CB C 63.422 . 1 921 91 104 SER HB3 H 3.841 . 1 922 91 104 SER HB2 H 3.841 . 1 923 91 104 SER C C 173.464 . 1 924 92 105 TRP N N 125.572 . 1 925 92 105 TRP H H 7.567 . 1 926 92 105 TRP CA C 60.266 . 1 927 92 105 TRP HA H 4.557 . 1 928 92 105 TRP CB C 31.988 . 1 929 92 105 TRP HB3 H 2.978 . 2 930 92 105 TRP HB2 H 3.155 . 2 931 92 105 TRP CD1 C 127.419 . 3 932 92 105 TRP HD1 H 7.547 . 1 933 92 105 TRP NE1 N 132.170 . 1 934 92 105 TRP HE1 H 11.200 . 3 935 92 105 TRP CZ2 C 114.453 . 3 936 92 105 TRP HZ2 H 7.641 . 3 937 92 105 TRP CH2 C 123.788 . 1 938 92 105 TRP HH2 H 6.790 . 1 939 92 105 TRP CZ3 C 121.714 . 3 940 92 105 TRP HZ3 H 6.708 . 3 941 92 105 TRP CE3 C 119.110 . 3 942 92 105 TRP HE3 H 7.340 . 3 943 92 105 TRP C C 173.168 . 1 944 93 106 GLY N N 112.239 . 1 945 93 106 GLY H H 6.822 . 1 946 93 106 GLY CA C 44.884 . 1 947 93 106 GLY HA3 H 3.451 . 2 948 93 106 GLY HA2 H 4.467 . 2 949 93 106 GLY C C 171.601 . 1 950 94 107 GLY N N 109.359 . 1 951 94 107 GLY H H 7.965 . 1 952 94 107 GLY CA C 45.958 . 1 953 94 107 GLY HA3 H 3.237 . 2 954 94 107 GLY HA2 H 3.648 . 2 955 94 107 GLY C C 171.619 . 1 956 95 108 THR N N 114.680 . 1 957 95 108 THR H H 8.462 . 1 958 95 108 THR CA C 60.377 . 1 959 95 108 THR HA H 5.179 . 1 960 95 108 THR CB C 72.288 . 1 961 95 108 THR HB H 3.755 . 1 962 95 108 THR CG2 C 23.962 . 1 963 95 108 THR HG2 H 1.056 . 1 964 95 108 THR C C 173.691 . 1 965 96 109 ILE N N 123.087 . 1 966 96 109 ILE H H 9.211 . 1 967 96 109 ILE CA C 58.586 . 1 968 96 109 ILE HA H 4.485 . 1 969 96 109 ILE CB C 38.794 . 1 970 96 109 ILE HB H 1.545 . 1 971 96 109 ILE CG1 C 27.320 . 2 972 96 109 ILE HG13 H 1.101 . 1 973 96 109 ILE HG12 H 1.197 . 1 974 96 109 ILE CD1 C 12.276 . 1 975 96 109 ILE HD1 H 0.107 . 1 976 96 109 ILE CG2 C 18.241 . 2 977 96 109 ILE HG2 H 0.278 . 1 978 97 110 GLY N N 113.191 . 1 979 97 110 GLY H H 9.257 . 1 980 97 110 GLY CA C 45.332 . 1 981 97 110 GLY HA3 H 3.373 . 2 982 97 110 GLY HA2 H 4.329 . 2 983 97 110 GLY C C 171.452 . 1 984 98 111 ILE N N 122.459 . 1 985 98 111 ILE H H 7.661 . 1 986 98 111 ILE CA C 60.318 . 1 987 98 111 ILE HA H 4.500 . 1 988 98 111 ILE CB C 38.973 . 1 989 98 111 ILE HB H 1.512 . 1 990 98 111 ILE CG1 C 27.468 . 2 991 98 111 ILE HG13 H 0.651 . 1 992 98 111 ILE HG12 H 1.361 . 1 993 98 111 ILE CD1 C 14.480 . 1 994 98 111 ILE HD1 H 0.445 . 1 995 98 111 ILE CG2 C 18.373 . 2 996 98 111 ILE HG2 H 0.544 . 1 997 98 111 ILE C C 175.763 . 1 998 99 112 TYR N N 126.492 . 1 999 99 112 TYR H H 8.990 . 1 1000 99 112 TYR CA C 56.974 . 1 1001 99 112 TYR HA H 5.046 . 1 1002 99 112 TYR CB C 42.913 . 1 1003 99 112 TYR HB3 H 2.532 . 1 1004 99 112 TYR HB2 H 2.532 . 1 1005 99 112 TYR CD1 C 133.643 . 1 1006 99 112 TYR HD1 H 6.804 . 1 1007 99 112 TYR CE1 C 117.565 . 1 1008 99 112 TYR HE1 H 6.612 . 1 1009 99 112 TYR CE2 C 117.565 . 1 1010 99 112 TYR HE2 H 6.612 . 1 1011 99 112 TYR CD2 C 133.643 . 1 1012 99 112 TYR HD2 H 6.804 . 1 1013 99 112 TYR C C 174.805 . 1 1014 100 113 VAL N N 123.801 . 1 1015 100 113 VAL H H 9.455 . 1 1016 100 113 VAL CA C 66.646 . 1 1017 100 113 VAL HA H 3.520 . 1 1018 100 113 VAL CB C 32.077 . 1 1019 100 113 VAL HB H 2.484 . 1 1020 100 113 VAL CG2 C 24.910 . 1 1021 100 113 VAL HG2 H 0.902 . 2 1022 100 113 VAL CG1 C 24.910 . 1 1023 100 113 VAL HG1 H 0.906 . 2 1024 100 113 VAL C C 176.267 . 1 1025 101 114 ASP N N 131.307 . 1 1026 101 114 ASP H H 8.555 . 1 1027 101 114 ASP CA C 53.213 . 1 1028 101 114 ASP HA H 4.919 . 1 1029 101 114 ASP CB C 41.660 . 1 1030 101 114 ASP HB3 H 2.227 . 2 1031 101 114 ASP HB2 H 2.639 . 2 1032 101 114 ASP C C 173.795 . 1 1033 102 115 GLY N N 113.325 . 1 1034 102 115 GLY H H 8.471 . 1 1035 102 115 GLY CA C 43.761 . 1 1036 102 115 GLY HA3 H 3.466 . 2 1037 102 115 GLY HA2 H 4.267 . 2 1038 102 115 GLY C C 173.012 . 1 1039 103 116 GLN N N 121.288 . 1 1040 103 116 GLN H H 8.623 . 1 1041 103 116 GLN CA C 59.002 . 1 1042 103 116 GLN HA H 4.049 . 1 1043 103 116 GLN CB C 28.853 . 1 1044 103 116 GLN HB3 H 2.129 . 2 1045 103 116 GLN HB2 H 2.207 . 2 1046 103 116 GLN CG C 34.285 . 1 1047 103 116 GLN C C 177.565 . 1 1048 104 117 GLN N N 131.307 . 1 1049 104 117 GLN H H 8.598 . 1 1050 104 117 GLN CA C 56.257 . 1 1051 104 117 GLN HA H 4.556 . 1 1052 104 117 GLN CB C 32.973 . 1 1053 104 117 GLN HB3 H 1.430 . 2 1054 104 117 GLN HB2 H 2.511 . 2 1055 104 117 GLN CG C 36.947 . 1 1056 104 117 GLN C C 176.929 . 1 1057 105 118 THR N N 111.087 . 1 1058 105 118 THR H H 7.702 . 1 1059 105 118 THR CA C 63.422 . 1 1060 105 118 THR HA H 4.503 . 1 1061 105 118 THR CB C 69.333 . 1 1062 105 118 THR HB H 4.380 . 1 1063 105 118 THR CG2 C 23.360 . 1 1064 105 118 THR HG2 H 1.130 . 1 1065 105 118 THR C C 175.223 . 1 1066 106 119 ASN N N 117.280 . 1 1067 106 119 ASN H H 8.278 . 1 1068 106 119 ASN CA C 52.944 . 1 1069 106 119 ASN HA H 4.848 . 1 1070 106 119 ASN CB C 38.704 . 1 1071 106 119 ASN HB3 H 2.813 . 2 1072 106 119 ASN HB2 H 2.989 . 2 1073 106 119 ASN ND2 N 113.160 . 1 1074 106 119 ASN HD21 H 7.542 . 2 1075 106 119 ASN HD22 H 6.890 . 2 1076 106 119 ASN C C 175.519 . 1 1077 107 120 THR N N 121.348 . 1 1078 107 120 THR H H 7.211 . 1 1079 107 120 THR CA C 63.064 . 1 1080 107 120 THR HA H 4.106 . 1 1081 107 120 THR CB C 71.482 . 1 1082 107 120 THR HB H 3.719 . 1 1083 107 120 THR CG2 C 21.611 . 1 1084 107 120 THR HG2 H 0.890 . 1 1085 107 120 THR C C 171.410 . 1 1086 109 122 PRO CA C 63.959 . 1 1087 109 122 PRO HA H 4.225 . 1 1088 109 122 PRO CB C 33.062 . 1 1089 109 122 PRO HB3 H 1.961 . 2 1090 109 122 PRO HB2 H 2.281 . 2 1091 109 122 PRO CG C 28.748 . 1 1092 109 122 PRO HG3 H 2.149 . 2 1093 109 122 PRO HG2 H 1.832 . 2 1094 109 122 PRO CD C 51.340 . 1 1095 109 122 PRO HD3 H 3.665 . 2 1096 109 122 PRO HD2 H 3.851 . 2 1097 109 122 PRO C C 176.128 . 1 1098 110 123 GLY N N 109.246 . 1 1099 110 123 GLY H H 8.697 . 1 1100 110 123 GLY CA C 45.242 . 1 1101 110 123 GLY HA3 H 3.905 . 2 1102 110 123 GLY HA2 H 4.289 . 2 1103 110 123 GLY C C 170.748 . 1 1104 111 124 ASN N N 118.828 . 1 1105 111 124 ASN H H 8.532 . 1 1106 111 124 ASN CA C 52.765 . 1 1107 111 124 ASN HA H 5.613 . 1 1108 111 124 ASN CB C 41.122 . 1 1109 111 124 ASN HB3 H 2.523 . 2 1110 111 124 ASN HB2 H 2.715 . 2 1111 111 124 ASN ND2 N 114.701 . 1 1112 111 124 ASN HD21 H 7.736 . 2 1113 111 124 ASN HD22 H 6.799 . 2 1114 111 124 ASN C C 173.308 . 1 1115 112 125 TYR N N 122.092 . 1 1116 112 125 TYR H H 9.465 . 1 1117 112 125 TYR CA C 57.463 . 1 1118 112 125 TYR HA H 4.951 . 1 1119 112 125 TYR CB C 42.287 . 1 1120 112 125 TYR HB3 H 2.612 . 2 1121 112 125 TYR HB2 H 2.729 . 2 1122 112 125 TYR CD1 C 133.120 . 1 1123 112 125 TYR HD1 H 6.770 . 1 1124 112 125 TYR CE1 C 117.560 . 1 1125 112 125 TYR HE1 H 6.330 . 1 1126 112 125 TYR CE2 C 117.560 . 1 1127 112 125 TYR HE2 H 6.330 . 1 1128 112 125 TYR CD2 C 133.120 . 1 1129 112 125 TYR HD2 H 6.770 . 1 1130 112 125 TYR C C 175.780 . 1 1131 113 126 THR N N 114.637 . 1 1132 113 126 THR H H 8.709 . 1 1133 113 126 THR CA C 61.989 . 1 1134 113 126 THR HA H 5.827 . 1 1135 113 126 THR CB C 73.273 . 1 1136 113 126 THR HB H 3.883 . 1 1137 113 126 THR CG2 C 22.472 . 1 1138 113 126 THR HG2 H 1.180 . 1 1139 113 126 THR C C 174.178 . 1 1140 114 127 LEU N N 125.913 . 1 1141 114 127 LEU H H 8.859 . 1 1142 114 127 LEU CA C 55.763 . 1 1143 114 127 LEU HA H 4.712 . 1 1144 114 127 LEU CB C 47.839 . 1 1145 114 127 LEU HB3 H 1.490 . 1 1146 114 127 LEU HB2 H 1.490 . 1 1147 114 127 LEU CG C 28.585 . 1 1148 114 127 LEU HG H 1.280 . 1 1149 114 127 LEU CD1 C 26.936 . 1 1150 114 127 LEU HD1 H 0.543 . 2 1151 114 127 LEU CD2 C 24.767 . 1 1152 114 127 LEU HD2 H 0.790 . 2 1153 114 127 LEU C C 173.865 . 1 1154 115 128 THR N N 124.762 . 1 1155 115 128 THR H H 8.003 . 1 1156 115 128 THR CA C 62.815 . 1 1157 115 128 THR HA H 5.037 . 1 1158 115 128 THR CB C 70.766 . 1 1159 115 128 THR HB H 3.872 . 1 1160 115 128 THR CG2 C 22.728 . 1 1161 115 128 THR HG2 H 1.157 . 1 1162 115 128 THR C C 172.820 . 1 1163 116 129 LEU N N 124.382 . 1 1164 116 129 LEU H H 8.679 . 1 1165 116 129 LEU CA C 53.314 . 1 1166 116 129 LEU HA H 4.983 . 1 1167 116 129 LEU CB C 47.570 . 1 1168 116 129 LEU HB3 H 1.010 . 2 1169 116 129 LEU HB2 H 1.757 . 2 1170 116 129 LEU CG C 25.931 . 1 1171 116 129 LEU HG H 0.520 . 1 1172 116 129 LEU CD2 C 23.367 . 1 1173 116 129 LEU HD2 H 0.489 . 2 1174 117 130 THR N N 119.976 . 1 1175 117 130 THR H H 9.043 . 1 1176 117 130 THR CA C 63.153 . 1 1177 117 130 THR HA H 4.954 . 1 1178 117 130 THR CB C 71.661 . 1 1179 117 130 THR HB H 3.926 . 1 1180 117 130 THR CG2 C 22.088 . 1 1181 117 130 THR HG2 H 1.438 . 1 1182 117 130 THR C C 174.603 . 1 1183 118 131 GLY N N 114.346 . 1 1184 118 131 GLY H H 9.065 . 1 1185 118 131 GLY CA C 45.779 . 1 1186 118 131 GLY HA3 H 4.203 . 2 1187 118 131 GLY HA2 H 4.684 . 2 1188 118 131 GLY C C 173.847 . 1 1189 119 132 GLY N N 112.112 . 1 1190 119 132 GLY H H 8.838 . 1 1191 119 132 GLY CA C 47.212 . 1 1192 119 132 GLY HA3 H 4.048 . 2 1193 119 132 GLY HA2 H 4.278 . 2 1194 119 132 GLY C C 182.622 . 1 1195 120 133 TYR N N 114.718 . 1 1196 120 133 TYR H H 7.654 . 1 1197 120 133 TYR CA C 55.362 . 1 1198 120 133 TYR HA H 5.740 . 1 1199 120 133 TYR CB C 41.839 . 1 1200 120 133 TYR HB3 H 2.793 . 2 1201 120 133 TYR HB2 H 3.007 . 2 1202 120 133 TYR CD1 C 133.124 . 1 1203 120 133 TYR HD1 H 6.626 . 1 1204 120 133 TYR CD2 C 133.124 . 1 1205 120 133 TYR HD2 H 6.626 . 1 1206 120 133 TYR C C 173.012 . 1 1207 121 134 TRP N N 122.513 . 1 1208 121 134 TRP H H 9.087 . 1 1209 121 134 TRP CA C 55.810 . 1 1210 121 134 TRP HA H 4.869 . 1 1211 121 134 TRP CB C 33.247 . 1 1212 121 134 TRP HB3 H 2.521 . 2 1213 121 134 TRP HB2 H 2.771 . 2 1214 121 134 TRP CD1 C 126.382 . 3 1215 121 134 TRP HD1 H 6.381 . 1 1216 121 134 TRP NE1 N 127.545 . 1 1217 121 134 TRP HE1 H 9.525 . 3 1218 121 134 TRP CZ2 C 114.453 . 3 1219 121 134 TRP HZ2 H 7.226 . 3 1220 121 134 TRP CH2 C 121.195 . 1 1221 121 134 TRP HH2 H 6.938 . 1 1222 121 134 TRP CZ3 C 124.307 . 3 1223 121 134 TRP HZ3 H 7.108 . 3 1224 121 134 TRP CE3 C 119.121 . 3 1225 121 134 TRP HE3 H 6.853 . 3 1226 121 134 TRP C C 174.422 . 1 1227 122 135 ALA N N 129.652 . 1 1228 122 135 ALA H H 7.672 . 1 1229 122 135 ALA CA C 51.690 . 1 1230 122 135 ALA HA H 4.387 . 1 1231 122 135 ALA CB C 21.904 . 1 1232 122 135 ALA HB H 1.250 . 1 1233 122 135 ALA C C 176.019 . 1 1234 123 136 LYS N N 120.567 . 1 1235 123 136 LYS H H 8.288 . 1 1236 123 136 LYS CA C 57.869 . 1 1237 123 136 LYS HA H 3.926 . 1 1238 123 136 LYS CB C 33.420 . 1 1239 123 136 LYS HB3 H 1.800 . 1 1240 123 136 LYS HB2 H 1.800 . 1 1241 123 136 LYS CE C 42.459 . 1 1242 123 136 LYS HE3 H 3.077 . 1 1243 123 136 LYS HE2 H 3.077 . 1 1244 123 136 LYS C C 176.676 . 1 1245 124 137 ASP N N 117.949 . 1 1246 124 137 ASP H H 8.087 . 1 1247 124 137 ASP CA C 54.927 . 1 1248 124 137 ASP HA H 4.442 . 1 1249 124 137 ASP CB C 41.033 . 1 1250 124 137 ASP HB3 H 2.248 . 2 1251 124 137 ASP HB2 H 2.640 . 2 1252 124 137 ASP C C 175.623 . 1 1253 125 138 ASN N N 117.626 . 1 1254 125 138 ASN H H 7.990 . 1 1255 125 138 ASN CA C 54.108 . 1 1256 125 138 ASN HA H 4.526 . 1 1257 125 138 ASN CB C 39.421 . 1 1258 125 138 ASN HB3 H 2.699 . 2 1259 125 138 ASN HB2 H 2.766 . 2 1260 125 138 ASN ND2 N 112.646 . 1 1261 125 138 ASN HD21 H 7.458 . 2 1262 125 138 ASN HD22 H 6.779 . 2 1263 125 138 ASN C C 175.139 . 1 1264 126 139 LYS N N 120.626 . 1 1265 126 139 LYS H H 8.346 . 1 1266 126 139 LYS CA C 58.138 . 1 1267 126 139 LYS HA H 4.025 . 1 1268 126 139 LYS CB C 32.525 . 1 1269 126 139 LYS HB3 H 1.751 . 2 1270 126 139 LYS HB2 H 1.795 . 2 1271 126 139 LYS CG C 25.625 . 1 1272 126 139 LYS HG3 H 1.382 . 1 1273 126 139 LYS HG2 H 1.382 . 1 1274 126 139 LYS CD C 30.273 . 1 1275 126 139 LYS HD3 H 1.647 . 1 1276 126 139 LYS HD2 H 1.647 . 1 1277 126 139 LYS CE C 42.503 . 1 1278 126 139 LYS HE3 H 2.975 . 2 1279 126 139 LYS HE2 H 3.070 . 2 1280 126 139 LYS C C 176.590 . 1 1281 127 140 GLN N N 118.363 . 1 1282 127 140 GLN H H 7.951 . 1 1283 127 140 GLN CA C 57.063 . 1 1284 127 140 GLN HA H 4.081 . 1 1285 127 140 GLN CB C 29.659 . 1 1286 127 140 GLN HB3 H 1.919 . 1 1287 127 140 GLN HB2 H 1.919 . 1 1288 127 140 GLN CG C 34.800 . 1 1289 127 140 GLN HG3 H 2.230 . 1 1290 127 140 GLN HG2 H 2.230 . 1 1291 127 140 GLN C C 176.331 . 1 1292 128 141 GLY N N 108.743 . 1 1293 128 141 GLY H H 7.370 . 1 1294 128 141 GLY CA C 45.600 . 1 1295 128 141 GLY HA3 H 2.364 . 2 1296 128 141 GLY HA2 H 3.314 . 2 1297 128 141 GLY C C 173.567 . 1 1298 129 142 PHE N N 124.767 . 1 1299 129 142 PHE H H 8.381 . 1 1300 129 142 PHE CA C 58.765 . 1 1301 129 142 PHE HA H 4.701 . 1 1302 129 142 PHE CB C 42.018 . 1 1303 129 142 PHE HB3 H 2.978 . 2 1304 129 142 PHE HB2 H 3.147 . 2 1305 129 142 PHE C C 174.586 . 1 1306 130 143 THR N N 126.792 . 1 1307 130 143 THR H H 8.020 . 1 1308 130 143 THR CA C 59.605 . 1 1309 130 143 THR CB C 71.518 . 1 1310 130 143 THR C C 170.026 . 1 1311 131 144 PRO CA C 63.332 . 1 1312 131 144 PRO HA H 4.000 . 1 1313 131 144 PRO CB C 31.808 . 1 1314 131 144 PRO HB3 H 2.003 . 2 1315 131 144 PRO HB2 H 2.238 . 2 1316 131 144 PRO CG C 28.458 . 1 1317 131 144 PRO CD C 51.087 . 1 1318 131 144 PRO HD3 H 3.657 . 2 1319 131 144 PRO HD2 H 3.839 . 2 1320 131 144 PRO C C 176.401 . 1 1321 132 145 SER N N 120.102 . 1 1322 132 145 SER H H 9.023 . 1 1323 132 145 SER CA C 58.855 . 1 1324 132 145 SER HA H 4.444 . 1 1325 132 145 SER CB C 61.989 . 1 1326 132 145 SER HB3 H 3.694 . 2 1327 132 145 SER HB2 H 3.969 . 2 1328 132 145 SER C C 174.776 . 1 1329 133 146 GLY N N 115.080 . 1 1330 133 146 GLY H H 8.377 . 1 1331 133 146 GLY CA C 46.048 . 1 1332 133 146 GLY HA3 H 3.792 . 2 1333 133 146 GLY HA2 H 5.235 . 2 1334 133 146 GLY C C 173.256 . 1 1335 134 147 THR N N 111.387 . 1 1336 134 147 THR H H 8.379 . 1 1337 134 147 THR CA C 60.108 . 1 1338 134 147 THR HA H 5.037 . 1 1339 134 147 THR CB C 72.288 . 1 1340 134 147 THR HB H 4.737 . 1 1341 134 147 THR CG2 C 23.241 . 1 1342 134 147 THR HG2 H 1.258 . 1 1343 134 147 THR C C 173.152 . 1 1344 135 148 THR N N 115.644 . 1 1345 135 148 THR H H 8.480 . 1 1346 135 148 THR CA C 62.616 . 1 1347 135 148 THR HA H 5.297 . 1 1348 135 148 THR CB C 71.840 . 1 1349 135 148 THR HB H 3.894 . 1 1350 135 148 THR CG2 C 23.092 . 1 1351 135 148 THR HG2 H 1.093 . 1 1352 135 148 THR C C 174.137 . 1 1353 136 149 GLY N N 116.916 . 1 1354 136 149 GLY H H 9.394 . 1 1355 136 149 GLY CA C 45.063 . 1 1356 136 149 GLY HA3 H 3.452 . 2 1357 136 149 GLY HA2 H 4.538 . 2 1358 136 149 GLY C C 173.141 . 1 1359 137 150 THR N N 121.148 . 1 1360 137 150 THR H H 9.406 . 1 1361 137 150 THR CA C 63.153 . 1 1362 137 150 THR HA H 4.928 . 1 1363 137 150 THR CB C 71.034 . 1 1364 137 150 THR HB H 3.790 . 1 1365 137 150 THR CG2 C 22.345 . 1 1366 137 150 THR HG2 H 1.085 . 1 1367 137 150 THR C C 174.983 . 1 1368 138 151 THR N N 128.885 . 1 1369 138 151 THR H H 9.531 . 1 1370 138 151 THR CA C 63.064 . 1 1371 138 151 THR HA H 5.280 . 1 1372 138 151 THR CB C 70.065 . 1 1373 138 151 THR HB H 3.979 . 1 1374 138 151 THR CG2 C 20.977 . 1 1375 138 151 THR HG2 H 0.762 . 1 1376 138 151 THR C C 172.738 . 1 1377 139 152 LYS N N 128.064 . 1 1378 139 152 LYS H H 9.167 . 1 1379 139 152 LYS CA C 55.451 . 1 1380 139 152 LYS HA H 4.960 . 1 1381 139 152 LYS CB C 35.212 . 1 1382 139 152 LYS HB3 H 1.634 . 2 1383 139 152 LYS HB2 H 1.882 . 2 1384 139 152 LYS CG C 26.201 . 1 1385 139 152 LYS HG3 H 1.335 . 2 1386 139 152 LYS HG2 H 1.278 . 2 1387 139 152 LYS CD C 30.181 . 1 1388 139 152 LYS HD2 H 1.615 . 2 1389 139 152 LYS CE C 43.095 . 1 1390 139 152 LYS HE2 H 2.840 . 2 1391 139 152 LYS C C 173.688 . 1 1392 140 153 LEU N N 127.925 . 1 1393 140 153 LEU H H 9.267 . 1 1394 140 153 LEU CA C 52.765 . 1 1395 140 153 LEU HA H 5.410 . 1 1396 140 153 LEU CB C 46.048 . 1 1397 140 153 LEU HB3 H 0.777 . 2 1398 140 153 LEU HB2 H 1.704 . 2 1399 140 153 LEU CG C 28.876 . 1 1400 140 153 LEU HG H 0.382 . 1 1401 140 153 LEU CD1 C 28.876 . 1 1402 140 153 LEU HD1 H 0.650 . 1 1403 140 153 LEU CD2 C 24.580 . 1 1404 140 153 LEU HD2 H 0.650 . 1 1405 140 153 LEU C C 175.726 . 1 1406 141 154 THR N N 125.448 . 1 1407 141 154 THR H H 8.885 . 1 1408 141 154 THR CA C 62.885 . 1 1409 141 154 THR HA H 5.149 . 1 1410 141 154 THR CB C 70.945 . 1 1411 141 154 THR HB H 3.937 . 1 1412 141 154 THR CG2 C 22.470 . 1 1413 141 154 THR HG2 H 1.201 . 1 1414 141 154 THR C C 173.446 . 1 1415 142 155 VAL N N 129.037 . 1 1416 142 155 VAL H H 9.421 . 1 1417 142 155 VAL CA C 62.137 . 1 1418 142 155 VAL HA H 5.157 . 1 1419 142 155 VAL CB C 34.192 . 1 1420 142 155 VAL HB H 2.160 . 1 1421 142 155 VAL CG2 C 23.060 . 1 1422 142 155 VAL CG1 C 23.480 . 2 1423 142 155 VAL C C 176.469 . 1 1424 143 156 THR N N 125.690 . 1 1425 143 156 THR H H 8.333 . 1 1426 143 156 THR CA C 63.064 . 1 1427 143 156 THR CB C 71.393 . 1 stop_ save_