data_5275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The rhesus rotavirus sialic acid binding domain without ligand ; _BMRB_accession_number 5275 _BMRB_flat_file_name bmr5275.str _Entry_type original _Submission_date 2002-02-06 _Accession_date 2002-02-06 _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 Dormitzer P. R. . 2 Sun Z.-Y. J. . 3 Wagner G. . . 4 Harrison S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 856 "13C chemical shifts" 573 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-03-22 original author . stop_ _Original_release_date 2002-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The rhesus rotavirus VP4 sialic acid binding domain has a galectin fold with a novel carbohydrate binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11867517 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dormitzer P. R. . 2 Sun Z.-Y. J. . 3 Wagner G. . . 4 Harrison S. C. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 21 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 885 _Page_last 897 _Year 2002 _Details . loop_ _Keyword rotavirus VP4 VP8* 'spike protein' 'outer capsid' 'sialic acid' hemagglutinin 'cell attachment' 'neutralization antigen' lectin 'galectin fold' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Dormitzer PR, Greenberg HB, Harrison SC. Proteolysis of monomeric recombinant rotavirus VP4 yields an oligomeric VP5* core. J Virol. 2001 Aug;75(16):7339-50. ; _Citation_title 'Proteolysis of monomeric recombinant rotavirus VP4 yields an oligomeric VP5* core.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11462006 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dormitzer 'P. R.' R. . 2 Greenberg 'H. B.' B. . 3 Harrison 'S. C.' C. . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume 75 _Journal_issue 16 _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 7339 _Page_last 7350 _Year 2001 _Details ; Rotavirus particles are activated for cell entry by trypsin cleavage of the outer capsid spike protein, VP4, into a hemagglutinin, VP8*, and a membrane penetration protein, VP5*. We have purified rhesus rotavirus VP4, expressed in baculovirus-infected insect cells. Purified VP4 is a soluble, elongated monomer, as determined by analytical ultracentrifugation. Trypsin cleaves purified VP4 at a number of sites that are protected on the virion and yields a heterogeneous group of protease-resistant cores of VP5*. The most abundant tryptic VP5* core is trimmed past the N terminus associated with activation for virus entry into cells. Sequential digestion of purified VP4 with chymotrypsin and trypsin generates homogeneous VP8* and VP5* cores (VP8CT and VP5CT, respectively), which have the authentic trypsin cleavages in the activation region. VP8CT is a soluble monomer composed primarily of beta-sheets. VP5CT forms sodium dodecyl sulfate-resistant dimers. These results suggest that trypsinization of rotavirus particles triggers a rearrangement in the VP5* region of VP4 to yield the dimeric spikes observed in icosahedral image reconstructions from electron cryomicroscopy of trypsinized rotavirus virions. The solubility of VP5CT and of trypsinized rotavirus particles suggests that the trypsin-triggered conformational change primes VP4 for a subsequent rearrangement that accomplishes membrane penetration. The domains of VP4 defined by protease analysis contain all mapped neutralizing epitopes, sialic acid binding residues, the heptad repeat region, and the membrane permeabilization region. This biochemical analysis of VP4 provides sequence-specific structural information that complements electron cryomicroscopy data and defines targets and strategies for atomic-resolution structural studies. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Guntert,P., Dotsch,V., Wider,G. and Wuthrich,K. Processing of multi-dimensional NMR data with the new software PROSA. J. Biomol. NMR, 2, 619-629 (1992). ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ save_ref_3 _Saveframe_category citation _Citation_full ; Bartels,C., Xia,T.-H., Billeter,M., Guntert,P. and Wuthrich,K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomol. NMR, 5, 1-10 (1995). ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; Guntert P, Mumenthaler C, Wuthrich K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. J Mol Biol. 1997 Oct 17;273(1):283-98. ; _Citation_title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9367762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guntert P. . . 2 Mumenthaler C. . . 3 Wuthrich K. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 273 _Journal_issue 1 _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 283 _Page_last 298 _Year 1997 _Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; save_ save_ref_5 _Saveframe_category citation _Citation_full ; Cornilescu G, Delaglio F, Bax A. Protein backbone angle restraints from searching a database for chemical shift and sequence homology. J Biomol NMR. 1999 Mar;13(3):289-302. ; _Citation_title 'Protein backbone angle restraints from searching a database for chemical shift and sequence homology.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10212987 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu G. . . 2 Delaglio F. . . 3 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 13 _Journal_issue 3 _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 289 _Page_last 302 _Year 1999 _Details ; Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local conformation, and homologous proteins show quite similar patterns of secondary chemical shifts. The inverse of this relation is used to search a database for triplets of adjacent residues with secondary chemical shifts and sequence similarity which provide the best match to the query triplet of interest. The database contains 13C alpha, 13C beta, 13C', 1H alpha and 15N chemical shifts for 20 proteins for which a high resolution X-ray structure is available. The computer program TALOS was developed to search this database for strings of residues with chemical shift and residue type homology. The relative importance of the weighting factors attached to the secondary chemical shifts of the five types of resonances relative to that of sequence similarity was optimized empirically. TALOS yields the 10 triplets which have the closest similarity in secondary chemical shift and amino acid sequence to those of the query sequence. If the central residues in these 10 triplets exhibit similar phi and psi backbone angles, their averages can reliably be used as angular restraints for the protein whose structure is being studied. Tests carried out for proteins of known structure indicate that the root-mean-square difference (rmsd) between the output of TALOS and the X-ray derived backbone angles is about 15 degrees. Approximately 3% of the predictions made by TALOS are found to be in error. ; save_ save_ref_6 _Saveframe_category citation _Citation_full ; Brunger AT, Adams PD, Clore GM, DeLano WL, Gros P, Grosse-Kunstleve RW, Jiang JS, Kuszewski J, Nilges M, Pannu NS, Read RJ, Rice LM, Simonson T, Warren GL. Crystallography and NMR system: A new software suite for macromolecular structure Determination. Acta Crystallogr D Biol Crystallogr. 1998 Sep;1(54): 905-21. ; _Citation_title 'Crystallography & NMR system: A new software suite for macromolecular structure determination.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9757107 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger 'A. T.' T. . 2 Adams 'P. D.' D. . 3 Clore 'G. M.' M. . 4 DeLano 'W. L.' L. . 5 Gros P. . . 6 Grosse-Kunstleve 'R. W.' W. . 7 Jiang 'J. S.' S. . 8 Kuszewski J. . . 9 Nilges M. . . 10 Pannu 'N. S.' S. . 11 Read 'R. J.' J. . 12 Rice 'L. M.' M. . 13 Simonson T. . . 14 Warren 'G. L.' L. . stop_ _Journal_abbreviation 'Acta Crystallogr. D Biol. Crystallogr.' _Journal_name_full 'Acta crystallographica. Section D, Biological crystallography' _Journal_volume 54 _Journal_issue 'Pt 5' _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 905 _Page_last 921 _Year 1998 _Details ; A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contrast to existing structure-determination programs, the architecture of CNS is highly flexible, allowing for extension to other structure-determination methods, such as electron microscopy and solid-state NMR spectroscopy. CNS has a hierarchical structure: a high-level hypertext markup language (HTML) user interface, task-oriented user input files, module files, a symbolic structure-determination language (CNS language), and low-level source code. Each layer is accessible to the user. The novice user may just use the HTML interface, while the more advanced user may use any of the other layers. The source code will be distributed, thus source-code modification is possible. The CNS language is sufficiently powerful and flexible that many new algorithms can be easily implemented in the CNS language without changes to the source code. The CNS language allows the user to perform operations on data structures, such as structure factors, electron-density maps, and atomic properties. The power of the CNS language has been demonstrated by the implementation of a comprehensive set of crystallographic procedures for phasing, density modification and refinement. User-friendly task-oriented input files are available for nearly all aspects of macromolecular structure determination by X-ray crystallography and solution NMR. ; save_ ################################## # Molecular system description # ################################## save_system_VP8_core _Saveframe_category molecular_system _Mol_system_name 'sialic acid binding domain of rhesus rotavirus VP4' _Abbreviation_common 'VP8* core' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sialic acid binding domain of rhesus rotavirus VP4' $RRV_VP4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'sialic acid binding protein' 'viral cell-attachment protein' lectin stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RRV_VP4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rotavirus VP4' _Abbreviation_common 'RRV VP4' _Molecular_mass 20876 _Mol_thiol_state 'all free' _Details ; The fragment studied by NMR is an E. coli-expressed fragment equivalent to a chymotrypsin and trypsin-resistant core of full length rhesus rotavirus VP4. ; ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; APVNWGPGETNDSTTVEPVL DGPYQPTTFNPPVDYWMLLA PTAAGVVVEGTNNTDRWLAT ILVEPNVTSETRSYTLFGTQ EQITIANASQTQWKFIDVVK TTQNGSYSQYGPLQSTPKLY AVMKHNGKIYTYNGETPNVT TKYYSTTNYDSVNMTAFCDF YIIPREEESTCTEYINNGLP PIQNTR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 46 ALA 2 47 PRO 3 48 VAL 4 49 ASN 5 50 TRP 6 51 GLY 7 52 PRO 8 53 GLY 9 54 GLU 10 55 THR 11 56 ASN 12 57 ASP 13 58 SER 14 59 THR 15 60 THR 16 61 VAL 17 62 GLU 18 63 PRO 19 64 VAL 20 65 LEU 21 66 ASP 22 67 GLY 23 68 PRO 24 69 TYR 25 70 GLN 26 71 PRO 27 72 THR 28 73 THR 29 74 PHE 30 75 ASN 31 76 PRO 32 77 PRO 33 78 VAL 34 79 ASP 35 80 TYR 36 81 TRP 37 82 MET 38 83 LEU 39 84 LEU 40 85 ALA 41 86 PRO 42 87 THR 43 88 ALA 44 89 ALA 45 90 GLY 46 91 VAL 47 92 VAL 48 93 VAL 49 94 GLU 50 95 GLY 51 96 THR 52 97 ASN 53 98 ASN 54 99 THR 55 100 ASP 56 101 ARG 57 102 TRP 58 103 LEU 59 104 ALA 60 105 THR 61 106 ILE 62 107 LEU 63 108 VAL 64 109 GLU 65 110 PRO 66 111 ASN 67 112 VAL 68 113 THR 69 114 SER 70 115 GLU 71 116 THR 72 117 ARG 73 118 SER 74 119 TYR 75 120 THR 76 121 LEU 77 122 PHE 78 123 GLY 79 124 THR 80 125 GLN 81 126 GLU 82 127 GLN 83 128 ILE 84 129 THR 85 130 ILE 86 131 ALA 87 132 ASN 88 133 ALA 89 134 SER 90 135 GLN 91 136 THR 92 137 GLN 93 138 TRP 94 139 LYS 95 140 PHE 96 141 ILE 97 142 ASP 98 143 VAL 99 144 VAL 100 145 LYS 101 146 THR 102 147 THR 103 148 GLN 104 149 ASN 105 150 GLY 106 151 SER 107 152 TYR 108 153 SER 109 154 GLN 110 155 TYR 111 156 GLY 112 157 PRO 113 158 LEU 114 159 GLN 115 160 SER 116 161 THR 117 162 PRO 118 163 LYS 119 164 LEU 120 165 TYR 121 166 ALA 122 167 VAL 123 168 MET 124 169 LYS 125 170 HIS 126 171 ASN 127 172 GLY 128 173 LYS 129 174 ILE 130 175 TYR 131 176 THR 132 177 TYR 133 178 ASN 134 179 GLY 135 180 GLU 136 181 THR 137 182 PRO 138 183 ASN 139 184 VAL 140 185 THR 141 186 THR 142 187 LYS 143 188 TYR 144 189 TYR 145 190 SER 146 191 THR 147 192 THR 148 193 ASN 149 194 TYR 150 195 ASP 151 196 SER 152 197 VAL 153 198 ASN 154 199 MET 155 200 THR 156 201 ALA 157 202 PHE 158 203 CYS 159 204 ASP 160 205 PHE 161 206 TYR 162 207 ILE 163 208 ILE 164 209 PRO 165 210 ARG 166 211 GLU 167 212 GLU 168 213 GLU 169 214 SER 170 215 THR 171 216 CYS 172 217 THR 173 218 GLU 174 219 TYR 175 220 ILE 176 221 ASN 177 222 ASN 178 223 GLY 179 224 LEU 180 225 PRO 181 226 PRO 182 227 ILE 183 228 GLN 184 229 ASN 185 230 THR 186 231 ARG 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 PDB 1KQR "Crystal Structure Of The Rhesus Rotavirus Vp4 Sialic Acid Binding Domain In Complex With 2-o-methyl-alpha-d-n-acetyl Neuraminic" 87.63 179 100.00 100.00 1.21e-113 PDB 1KRI "Nmr Solution Structures Of The Rhesus Rotavirus Vp4 Sialic Acid Binding Domain Without Ligand" 100.00 186 100.00 100.00 5.88e-132 PDB 2P3I "Crystal Structure Of Rhesus Rotavirus Vp8 At 295k" 86.56 161 100.00 100.00 1.06e-112 PDB 2P3J "Crystal Structure Of The Arg101ala Mutant Protein Of Rhesus Rotavirus Vp8" 86.56 161 99.38 99.38 1.22e-111 PDB 2P3K "Crystal Structure Of Rhesus Rotavirus Vp8* At 100k" 86.56 161 100.00 100.00 1.06e-112 PDB 3IYU "Atomic Model Of An Infectious Rotavirus Particle" 100.00 776 100.00 100.00 4.51e-129 PDB 3TB0 "Crystal Structure Of Rhesus Rotavirus Vp8 In Complex With N- Glycolylneuraminic Acid" 86.56 161 100.00 100.00 1.06e-112 GB AAA47345 "outer capsid protein VP3 [Rhesus rotavirus]" 100.00 776 98.92 99.46 4.08e-127 GB AAK52093 "VP4 [Rhesus rotavirus]" 100.00 776 100.00 100.00 4.51e-129 GB AAQ22730 "VP8* subunit of VP4 [Buffalo rotavirus A 10733]" 100.00 293 97.31 98.39 3.03e-129 GB ACC94315 "spike protein [Rotavirus A]" 100.00 776 98.92 100.00 4.78e-128 GB AEK32854 "VP4 [Rotavirus A]" 100.00 776 100.00 100.00 4.51e-129 SP P12473 "RecName: Full=Outer capsid protein VP4; AltName: Full=Hemagglutinin; Contains: RecName: Full=Outer capsid protein VP8*; Contain" 100.00 776 99.46 100.00 1.80e-128 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RRV_VP4 'rhesus rotavirus' 10969 Viruses . Rhesus rotavirus 'gene segment 4' 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 _Details $RRV_VP4 'recombinant technology' 'E. coli' Escherichia coli 'BL 21' plasmid pGEX-VP8(46-231) ; The studied molecule was expressed as a fusion protein with glutathione-S-transferase, from which it was cleaved by digestion with trypsin. ; 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 $RRV_VP4 1 mM [U-15N] NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM '[U-15N; U-13C; U-2H]' NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM [U-15N]-Ile NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM [U-15N]-Leu NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM [U-15N]-Phe NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM [U-15N]-Tyr NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM [U-15N]-Val NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM '[U-15N; U-13C]' NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM [U-13C] NaPO4 20 mM . NaCl 10 mM . 'Na azide' 0.02 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Saveframe_category software _Name PROSA _Version 3.7 loop_ _Task processing stop_ _Details . _Citation_label $ref_2 save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details . _Citation_label $ref_3 save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'data analysis' stop_ _Details . _Citation_label $ref_4 save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Task 'data analysis' stop_ _Details . _Citation_label $ref_5 save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details . _Citation_label $ref_6 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HCCCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_3D_15N-separated_TOCHSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCHSQC' _Sample_label . save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_2D_D2O-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D D2O-TOCSY' _Sample_label . save_ save_3D_13C-separated_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOEHSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOEHSQC' _Sample_label . save_ save_2D_D2O-NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D D2O-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCHSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D D2O-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOEHSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D D2O-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 298 1 K 'ionic strength' 0.030 . M pressure 1 . atm 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 H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'sialic acid binding domain of rhesus rotavirus VP4' _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 . 20 LEU N N 123.347 0.000 1 2 . 20 LEU H H 8.012 0.000 1 3 . 20 LEU CA C 54.079 0.000 1 4 . 20 LEU HA H 4.641 0.000 1 5 . 20 LEU CB C 43.133 0.000 1 6 . 20 LEU HB2 H 1.523 0.000 2 7 . 20 LEU HB3 H 1.722 0.000 2 8 . 20 LEU CG C 26.944 0.000 1 9 . 20 LEU HG H 1.476 0.000 1 10 . 20 LEU HD1 H 0.607 0.000 1 11 . 20 LEU HD2 H 0.522 0.000 1 12 . 20 LEU CD1 C 24.187 0.000 1 13 . 20 LEU CD2 C 24.531 0.000 1 14 . 20 LEU C C 175.445 0.000 1 15 . 21 ASP N N 126.414 0.000 1 16 . 21 ASP H H 8.896 0.000 1 17 . 21 ASP CA C 53.424 0.000 1 18 . 21 ASP HA H 5.007 0.000 1 19 . 21 ASP CB C 41.394 0.000 1 20 . 21 ASP HB2 H 3.685 0.000 2 21 . 21 ASP HB3 H 2.834 0.000 2 22 . 21 ASP C C 174.711 0.000 1 23 . 22 GLY N N 112.028 0.000 1 24 . 22 GLY H H 7.863 0.000 1 25 . 22 GLY CA C 44.362 0.000 1 26 . 22 GLY HA2 H 4.347 0.000 2 27 . 22 GLY HA3 H 2.632 0.000 2 28 . 23 PRO CA C 60.988 0.000 1 29 . 23 PRO HA H 3.392 0.000 1 30 . 23 PRO CB C 33.662 0.000 1 31 . 23 PRO HB2 H 1.612 0.000 2 32 . 23 PRO HB3 H 1.481 0.000 2 33 . 23 PRO C C 175.372 0.000 1 34 . 24 TYR N N 123.930 0.000 1 35 . 24 TYR H H 9.257 0.000 1 36 . 24 TYR CA C 56.651 0.000 1 37 . 24 TYR HA H 4.098 0.000 1 38 . 24 TYR CB C 38.916 0.000 1 39 . 24 TYR HB2 H 2.168 0.000 2 40 . 24 TYR HB3 H 0.466 0.000 2 41 . 24 TYR HE1 H 6.625 0.000 1 42 . 24 TYR HE2 H 6.625 0.000 1 43 . 24 TYR HD1 H 6.783 0.000 1 44 . 24 TYR HD2 H 6.783 0.000 1 45 . 24 TYR C C 174.205 0.000 1 46 . 25 GLN N N 118.252 0.000 1 47 . 25 GLN H H 7.672 0.000 1 48 . 25 GLN CA C 53.950 0.000 1 49 . 25 GLN HA H 4.610 0.000 1 50 . 25 GLN CB C 27.906 0.000 1 51 . 25 GLN HB2 H 1.884 0.000 2 52 . 25 GLN HB3 H 2.128 0.000 2 53 . 25 GLN CG C 34.176 0.000 1 54 . 25 GLN HG2 H 2.444 0.000 1 55 . 25 GLN HG3 H 2.444 0.000 1 56 . 25 GLN NE2 N 113.354 0.000 1 57 . 25 GLN HE21 H 6.761 0.000 2 58 . 25 GLN HE22 H 7.668 0.000 2 59 . 25 GLN C C 173.390 0.000 1 60 . 26 PRO CA C 64.515 0.000 1 61 . 26 PRO HA H 4.058 0.000 1 62 . 26 PRO CB C 32.113 0.000 1 63 . 26 PRO HB2 H 2.389 0.000 2 64 . 26 PRO HG2 H 2.103 0.000 2 65 . 26 PRO HG3 H 1.885 0.000 2 66 . 26 PRO HD2 H 3.586 0.000 2 67 . 26 PRO C C 176.115 0.000 1 68 . 27 THR N N 115.531 0.000 1 69 . 27 THR H H 7.424 0.000 1 70 . 27 THR CA C 60.405 0.000 1 71 . 27 THR HA H 4.634 0.000 1 72 . 27 THR CB C 67.954 0.000 1 73 . 27 THR HB H 4.430 0.000 1 74 . 27 THR HG2 H 1.055 0.000 1 75 . 27 THR CG2 C 22.123 0.000 1 76 . 27 THR C C 172.450 0.000 1 77 . 28 THR N N 119.896 0.000 1 78 . 28 THR H H 8.038 0.000 1 79 . 28 THR CA C 61.970 0.000 1 80 . 28 THR HA H 5.500 0.000 1 81 . 28 THR CB C 70.361 0.000 1 82 . 28 THR HB H 3.955 0.000 1 83 . 28 THR HG2 H 1.233 0.000 1 84 . 28 THR CG2 C 20.399 0.000 1 85 . 28 THR C C 173.482 0.000 1 86 . 29 PHE N N 127.329 0.000 1 87 . 29 PHE H H 9.624 0.000 1 88 . 29 PHE CA C 55.231 0.000 1 89 . 29 PHE HA H 4.973 0.000 1 90 . 29 PHE CB C 39.918 0.000 1 91 . 29 PHE HB2 H 3.026 0.000 2 92 . 29 PHE HB3 H 3.312 0.000 2 93 . 29 PHE HD1 H 7.073 0.000 1 94 . 29 PHE HD2 H 7.073 0.000 1 95 . 29 PHE HE1 H 6.851 0.000 1 96 . 29 PHE HE2 H 6.851 0.000 1 97 . 29 PHE C C 171.350 0.000 1 98 . 30 ASN N N 121.216 0.000 1 99 . 30 ASN H H 8.519 0.000 1 100 . 30 ASN CA C 49.161 0.000 1 101 . 30 ASN HA H 4.420 0.000 1 102 . 30 ASN CB C 37.890 0.000 1 103 . 30 ASN HB2 H 2.555 0.000 2 104 . 30 ASN HB3 H 2.976 0.000 2 105 . 30 ASN ND2 N 106.552 0.000 1 106 . 30 ASN HD21 H 6.994 0.000 2 107 . 30 ASN HD22 H 6.089 0.000 2 108 . 30 ASN C C 174.814 0.000 1 109 . 31 PRO HD2 H 3.698 0.000 2 110 . 31 PRO HD3 H 3.453 0.000 2 111 . 32 PRO CA C 61.577 0.000 1 112 . 32 PRO CB C 31.428 0.000 1 113 . 32 PRO HB2 H 2.052 0.000 2 114 . 32 PRO HB3 H 2.306 0.000 2 115 . 32 PRO HG2 H 1.710 0.000 1 116 . 32 PRO HG3 H 1.710 0.000 1 117 . 32 PRO C C 176.414 0.000 1 118 . 33 VAL N N 116.621 0.000 1 119 . 33 VAL H H 8.377 0.000 1 120 . 33 VAL CA C 61.700 0.000 1 121 . 33 VAL HA H 4.418 0.000 1 122 . 33 VAL CB C 31.731 0.000 1 123 . 33 VAL HB H 2.421 0.000 1 124 . 33 VAL HG1 H 1.066 0.000 1 125 . 33 VAL HG2 H 1.046 0.000 1 126 . 33 VAL CG1 C 21.827 0.000 1 127 . 33 VAL CG2 C 18.999 0.000 1 128 . 33 VAL C C 176.198 0.000 1 129 . 34 ASP N N 114.442 0.000 1 130 . 34 ASP H H 9.495 0.000 1 131 . 34 ASP CA C 56.653 0.000 1 132 . 34 ASP HA H 4.071 0.000 1 133 . 34 ASP CB C 37.181 0.000 1 134 . 34 ASP HB2 H 2.940 0.000 2 135 . 34 ASP HB3 H 3.379 0.000 2 136 . 34 ASP C C 174.546 0.000 1 137 . 35 TYR N N 115.259 0.000 1 138 . 35 TYR H H 7.442 0.000 1 139 . 35 TYR CA C 57.453 0.000 1 140 . 35 TYR HA H 4.854 0.000 1 141 . 35 TYR CB C 41.447 0.000 1 142 . 35 TYR HB2 H 2.763 0.000 2 143 . 35 TYR HB3 H 2.794 0.000 2 144 . 35 TYR HE1 H 6.970 0.000 1 145 . 35 TYR HE2 H 6.970 0.000 1 146 . 35 TYR HD1 H 7.093 0.000 1 147 . 35 TYR HD2 H 7.093 0.000 1 148 . 35 TYR C C 174.784 0.000 1 149 . 36 TRP N N 124.264 0.000 1 150 . 36 TRP H H 9.959 0.000 1 151 . 36 TRP CA C 57.038 0.000 1 152 . 36 TRP HA H 4.709 0.000 1 153 . 36 TRP CB C 31.490 0.000 1 154 . 36 TRP HB2 H 3.072 0.000 2 155 . 36 TRP HB3 H 3.246 0.000 2 156 . 36 TRP NE1 N 127.799 0.000 1 157 . 36 TRP HD1 H 6.594 0.000 1 158 . 36 TRP HE3 H 7.248 0.000 1 159 . 36 TRP HE1 H 10.045 0.000 1 160 . 36 TRP HZ3 H 6.648 0.000 1 161 . 36 TRP HZ2 H 6.921 0.000 1 162 . 36 TRP HH2 H 6.340 0.000 1 163 . 36 TRP C C 175.558 0.000 1 164 . 37 MET N N 124.702 0.000 1 165 . 37 MET H H 9.609 0.000 1 166 . 37 MET CA C 54.053 0.000 1 167 . 37 MET HA H 5.578 0.000 1 168 . 37 MET CB C 33.765 0.000 1 169 . 37 MET HB2 H 2.347 0.000 2 170 . 37 MET HB3 H 2.396 0.000 2 171 . 37 MET CG C 36.583 0.000 1 172 . 37 MET HG3 H 1.654 0.000 2 173 . 37 MET C C 174.381 0.000 1 174 . 38 LEU N N 130.496 0.000 1 175 . 38 LEU H H 9.678 0.000 1 176 . 38 LEU CA C 54.344 0.000 1 177 . 38 LEU HA H 5.059 0.000 1 178 . 38 LEU CB C 43.660 0.000 1 179 . 38 LEU HB2 H 2.089 0.000 2 180 . 38 LEU HB3 H 2.366 0.000 2 181 . 38 LEU CG C 26.942 0.000 1 182 . 38 LEU HG H 1.488 0.000 1 183 . 38 LEU HD1 H 0.923 0.000 1 184 . 38 LEU HD2 H 0.855 0.000 1 185 . 38 LEU CD1 C 24.877 0.000 1 186 . 38 LEU C C 174.980 0.000 1 187 . 39 LEU N N 129.407 0.000 1 188 . 39 LEU H H 9.748 0.000 1 189 . 39 LEU CA C 55.570 0.000 1 190 . 39 LEU HA H 4.887 0.000 1 191 . 39 LEU CB C 43.410 0.000 1 192 . 39 LEU HB2 H 1.352 0.000 2 193 . 39 LEU HB3 H 1.720 0.000 2 194 . 39 LEU CG C 27.633 0.000 1 195 . 39 LEU HG H 1.849 0.000 1 196 . 39 LEU HD1 H 1.092 0.000 1 197 . 39 LEU HD2 H 1.132 0.000 1 198 . 39 LEU CD1 C 25.564 0.000 1 199 . 39 LEU CD2 C 25.564 0.000 1 200 . 39 LEU C C 174.216 0.000 1 201 . 40 ALA N N 123.579 0.000 1 202 . 40 ALA H H 8.380 0.000 1 203 . 40 ALA CA C 49.432 0.000 1 204 . 40 ALA HA H 5.407 0.000 1 205 . 40 ALA HB H 1.315 0.000 1 206 . 40 ALA CB C 19.538 0.000 1 207 . 40 ALA C C 173.927 0.000 1 208 . 41 PRO CA C 62.519 0.000 1 209 . 41 PRO HA H 4.691 0.000 1 210 . 41 PRO CB C 33.171 0.000 1 211 . 41 PRO HB2 H 1.998 0.000 1 212 . 41 PRO HB3 H 1.998 0.000 1 213 . 41 PRO HD2 H 3.457 0.000 1 214 . 41 PRO HD3 H 3.457 0.000 1 215 . 41 PRO C C 176.570 0.000 1 216 . 42 THR N N 108.659 0.000 1 217 . 42 THR H H 8.872 0.000 1 218 . 42 THR CA C 61.114 0.000 1 219 . 42 THR HA H 4.392 0.000 1 220 . 42 THR CB C 69.997 0.000 1 221 . 42 THR HB H 4.315 0.000 1 222 . 42 THR HG2 H 1.243 0.000 1 223 . 42 THR CG2 C 21.434 0.000 1 224 . 42 THR C C 174.732 0.000 1 225 . 43 ALA N N 126.352 0.000 1 226 . 43 ALA H H 7.992 0.000 1 227 . 43 ALA CA C 50.637 0.000 1 228 . 43 ALA HA H 4.776 0.000 1 229 . 43 ALA HB H 1.547 0.000 1 230 . 43 ALA CB C 22.001 0.000 1 231 . 43 ALA C C 175.465 0.000 1 232 . 44 ALA N N 121.296 0.000 1 233 . 44 ALA H H 8.838 0.000 1 234 . 44 ALA CA C 52.791 0.000 1 235 . 44 ALA HA H 4.054 0.000 1 236 . 44 ALA HB H 1.657 0.000 1 237 . 44 ALA CB C 19.034 0.000 1 238 . 44 ALA C C 176.983 0.000 1 239 . 45 GLY N N 107.909 0.000 1 240 . 45 GLY H H 8.536 0.000 1 241 . 45 GLY CA C 44.188 0.000 1 242 . 45 GLY HA2 H 3.993 0.000 2 243 . 45 GLY HA3 H 4.906 0.000 2 244 . 45 GLY C C 173.472 0.000 1 245 . 46 VAL N N 123.160 0.000 1 246 . 46 VAL H H 8.824 0.000 1 247 . 46 VAL CA C 63.687 0.000 1 248 . 46 VAL HA H 4.057 0.000 1 249 . 46 VAL CB C 31.526 0.000 1 250 . 46 VAL HB H 1.549 0.000 1 251 . 46 VAL HG1 H 0.740 0.000 1 252 . 46 VAL HG2 H 0.925 0.000 1 253 . 46 VAL CG1 C 21.088 0.000 1 254 . 46 VAL CG2 C 22.120 0.000 1 255 . 46 VAL C C 175.827 0.000 1 256 . 47 VAL N N 127.049 0.000 1 257 . 47 VAL H H 9.267 0.000 1 258 . 47 VAL CA C 64.046 0.000 1 259 . 47 VAL HA H 4.269 0.000 1 260 . 47 VAL CB C 34.610 0.000 1 261 . 47 VAL HB H 2.024 0.000 1 262 . 47 VAL HG1 H 0.923 0.000 1 263 . 47 VAL HG2 H 1.249 0.000 1 264 . 47 VAL CG1 C 22.465 0.000 1 265 . 47 VAL CG2 C 21.255 0.000 1 266 . 47 VAL C C 174.807 0.000 1 267 . 48 VAL N N 116.269 0.000 1 268 . 48 VAL H H 7.507 0.000 1 269 . 48 VAL CA C 58.055 0.000 1 270 . 48 VAL HA H 5.644 0.000 1 271 . 48 VAL CB C 33.688 0.000 1 272 . 48 VAL HB H 2.411 0.000 1 273 . 48 VAL HG1 H 0.955 0.000 1 274 . 48 VAL HG2 H 1.040 0.000 1 275 . 48 VAL CG1 C 18.333 0.000 1 276 . 48 VAL CG2 C 21.431 0.000 1 277 . 48 VAL C C 171.154 0.000 1 278 . 49 GLU N N 123.181 0.000 1 279 . 49 GLU H H 8.522 0.000 1 280 . 49 GLU CA C 54.317 0.000 1 281 . 49 GLU HA H 5.692 0.000 1 282 . 49 GLU CB C 32.698 0.000 1 283 . 49 GLU HB2 H 2.117 0.000 2 284 . 49 GLU HB3 H 1.824 0.000 2 285 . 49 GLU CG C 34.176 0.000 1 286 . 49 GLU HG2 H 2.000 0.000 2 287 . 49 GLU HG3 H 1.959 0.000 2 288 . 49 GLU C C 175.176 0.000 1 289 . 50 GLY N N 108.438 0.000 1 290 . 50 GLY H H 10.068 0.000 1 291 . 50 GLY CA C 46.803 0.000 1 292 . 50 GLY HA2 H 4.077 0.000 2 293 . 50 GLY HA3 H 5.247 0.000 2 294 . 50 GLY C C 171.139 0.000 1 295 . 51 THR N N 113.908 0.000 1 296 . 51 THR H H 8.125 0.000 1 297 . 51 THR CA C 58.062 0.000 1 298 . 51 THR HA H 5.072 0.000 1 299 . 51 THR HB H 3.768 0.000 1 300 . 51 THR CB C 69.980 0.000 1 301 . 51 THR HG2 H 1.023 0.000 1 302 . 51 THR CG2 C 16.267 0.000 1 303 . 51 THR C C 171.758 0.000 1 304 . 52 ASN N N 122.325 0.000 1 305 . 52 ASN H H 7.265 0.000 1 306 . 52 ASN CA C 51.611 0.000 1 307 . 52 ASN HA H 4.801 0.000 1 308 . 52 ASN CB C 38.196 0.000 1 309 . 52 ASN HB2 H 2.280 0.000 2 310 . 52 ASN HB3 H 3.336 0.000 2 311 . 52 ASN C C 175.981 0.000 1 312 . 53 ASN N N 115.531 0.000 1 313 . 53 ASN H H 9.282 0.000 1 314 . 53 ASN CA C 55.470 0.000 1 315 . 53 ASN HA H 3.770 0.000 1 316 . 53 ASN CB C 38.274 0.000 1 317 . 53 ASN HB2 H 2.924 0.000 2 318 . 53 ASN HB3 H 2.997 0.000 2 319 . 53 ASN ND2 N 114.170 0.000 1 320 . 53 ASN HD21 H 6.830 0.000 2 321 . 53 ASN HD22 H 7.535 0.000 2 322 . 53 ASN C C 173.679 0.000 1 323 . 54 THR N N 111.469 0.000 1 324 . 54 THR H H 7.556 0.000 1 325 . 54 THR CA C 62.851 0.000 1 326 . 54 THR HA H 4.560 0.000 1 327 . 54 THR CB C 70.240 0.000 1 328 . 54 THR HB H 3.705 0.000 1 329 . 54 THR HG2 H 1.054 0.000 1 330 . 54 THR CG2 C 20.745 0.000 1 331 . 54 THR C C 173.997 0.000 1 332 . 55 ASP N N 120.667 0.000 1 333 . 55 ASP H H 8.125 0.000 1 334 . 55 ASP CA C 53.319 0.000 1 335 . 55 ASP HA H 5.081 0.000 1 336 . 55 ASP CB C 41.225 0.000 1 337 . 55 ASP HB2 H 3.303 0.000 1 338 . 55 ASP HB3 H 3.303 0.000 1 339 . 55 ASP C C 175.165 0.000 1 340 . 56 ARG N N 117.651 0.000 1 341 . 56 ARG H H 7.440 0.000 1 342 . 56 ARG CA C 56.666 0.000 1 343 . 56 ARG HA H 4.682 0.000 1 344 . 56 ARG CB C 31.233 0.000 1 345 . 56 ARG HB2 H 1.399 0.000 2 346 . 56 ARG HB3 H 2.041 0.000 2 347 . 56 ARG HG2 H 1.656 0.000 1 348 . 56 ARG HG3 H 1.656 0.000 1 349 . 56 ARG HD2 H 3.086 0.000 2 350 . 56 ARG HD3 H 2.968 0.000 2 351 . 56 ARG NE N 117.435 0.000 1 352 . 56 ARG HE H 6.753 0.000 1 353 . 56 ARG C C 173.297 0.000 1 354 . 57 TRP N N 132.876 0.000 1 355 . 57 TRP H H 8.944 0.000 1 356 . 57 TRP CA C 58.981 0.000 1 357 . 57 TRP HA H 4.560 0.000 1 358 . 57 TRP CB C 32.725 0.000 1 359 . 57 TRP HB2 H 2.779 0.000 2 360 . 57 TRP HB3 H 3.275 0.000 2 361 . 57 TRP NE1 N 131.584 0.000 1 362 . 57 TRP HD1 H 6.667 0.000 1 363 . 57 TRP HE3 H 7.078 0.000 1 364 . 57 TRP HE1 H 10.215 0.000 1 365 . 57 TRP HZ3 H 6.172 0.000 1 366 . 57 TRP HZ2 H 7.194 0.000 1 367 . 57 TRP HH2 H 6.664 0.000 1 368 . 57 TRP C C 172.956 0.000 1 369 . 58 LEU N N 124.402 0.000 1 370 . 58 LEU H H 9.328 0.000 1 371 . 58 LEU CA C 53.394 0.000 1 372 . 58 LEU HA H 5.583 0.000 1 373 . 58 LEU CB C 45.582 0.000 1 374 . 58 LEU HB2 H 1.510 0.000 2 375 . 58 LEU HB3 H 1.646 0.000 2 376 . 58 LEU CG C 26.942 0.000 1 377 . 58 LEU HG H 1.141 0.000 1 378 . 58 LEU HD1 H 0.617 0.000 1 379 . 58 LEU HD2 H 0.695 0.000 1 380 . 58 LEU CD1 C 24.534 0.000 1 381 . 58 LEU CD2 C 25.220 0.000 1 382 . 58 LEU C C 173.596 0.000 1 383 . 59 ALA N N 128.155 0.000 1 384 . 59 ALA H H 9.649 0.000 1 385 . 59 ALA CA C 50.775 0.000 1 386 . 59 ALA HA H 5.499 0.000 1 387 . 59 ALA HB H 1.496 0.000 1 388 . 59 ALA CB C 23.736 0.000 1 389 . 59 ALA C C 175.413 0.000 1 390 . 60 THR N N 117.157 0.000 1 391 . 60 THR H H 8.581 0.000 1 392 . 60 THR CA C 61.931 0.000 1 393 . 60 THR HA H 5.570 0.000 1 394 . 60 THR CB C 70.510 0.000 1 395 . 60 THR HB H 3.574 0.000 1 396 . 60 THR HG2 H 0.741 0.000 1 397 . 60 THR CG2 C 22.126 0.000 1 398 . 60 THR C C 173.741 0.000 1 399 . 61 ILE N N 126.414 0.000 1 400 . 61 ILE H H 9.386 0.000 1 401 . 61 ILE CA C 59.235 0.000 1 402 . 61 ILE HA H 4.540 0.000 1 403 . 61 ILE CB C 40.897 0.000 1 404 . 61 ILE HB H 1.417 0.000 1 405 . 61 ILE HG2 H 0.390 0.000 1 406 . 61 ILE CG2 C 17.644 0.000 1 407 . 61 ILE CG1 C 22.120 0.000 1 408 . 61 ILE HG12 H 1.234 0.000 1 409 . 61 ILE HG13 H 1.398 0.000 1 410 . 61 ILE HD1 H 0.132 0.000 1 411 . 61 ILE CD1 C 13.168 0.000 1 412 . 61 ILE C C 173.276 0.000 1 413 . 62 LEU N N 127.254 0.000 1 414 . 62 LEU H H 8.989 0.000 1 415 . 62 LEU CA C 53.340 0.000 1 416 . 62 LEU HA H 5.061 0.000 1 417 . 62 LEU CB C 43.763 0.000 1 418 . 62 LEU HB2 H 2.002 0.000 2 419 . 62 LEU HB3 H 1.983 0.000 2 420 . 62 LEU CG C 26.600 0.000 1 421 . 62 LEU HG H 1.398 0.000 1 422 . 62 LEU HD1 H -0.089 0.000 1 423 . 62 LEU HD2 H 0.463 0.000 1 424 . 62 LEU CD1 C 21.422 0.000 1 425 . 62 LEU CD2 C 24.534 0.000 1 426 . 62 LEU C C 175.496 0.000 1 427 . 63 VAL N N 130.657 0.000 1 428 . 63 VAL H H 9.600 0.000 1 429 . 63 VAL CA C 61.968 0.000 1 430 . 63 VAL HA H 4.099 0.000 1 431 . 63 VAL CB C 34.526 0.000 1 432 . 63 VAL HB H 1.980 0.000 1 433 . 63 VAL HG1 H 1.193 0.000 1 434 . 63 VAL HG2 H 0.925 0.000 1 435 . 63 VAL CG1 C 22.467 0.000 1 436 . 63 VAL CG2 C 21.249 0.000 1 437 . 63 VAL C C 173.048 0.000 1 438 . 64 GLU N N 131.889 0.000 1 439 . 64 GLU H H 10.967 0.000 1 440 . 64 GLU CA C 55.223 0.000 1 441 . 64 GLU HA H 4.099 0.000 1 442 . 64 GLU CB C 25.180 0.000 1 443 . 64 GLU HB2 H 1.195 0.000 1 444 . 64 GLU HB3 H 1.195 0.000 1 445 . 65 PRO CA C 62.517 0.000 1 446 . 65 PRO CB C 31.206 0.000 1 447 . 65 PRO HD2 H 3.119 0.000 1 448 . 65 PRO HD3 H 3.119 0.000 1 449 . 65 PRO C C 176.797 0.000 1 450 . 66 ASN N N 118.155 0.000 1 451 . 66 ASN H H 8.293 0.000 1 452 . 66 ASN CA C 53.490 0.000 1 453 . 66 ASN HA H 4.055 0.000 1 454 . 66 ASN CB C 37.189 0.000 1 455 . 66 ASN HB2 H 2.214 0.000 2 456 . 66 ASN HB3 H 3.315 0.000 2 457 . 66 ASN ND2 N 111.994 0.000 1 458 . 66 ASN HD21 H 7.596 0.000 2 459 . 66 ASN HD22 H 6.731 0.000 2 460 . 66 ASN C C 173.699 0.000 1 461 . 67 VAL N N 122.027 0.000 1 462 . 67 VAL H H 8.475 0.000 1 463 . 67 VAL CA C 61.249 0.000 1 464 . 67 VAL HA H 4.248 0.000 1 465 . 67 VAL CB C 34.689 0.000 1 466 . 67 VAL HB H 1.537 0.000 1 467 . 67 VAL HG1 H 0.751 0.000 1 468 . 67 VAL HG2 H 0.686 0.000 1 469 . 67 VAL CG1 C 20.743 0.000 1 470 . 67 VAL CG2 C 21.776 0.000 1 471 . 67 VAL C C 177.385 0.000 1 472 . 68 THR N N 125.364 0.000 1 473 . 68 THR H H 8.496 0.000 1 474 . 68 THR CA C 62.631 0.000 1 475 . 68 THR HA H 4.130 0.000 1 476 . 68 THR CB C 68.913 0.000 1 477 . 68 THR HB H 4.154 0.000 1 478 . 68 THR HG2 H 1.266 0.000 1 479 . 68 THR CG2 C 21.434 0.000 1 480 . 68 THR C C 173.607 0.000 1 481 . 69 SER H H 7.930 0.000 1 482 . 69 SER N N 113.638 0.000 1 483 . 69 SER CA C 59.028 0.000 1 484 . 69 SER HA H 4.758 0.000 1 485 . 69 SER CB C 63.331 0.000 1 486 . 69 SER HB2 H 3.704 0.000 2 487 . 69 SER HB3 H 3.767 0.000 2 488 . 69 SER C C 174.959 0.000 1 489 . 70 GLU N N 125.837 0.000 1 490 . 70 GLU H H 9.055 0.000 1 491 . 70 GLU CA C 54.996 0.000 1 492 . 70 GLU HA H 4.661 0.000 1 493 . 70 GLU CB C 32.190 0.000 1 494 . 70 GLU HB2 H 1.927 0.000 2 495 . 70 GLU HB3 H 2.109 0.000 2 496 . 70 GLU HG3 H 2.272 0.000 2 497 . 70 GLU C C 174.339 0.000 1 498 . 71 THR H H 8.912 0.000 1 499 . 71 THR N N 120.993 0.000 1 500 . 71 THR CA C 62.409 0.000 1 501 . 71 THR HA H 4.728 0.000 1 502 . 71 THR HB H 3.941 0.000 1 503 . 71 THR CG2 C 22.123 0.000 1 504 . 71 THR HG2 H 1.096 0.000 1 505 . 71 THR CB C 68.719 0.000 1 506 . 71 THR C C 174.174 0.000 1 507 . 72 ARG N N 129.264 0.000 1 508 . 72 ARG H H 8.805 0.000 1 509 . 72 ARG CA C 55.121 0.000 1 510 . 72 ARG HA H 4.570 0.000 1 511 . 72 ARG CB C 33.737 0.000 1 512 . 72 ARG HB2 H 1.303 0.000 2 513 . 72 ARG HB3 H 1.744 0.000 2 514 . 72 ARG HG2 H 1.617 0.000 1 515 . 72 ARG HG3 H 1.617 0.000 1 516 . 72 ARG HD2 H 3.150 0.000 2 517 . 72 ARG HD3 H 3.005 0.000 2 518 . 72 ARG C C 173.532 0.000 1 519 . 73 SER N N 114.987 0.000 1 520 . 73 SER H H 7.974 0.000 1 521 . 73 SER CA C 56.527 0.000 1 522 . 73 SER HA H 5.262 0.000 1 523 . 73 SER CB C 64.464 0.000 1 524 . 73 SER HB2 H 3.599 0.000 2 525 . 73 SER HB3 H 3.545 0.000 2 526 . 73 SER C C 173.793 0.000 1 527 . 74 TYR N N 123.670 0.000 1 528 . 74 TYR H H 8.990 0.000 1 529 . 74 TYR CA C 56.295 0.000 1 530 . 74 TYR HA H 4.663 0.000 1 531 . 74 TYR CB C 42.437 0.000 1 532 . 74 TYR HB2 H 2.676 0.000 2 533 . 74 TYR HB3 H 2.196 0.000 2 534 . 74 TYR HE1 H 6.521 0.000 1 535 . 74 TYR HE2 H 6.521 0.000 1 536 . 74 TYR HD1 H 6.838 0.000 1 537 . 74 TYR HD2 H 6.838 0.000 1 538 . 74 TYR C C 174.732 0.000 1 539 . 75 THR N N 121.020 0.000 1 540 . 75 THR H H 8.884 0.000 1 541 . 75 THR CA C 62.149 0.000 1 542 . 75 THR HA H 4.558 0.000 1 543 . 75 THR CB C 67.704 0.000 1 544 . 75 THR HB H 3.981 0.000 1 545 . 75 THR HG2 H 0.987 0.000 1 546 . 75 THR CG2 C 21.088 0.000 1 547 . 75 THR C C 173.607 0.000 1 548 . 76 LEU N N 129.407 0.000 1 549 . 76 LEU H H 8.741 0.000 1 550 . 76 LEU CA C 52.759 0.000 1 551 . 76 LEU HA H 4.813 0.000 1 552 . 76 LEU CB C 43.534 0.000 1 553 . 76 LEU HB2 H 1.896 0.000 1 554 . 76 LEU HB3 H 1.896 0.000 1 555 . 76 LEU CG C 25.908 0.000 1 556 . 76 LEU HG H 1.299 0.000 1 557 . 76 LEU HD1 H 0.272 0.000 1 558 . 76 LEU HD2 H 0.567 0.000 1 559 . 76 LEU CD1 C 25.564 0.000 1 560 . 76 LEU CD2 C 24.531 0.000 1 561 . 76 LEU C C 176.838 0.000 1 562 . 77 PHE N N 129.264 0.000 1 563 . 77 PHE H H 10.586 0.000 1 564 . 77 PHE CA C 58.868 0.000 1 565 . 77 PHE HA H 4.266 0.000 1 566 . 77 PHE CB C 36.154 0.000 1 567 . 77 PHE HB2 H 3.273 0.000 2 568 . 77 PHE HB3 H 3.466 0.000 2 569 . 77 PHE HZ H 7.330 0.000 1 570 . 77 PHE HD1 H 7.439 0.000 1 571 . 77 PHE HD2 H 7.439 0.000 1 572 . 77 PHE HE1 H 7.786 0.000 1 573 . 77 PHE HE2 H 7.786 0.000 1 574 . 77 PHE C C 177.829 0.000 1 575 . 78 GLY N N 104.045 0.000 1 576 . 78 GLY H H 8.740 0.000 1 577 . 78 GLY CA C 45.626 0.000 1 578 . 78 GLY HA2 H 3.607 0.000 2 579 . 78 GLY HA3 H 4.314 0.000 2 580 . 78 GLY C C 174.196 0.000 1 581 . 79 THR H H 8.060 0.000 1 582 . 79 THR N N 118.515 0.000 1 583 . 79 THR CA C 60.876 0.000 1 584 . 79 THR HA H 4.673 0.000 1 585 . 79 THR CB C 71.461 0.000 1 586 . 79 THR HB H 4.144 0.000 1 587 . 79 THR CG2 C 21.431 0.000 1 588 . 79 THR HG2 H 1.314 0.000 1 589 . 79 THR C C 172.677 0.000 1 590 . 80 GLN N N 126.666 0.000 1 591 . 80 GLN H H 8.742 0.000 1 592 . 80 GLN CA C 56.767 0.000 1 593 . 80 GLN HA H 4.543 0.000 1 594 . 80 GLN CB C 28.691 0.000 1 595 . 80 GLN HB2 H 1.986 0.000 2 596 . 80 GLN HB3 H 2.048 0.000 2 597 . 80 GLN CG C 34.521 0.000 1 598 . 80 GLN HG2 H 2.273 0.000 2 599 . 80 GLN HG3 H 2.310 0.000 2 600 . 80 GLN C C 175.382 0.000 1 601 . 81 GLU N N 126.766 0.000 1 602 . 81 GLU H H 9.339 0.000 1 603 . 81 GLU CA C 53.957 0.000 1 604 . 81 GLU HA H 4.962 0.000 1 605 . 81 GLU CB C 31.984 0.000 1 606 . 81 GLU HB2 H 1.666 0.000 2 607 . 81 GLU HB3 H 2.093 0.000 2 608 . 81 GLU HG2 H 2.428 0.000 2 609 . 81 GLU HG3 H 2.607 0.000 2 610 . 81 GLU C C 175.558 0.000 1 611 . 82 GLN N N 121.247 0.000 1 612 . 82 GLN H H 8.793 0.000 1 613 . 82 GLN CA C 54.443 0.000 1 614 . 82 GLN HA H 5.191 0.000 1 615 . 82 GLN CB C 29.490 0.000 1 616 . 82 GLN HB2 H 1.745 0.000 2 617 . 82 GLN HB3 H 2.030 0.000 2 618 . 82 GLN CG C 33.828 0.000 1 619 . 82 GLN HG2 H 2.264 0.000 2 620 . 82 GLN HG3 H 2.338 0.000 2 621 . 82 GLN NE2 N 111.449 0.000 1 622 . 82 GLN HE21 H 6.751 0.000 2 623 . 82 GLN HE22 H 7.399 0.000 2 624 . 82 GLN C C 175.888 0.000 1 625 . 83 ILE N N 125.362 0.000 1 626 . 83 ILE H H 9.123 0.000 1 627 . 83 ILE CA C 59.336 0.000 1 628 . 83 ILE HA H 4.470 0.000 1 629 . 83 ILE CB C 40.386 0.000 1 630 . 83 ILE HB H 1.917 0.000 1 631 . 83 ILE HG2 H 0.780 0.000 1 632 . 83 ILE CG2 C 16.611 0.000 1 633 . 83 ILE CG1 C 26.597 0.000 1 634 . 83 ILE HG12 H 1.355 0.000 1 635 . 83 ILE HG13 H 1.292 0.000 1 636 . 83 ILE HD1 H 0.555 0.000 1 637 . 83 ILE CD1 C 11.102 0.000 1 638 . 83 ILE C C 174.866 0.000 1 639 . 84 THR N N 126.182 0.000 1 640 . 84 THR H H 8.951 0.000 1 641 . 84 THR CA C 62.977 0.000 1 642 . 84 THR HA H 4.898 0.000 1 643 . 84 THR CB C 68.536 0.000 1 644 . 84 THR HB H 3.995 0.000 1 645 . 84 THR HG2 H 1.080 0.000 1 646 . 84 THR CG2 C 21.088 0.000 1 647 . 84 THR C C 173.968 0.000 1 648 . 85 ILE N N 123.924 0.000 1 649 . 85 ILE H H 9.131 0.000 1 650 . 85 ILE CA C 57.591 0.000 1 651 . 85 ILE HA H 4.926 0.000 1 652 . 85 ILE CB C 43.290 0.000 1 653 . 85 ILE HB H 1.854 0.000 1 654 . 85 ILE HG2 H 0.925 0.000 1 655 . 85 ILE CG2 C 17.299 0.000 1 656 . 85 ILE CG1 C 26.942 0.000 1 657 . 85 ILE HG12 H 1.655 0.000 1 658 . 85 ILE HG13 H 1.512 0.000 1 659 . 85 ILE HD1 H 0.862 0.000 1 660 . 85 ILE CD1 C 13.856 0.000 1 661 . 85 ILE C C 173.803 0.000 1 662 . 86 ALA N N 117.886 0.000 1 663 . 86 ALA H H 7.391 0.000 1 664 . 86 ALA CA C 51.497 0.000 1 665 . 86 ALA HA H 4.157 0.000 1 666 . 86 ALA HB H 1.385 0.000 1 667 . 86 ALA CB C 22.496 0.000 1 668 . 86 ALA C C 176.466 0.000 1 669 . 87 ASN N N 115.802 0.000 1 670 . 87 ASN H H 9.530 0.000 1 671 . 87 ASN CA C 52.919 0.000 1 672 . 87 ASN HA H 4.806 0.000 1 673 . 87 ASN CB C 38.790 0.000 1 674 . 87 ASN HB2 H 2.456 0.000 2 675 . 87 ASN HB3 H 3.117 0.000 2 676 . 87 ASN HD21 H 6.985 0.000 2 677 . 87 ASN HD22 H 7.838 0.000 2 678 . 87 ASN C C 173.431 0.000 1 679 . 88 ALA N N 127.503 0.000 1 680 . 88 ALA H H 8.819 0.000 1 681 . 88 ALA CA C 52.430 0.000 1 682 . 88 ALA HA H 4.275 0.000 1 683 . 88 ALA HB H 1.457 0.000 1 684 . 88 ALA CB C 18.548 0.000 1 685 . 88 ALA C C 178.717 0.000 1 686 . 89 SER N N 111.994 0.000 1 687 . 89 SER H H 7.480 0.000 1 688 . 89 SER CA C 58.220 0.000 1 689 . 89 SER HA H 4.251 0.000 1 690 . 89 SER CB C 63.670 0.000 1 691 . 89 SER HB2 H 4.187 0.000 2 692 . 89 SER HB3 H 3.966 0.000 2 693 . 89 SER C C 175.991 0.000 1 694 . 90 GLN N N 123.154 0.000 1 695 . 90 GLN H H 8.941 0.000 1 696 . 90 GLN CA C 56.535 0.000 1 697 . 90 GLN HA H 4.232 0.000 1 698 . 90 GLN CB C 29.286 0.000 1 699 . 90 GLN HB2 H 2.042 0.000 2 700 . 90 GLN HB3 H 2.288 0.000 2 701 . 90 GLN CG C 34.173 0.000 1 702 . 90 GLN HG2 H 2.443 0.000 2 703 . 90 GLN HG3 H 2.495 0.000 2 704 . 90 GLN C C 177.251 0.000 1 705 . 91 THR N N 105.500 0.000 1 706 . 91 THR H H 7.914 0.000 1 707 . 91 THR CA C 61.240 0.000 1 708 . 91 THR HA H 4.543 0.000 1 709 . 91 THR CB C 70.739 0.000 1 710 . 91 THR HB H 4.261 0.000 1 711 . 91 THR HG2 H 1.174 0.000 1 712 . 91 THR CG2 C 21.434 0.000 1 713 . 91 THR C C 174.567 0.000 1 714 . 92 GLN N N 121.093 0.000 1 715 . 92 GLN H H 8.652 0.000 1 716 . 92 GLN CA C 55.715 0.000 1 717 . 92 GLN HA H 4.791 0.000 1 718 . 92 GLN CB C 31.735 0.000 1 719 . 92 GLN HB2 H 2.148 0.000 2 720 . 92 GLN HB3 H 2.399 0.000 2 721 . 92 GLN HG3 H 2.249 0.000 2 722 . 92 GLN NE2 N 112.266 0.000 1 723 . 92 GLN HE21 H 7.260 0.000 2 724 . 92 GLN HE22 H 6.609 0.000 2 725 . 92 GLN C C 175.744 0.000 1 726 . 93 TRP N N 124.533 0.000 1 727 . 93 TRP H H 8.751 0.000 1 728 . 93 TRP CA C 57.823 0.000 1 729 . 93 TRP HA H 3.962 0.000 1 730 . 93 TRP CB C 29.267 0.000 1 731 . 93 TRP HB2 H 3.269 0.000 2 732 . 93 TRP HB3 H 2.918 0.000 2 733 . 93 TRP NE1 N 132.864 0.000 1 734 . 93 TRP HD1 H 7.577 0.000 1 735 . 93 TRP HE3 H 7.122 0.000 1 736 . 93 TRP HE1 H 10.518 0.000 1 737 . 93 TRP HZ3 H 6.817 0.000 1 738 . 93 TRP HZ2 H 7.593 0.000 1 739 . 93 TRP HH2 H 7.325 0.000 1 740 . 93 TRP C C 174.794 0.000 1 741 . 94 LYS N N 124.269 0.000 1 742 . 94 LYS H H 9.418 0.000 1 743 . 94 LYS CA C 55.465 0.000 1 744 . 94 LYS HA H 5.276 0.000 1 745 . 94 LYS CB C 37.649 0.000 1 746 . 94 LYS HB2 H 1.670 0.000 1 747 . 94 LYS HB3 H 1.670 0.000 1 748 . 94 LYS HG2 H 1.194 0.000 1 749 . 94 LYS HG3 H 1.194 0.000 1 750 . 94 LYS C C 174.639 0.000 1 751 . 95 PHE N N 125.326 0.000 1 752 . 95 PHE H H 9.765 0.000 1 753 . 95 PHE CA C 56.476 0.000 1 754 . 95 PHE HA H 5.525 0.000 1 755 . 95 PHE CB C 40.549 0.000 1 756 . 95 PHE HB2 H 2.384 0.000 2 757 . 95 PHE HB3 H 3.330 0.000 2 758 . 95 PHE HD1 H 7.018 0.000 1 759 . 95 PHE HD2 H 7.018 0.000 1 760 . 95 PHE HE1 H 7.134 0.000 1 761 . 95 PHE HE2 H 7.134 0.000 1 762 . 95 PHE C C 176.528 0.000 1 763 . 96 ILE N N 126.958 0.000 1 764 . 96 ILE H H 9.717 0.000 1 765 . 96 ILE CA C 60.673 0.000 1 766 . 96 ILE HA H 4.432 0.000 1 767 . 96 ILE CB C 41.931 0.000 1 768 . 96 ILE HB H 1.627 0.000 1 769 . 96 ILE HG2 H 1.019 0.000 1 770 . 96 ILE CG2 C 16.956 0.000 1 771 . 96 ILE CG1 C 26.253 0.000 1 772 . 96 ILE HG12 H 0.908 0.000 1 773 . 96 ILE HG13 H 0.908 0.000 1 774 . 96 ILE HD1 H 0.934 0.000 1 775 . 96 ILE CD1 C 14.545 0.000 1 776 . 96 ILE C C 174.794 0.000 1 777 . 97 ASP N N 127.775 0.000 1 778 . 97 ASP H H 7.954 0.000 1 779 . 97 ASP CA C 52.904 0.000 1 780 . 97 ASP HA H 5.702 0.000 1 781 . 97 ASP CB C 41.058 0.000 1 782 . 97 ASP HB2 H 2.579 0.000 2 783 . 97 ASP HB3 H 2.810 0.000 2 784 . 97 ASP C C 175.465 0.000 1 785 . 98 VAL N N 118.995 0.000 1 786 . 98 VAL H H 9.933 0.000 1 787 . 98 VAL CA C 58.888 0.000 1 788 . 98 VAL HA H 5.618 0.000 1 789 . 98 VAL CB C 32.575 0.000 1 790 . 98 VAL HB H 2.069 0.000 1 791 . 98 VAL HG1 H 0.763 0.000 1 792 . 98 VAL HG2 H 0.728 0.000 1 793 . 98 VAL CG1 C 22.088 0.000 1 794 . 98 VAL CG2 C 19.367 0.000 1 795 . 98 VAL C C 175.299 0.000 1 796 . 99 VAL H H 9.026 0.000 1 797 . 99 VAL N N 122.630 0.000 1 798 . 99 VAL CA C 59.590 0.000 1 799 . 99 VAL HA H 5.870 0.000 1 800 . 99 VAL HB H 2.128 0.000 1 801 . 99 VAL CB C 36.993 0.000 1 802 . 99 VAL HG1 H 0.909 0.000 1 803 . 99 VAL HG2 H 0.838 0.000 1 804 . 99 VAL CG2 C 31.103 0.000 1 805 . 99 VAL CG1 C 21.088 0.000 1 806 . 99 VAL C C 176.538 0.000 1 807 . 100 LYS N N 125.364 0.000 1 808 . 100 LYS H H 9.086 0.000 1 809 . 100 LYS CA C 54.555 0.000 1 810 . 100 LYS HA H 5.186 0.000 1 811 . 100 LYS CB C 35.819 0.000 1 812 . 100 LYS HB2 H 1.372 0.000 2 813 . 100 LYS HB3 H 0.728 0.000 2 814 . 100 LYS HG2 H 0.271 0.000 2 815 . 100 LYS HG3 H 0.906 0.000 2 816 . 100 LYS C C 176.229 0.000 1 817 . 101 THR N N 109.829 0.000 1 818 . 101 THR H H 9.062 0.000 1 819 . 101 THR CA C 60.757 0.000 1 820 . 101 THR HA H 4.930 0.000 1 821 . 101 THR CB C 69.665 0.000 1 822 . 101 THR HB H 4.757 0.000 1 823 . 101 THR HG2 H 1.289 0.000 1 824 . 101 THR CG2 C 21.088 0.000 1 825 . 101 THR C C 173.844 0.000 1 826 . 102 THR N N 110.764 0.000 1 827 . 102 THR H H 7.140 0.000 1 828 . 102 THR CA C 59.466 0.000 1 829 . 102 THR HA H 4.534 0.000 1 830 . 102 THR CB C 71.736 0.000 1 831 . 102 THR HB H 4.230 0.000 1 832 . 102 THR HG2 H 1.221 0.000 1 833 . 102 THR CG2 C 21.090 0.000 1 834 . 102 THR C C 174.629 0.000 1 835 . 103 GLN N N 122.605 0.000 1 836 . 103 GLN H H 8.577 0.000 1 837 . 103 GLN CA C 58.995 0.000 1 838 . 103 GLN HA H 4.231 0.000 1 839 . 103 GLN CB C 27.934 0.000 1 840 . 103 GLN HB2 H 1.779 0.000 2 841 . 103 GLN HB3 H 2.246 0.000 2 842 . 103 GLN CG C 35.210 0.000 1 843 . 103 GLN HG2 H 1.958 0.000 2 844 . 103 GLN HG3 H 2.167 0.000 2 845 . 103 GLN C C 176.466 0.000 1 846 . 104 ASN N N 113.974 0.000 1 847 . 104 ASN H H 7.989 0.000 1 848 . 104 ASN CA C 51.380 0.000 1 849 . 104 ASN HA H 4.951 0.000 1 850 . 104 ASN CB C 37.919 0.000 1 851 . 104 ASN HB2 H 2.699 0.000 2 852 . 104 ASN HB3 H 2.839 0.000 2 853 . 104 ASN ND2 N 112.538 0.000 1 854 . 104 ASN HD21 H 7.549 0.000 2 855 . 104 ASN HD22 H 6.878 0.000 2 856 . 104 ASN C C 175.465 0.000 1 857 . 105 GLY N N 108.724 0.000 1 858 . 105 GLY H H 7.058 0.000 1 859 . 105 GLY CA C 44.634 0.000 1 860 . 105 GLY HA2 H 3.580 0.000 2 861 . 105 GLY HA3 H 3.964 0.000 2 862 . 105 GLY C C 172.089 0.000 1 863 . 106 SER N N 113.073 0.000 1 864 . 106 SER H H 8.172 0.000 1 865 . 106 SER CA C 57.136 0.000 1 866 . 106 SER HA H 4.599 0.000 1 867 . 106 SER CB C 64.773 0.000 1 868 . 106 SER HB2 H 3.872 0.000 2 869 . 106 SER HB3 H 3.947 0.000 2 870 . 106 SER C C 175.186 0.000 1 871 . 107 TYR N N 121.778 0.000 1 872 . 107 TYR H H 9.014 0.000 1 873 . 107 TYR CA C 59.117 0.000 1 874 . 107 TYR HA H 4.810 0.000 1 875 . 107 TYR CB C 39.677 0.000 1 876 . 107 TYR HB2 H 2.848 0.000 1 877 . 107 TYR HB3 H 2.848 0.000 1 878 . 107 TYR HE1 H 6.723 0.000 1 879 . 107 TYR HE2 H 6.723 0.000 1 880 . 107 TYR HD1 H 7.068 0.000 1 881 . 107 TYR HD2 H 7.068 0.000 1 882 . 107 TYR C C 177.838 0.000 1 883 . 108 SER N N 119.038 0.000 1 884 . 108 SER H H 9.142 0.000 1 885 . 108 SER CA C 57.594 0.000 1 886 . 108 SER HA H 4.907 0.000 1 887 . 108 SER CB C 66.014 0.000 1 888 . 108 SER HB2 H 3.836 0.000 2 889 . 108 SER HB3 H 3.871 0.000 2 890 . 108 SER C C 172.626 0.000 1 891 . 109 GLN N N 120.933 0.000 1 892 . 109 GLN H H 8.509 0.000 1 893 . 109 GLN CA C 55.264 0.000 1 894 . 109 GLN HA H 5.399 0.000 1 895 . 109 GLN CB C 29.431 0.000 1 896 . 109 GLN HB2 H 2.003 0.000 2 897 . 109 GLN HB3 H 1.835 0.000 2 898 . 109 GLN HG2 H 2.577 0.000 2 899 . 109 GLN HG3 H 2.108 0.000 2 900 . 109 GLN NE2 N 109.817 0.000 1 901 . 109 GLN HE21 H 6.942 0.000 2 902 . 109 GLN HE22 H 6.994 0.000 2 903 . 109 GLN C C 175.692 0.000 1 904 . 110 TYR N N 122.675 0.000 1 905 . 110 TYR H H 9.744 0.000 1 906 . 110 TYR CA C 57.118 0.000 1 907 . 110 TYR HA H 4.931 0.000 1 908 . 110 TYR CB C 43.392 0.000 1 909 . 110 TYR HB2 H 3.329 0.000 2 910 . 110 TYR HB3 H 3.208 0.000 2 911 . 110 TYR HE1 H 6.867 0.000 1 912 . 110 TYR HE2 H 6.867 0.000 1 913 . 110 TYR HD1 H 7.240 0.000 1 914 . 110 TYR HD2 H 7.240 0.000 1 915 . 110 TYR C C 176.436 0.000 1 916 . 111 GLY N N 110.622 0.000 1 917 . 111 GLY H H 9.155 0.000 1 918 . 111 GLY CA C 42.612 0.000 1 919 . 111 GLY HA2 H 4.817 0.000 2 920 . 111 GLY HA3 H 5.013 0.000 2 921 . 112 PRO CA C 64.031 0.000 1 922 . 112 PRO HA H 5.432 0.000 1 923 . 112 PRO CB C 36.434 0.000 1 924 . 112 PRO HD3 H 3.930 0.000 2 925 . 112 PRO C C 176.239 0.000 1 926 . 113 LEU N N 117.993 0.000 1 927 . 113 LEU H H 8.584 0.000 1 928 . 113 LEU CA C 55.014 0.000 1 929 . 113 LEU HA H 5.573 0.000 1 930 . 113 LEU CB C 43.965 0.000 1 931 . 113 LEU HB2 H 2.299 0.000 2 932 . 113 LEU CG C 26.944 0.000 1 933 . 113 LEU HG H 1.083 0.000 1 934 . 113 LEU HD1 H 0.926 0.000 1 935 . 113 LEU HD2 H 0.901 0.000 1 936 . 113 LEU CD1 C 24.534 0.000 1 937 . 113 LEU C C 176.452 0.000 1 938 . 114 GLN N N 129.135 0.000 1 939 . 114 GLN H H 9.723 0.000 1 940 . 114 GLN CA C 54.777 0.000 1 941 . 114 GLN HA H 5.435 0.000 1 942 . 114 GLN CB C 29.244 0.000 1 943 . 114 GLN HB2 H 2.179 0.000 2 944 . 114 GLN HB3 H 2.248 0.000 2 945 . 114 GLN CG C 33.828 0.000 1 946 . 114 GLN HG2 H 2.391 0.000 2 947 . 114 GLN HG3 H 2.608 0.000 2 948 . 114 GLN C C 175.042 0.000 1 949 . 115 SER N N 118.524 0.000 1 950 . 115 SER H H 9.407 0.000 1 951 . 115 SER CA C 56.637 0.000 1 952 . 115 SER HA H 5.515 0.000 1 953 . 115 SER CB C 66.973 0.000 1 954 . 115 SER HB2 H 3.619 0.000 2 955 . 115 SER HB3 H 3.993 0.000 2 956 . 115 SER C C 174.814 0.000 1 957 . 116 THR N N 126.141 0.000 1 958 . 116 THR H H 8.390 0.000 1 959 . 116 THR CA C 66.140 0.000 1 960 . 116 THR HA H 5.006 0.000 1 961 . 116 THR CB C 67.235 0.000 1 962 . 116 THR HB H 4.547 0.000 1 963 . 116 THR HG2 H 1.404 0.000 1 964 . 116 THR CG2 C 22.123 0.000 1 965 . 116 THR C C 175.339 0.000 1 966 . 117 PRO CA C 64.293 0.000 1 967 . 117 PRO CB C 31.559 0.000 1 968 . 117 PRO HG3 H 2.124 0.000 2 969 . 117 PRO C C 175.351 0.000 1 970 . 118 LYS N N 110.556 0.000 1 971 . 118 LYS H H 8.251 0.000 1 972 . 118 LYS CA C 57.237 0.000 1 973 . 118 LYS HA H 3.339 0.000 1 974 . 118 LYS CB C 29.069 0.000 1 975 . 118 LYS HB2 H 1.762 0.000 2 976 . 118 LYS HB3 H 0.799 0.000 2 977 . 118 LYS CG C 23.842 0.000 1 978 . 118 LYS HG2 H 0.356 0.000 2 979 . 118 LYS HG3 H 1.614 0.000 2 980 . 118 LYS CD C 29.008 0.000 1 981 . 118 LYS HD3 H 1.075 0.000 2 982 . 118 LYS CE C 39.682 0.000 1 983 . 118 LYS HE2 H 2.457 0.000 1 984 . 118 LYS C C 173.947 0.000 1 985 . 119 LEU N N 116.075 0.000 1 986 . 119 LEU H H 7.123 0.000 1 987 . 119 LEU CA C 53.136 0.000 1 988 . 119 LEU HA H 5.458 0.000 1 989 . 119 LEU CB C 45.106 0.000 1 990 . 119 LEU HB2 H 1.263 0.000 2 991 . 119 LEU HB3 H 1.545 0.000 2 992 . 119 LEU HD1 H 0.813 0.000 1 993 . 119 LEU HD2 H 0.963 0.000 1 994 . 119 LEU CD1 C 26.253 0.000 1 995 . 119 LEU C C 175.052 0.000 1 996 . 120 TYR N N 121.831 0.000 1 997 . 120 TYR H H 8.327 0.000 1 998 . 120 TYR CA C 56.066 0.000 1 999 . 120 TYR HA H 4.205 0.000 1 1000 . 120 TYR CB C 43.369 0.000 1 1001 . 120 TYR HB2 H 1.550 0.000 2 1002 . 120 TYR HB3 H 2.083 0.000 2 1003 . 120 TYR HE1 H 7.016 0.000 1 1004 . 120 TYR HE2 H 7.016 0.000 1 1005 . 120 TYR HD1 H 6.577 0.000 1 1006 . 120 TYR HD2 H 6.577 0.000 1 1007 . 120 TYR C C 172.398 0.000 1 1008 . 121 ALA N N 123.446 0.000 1 1009 . 121 ALA H H 6.577 0.000 1 1010 . 121 ALA CA C 51.620 0.000 1 1011 . 121 ALA HA H 6.180 0.000 1 1012 . 121 ALA HB H 1.364 0.000 1 1013 . 121 ALA CB C 24.002 0.000 1 1014 . 121 ALA C C 174.897 0.000 1 1015 . 122 VAL N N 116.013 0.000 1 1016 . 122 VAL H H 8.583 0.000 1 1017 . 122 VAL CA C 58.969 0.000 1 1018 . 122 VAL HA H 5.875 0.000 1 1019 . 122 VAL CB C 36.140 0.000 1 1020 . 122 VAL HB H 2.084 0.000 1 1021 . 122 VAL HG1 H 1.133 0.000 1 1022 . 122 VAL HG2 H 1.101 0.000 1 1023 . 122 VAL CG1 C 21.088 0.000 1 1024 . 122 VAL CG2 C 20.743 0.000 1 1025 . 122 VAL C C 174.071 0.000 1 1026 . 123 MET N N 125.377 0.000 1 1027 . 123 MET H H 8.673 0.000 1 1028 . 123 MET CA C 54.794 0.000 1 1029 . 123 MET HA H 4.704 0.000 1 1030 . 123 MET CG C 34.185 0.000 1 1031 . 123 MET HG2 H 1.821 0.000 2 1032 . 123 MET C C 174.845 0.000 1 1033 . 124 LYS N N 127.493 0.000 1 1034 . 124 LYS H H 9.227 0.000 1 1035 . 124 LYS CA C 54.761 0.000 1 1036 . 124 LYS HA H 5.039 0.000 1 1037 . 124 LYS CB C 32.693 0.000 1 1038 . 124 LYS HB2 H 1.820 0.000 1 1039 . 124 LYS HB3 H 1.820 0.000 1 1040 . 124 LYS HG3 H 1.055 0.000 2 1041 . 124 LYS HE2 H 3.373 0.000 1 1042 . 124 LYS C C 174.814 0.000 1 1043 . 125 HIS N N 125.103 0.000 1 1044 . 125 HIS H H 9.209 0.000 1 1045 . 125 HIS CA C 56.355 0.000 1 1046 . 125 HIS HA H 5.075 0.000 1 1047 . 125 HIS CB C 30.961 0.000 1 1048 . 125 HIS HB2 H 2.647 0.000 2 1049 . 125 HIS HB3 H 3.217 0.000 2 1050 . 125 HIS ND1 N 129.809 0.000 1 1051 . 125 HIS HD1 H 10.108 0.000 1 1052 . 125 HIS NE2 N 114.714 0.000 1 1053 . 125 HIS HD2 H 7.651 0.000 1 1054 . 125 HIS HE1 H 6.440 0.000 1 1055 . 125 HIS HE2 H 8.406 0.000 1 1056 . 125 HIS C C 173.555 0.000 1 1057 . 126 ASN N N 125.798 0.000 1 1058 . 126 ASN H H 9.290 0.000 1 1059 . 126 ASN CA C 52.653 0.000 1 1060 . 126 ASN HA H 3.834 0.000 1 1061 . 126 ASN CB C 37.065 0.000 1 1062 . 126 ASN HB2 H 2.418 0.000 2 1063 . 126 ASN HB3 H 1.057 0.000 2 1064 . 126 ASN ND2 N 110.089 0.000 1 1065 . 126 ASN HD21 H 6.619 0.000 2 1066 . 126 ASN HD22 H 7.280 0.000 2 1067 . 126 ASN C C 173.865 0.000 1 1068 . 127 GLY H H 8.173 0.000 1 1069 . 127 GLY CA C 46.475 0.000 1 1070 . 127 GLY HA2 H 3.359 0.000 2 1071 . 127 GLY HA3 H 3.865 0.000 2 1072 . 127 GLY C C 173.514 0.000 1 1073 . 128 LYS N N 119.267 0.000 1 1074 . 128 LYS H H 7.415 0.000 1 1075 . 128 LYS CA C 54.188 0.000 1 1076 . 128 LYS HA H 5.066 0.000 1 1077 . 128 LYS CB C 37.295 0.000 1 1078 . 128 LYS HB2 H 1.325 0.000 2 1079 . 128 LYS HB3 H 1.745 0.000 2 1080 . 128 LYS C C 174.970 0.000 1 1081 . 129 ILE N N 118.793 0.000 1 1082 . 129 ILE H H 8.198 0.000 1 1083 . 129 ILE CA C 59.585 0.000 1 1084 . 129 ILE HA H 5.159 0.000 1 1085 . 129 ILE CB C 39.184 0.000 1 1086 . 129 ILE HB H 1.770 0.000 1 1087 . 129 ILE HG2 H 0.699 0.000 1 1088 . 129 ILE CG2 C 17.299 0.000 1 1089 . 129 ILE CG1 C 25.908 0.000 1 1090 . 129 ILE HG12 H 0.839 0.000 1 1091 . 129 ILE HG13 H 0.875 0.000 1 1092 . 129 ILE C C 175.992 0.000 1 1093 . 130 TYR N N 128.723 0.000 1 1094 . 130 TYR H H 10.076 0.000 1 1095 . 130 TYR CA C 56.894 0.000 1 1096 . 130 TYR HA H 5.432 0.000 1 1097 . 130 TYR CB C 42.666 0.000 1 1098 . 130 TYR HB2 H 2.570 0.000 2 1099 . 130 TYR HB3 H 2.973 0.000 2 1100 . 130 TYR HE1 H 6.816 0.000 1 1101 . 130 TYR HE2 H 6.816 0.000 1 1102 . 130 TYR HD1 H 6.953 0.000 1 1103 . 130 TYR HD2 H 6.953 0.000 1 1104 . 130 TYR C C 175.820 0.000 1 1105 . 131 THR N N 109.276 0.000 1 1106 . 131 THR H H 8.942 0.000 1 1107 . 131 THR CA C 59.581 0.000 1 1108 . 131 THR HA H 5.457 0.000 1 1109 . 131 THR CB C 72.748 0.000 1 1110 . 131 THR HB H 4.693 0.000 1 1111 . 131 THR HG2 H 1.547 0.000 1 1112 . 131 THR CG2 C 22.120 0.000 1 1113 . 131 THR C C 173.473 0.000 1 1114 . 132 TYR N N 117.435 0.000 1 1115 . 132 TYR H H 7.470 0.000 1 1116 . 132 TYR CA C 59.190 0.000 1 1117 . 132 TYR HA H 5.007 0.000 1 1118 . 132 TYR CB C 41.404 0.000 1 1119 . 132 TYR HB2 H 2.454 0.000 1 1120 . 132 TYR HB3 H 2.454 0.000 1 1121 . 132 TYR HH H 6.145 0.000 1 1122 . 132 TYR HE1 H 5.407 0.000 1 1123 . 132 TYR HE2 H 5.407 0.000 1 1124 . 132 TYR HD1 H 6.634 0.000 1 1125 . 132 TYR HD2 H 6.634 0.000 1 1126 . 132 TYR C C 175.516 0.000 1 1127 . 133 ASN N N 118.234 0.000 1 1128 . 133 ASN H H 9.094 0.000 1 1129 . 133 ASN CA C 52.902 0.000 1 1130 . 133 ASN HA H 4.919 0.000 1 1131 . 133 ASN CB C 43.625 0.000 1 1132 . 133 ASN HB2 H 2.577 0.000 2 1133 . 133 ASN HB3 H 2.353 0.000 2 1134 . 133 ASN ND2 N 114.170 0.000 1 1135 . 133 ASN HD21 H 7.505 0.000 2 1136 . 133 ASN HD22 H 7.094 0.000 2 1137 . 133 ASN C C 172.652 0.000 1 1138 . 134 GLY N N 107.912 0.000 1 1139 . 134 GLY H H 8.052 0.000 1 1140 . 134 GLY CA C 44.882 0.000 1 1141 . 134 GLY HA2 H 3.869 0.000 2 1142 . 134 GLY HA3 H 3.831 0.000 2 1143 . 134 GLY C C 173.146 0.000 1 1144 . 135 GLU N N 125.347 0.000 1 1145 . 135 GLU H H 8.981 0.000 1 1146 . 135 GLU CA C 53.830 0.000 1 1147 . 135 GLU HA H 5.689 0.000 1 1148 . 135 GLU CB C 31.973 0.000 1 1149 . 135 GLU HB2 H 2.136 0.000 1 1150 . 135 GLU HB3 H 2.136 0.000 1 1151 . 135 GLU CG C 35.894 0.000 1 1152 . 135 GLU HG2 H 2.405 0.000 1 1153 . 135 GLU HG3 H 2.405 0.000 1 1154 . 135 GLU C C 177.086 0.000 1 1155 . 136 THR N N 119.617 0.000 1 1156 . 136 THR H H 9.040 0.000 1 1157 . 136 THR CA C 61.349 0.000 1 1158 . 136 THR HA H 4.667 0.000 1 1159 . 136 THR CB C 67.296 0.000 1 1160 . 136 THR HB H 5.101 0.000 1 1161 . 136 THR HG2 H 1.767 0.000 1 1162 . 136 THR CG2 C 22.812 0.000 1 1163 . 136 THR C C 172.543 0.000 1 1164 . 137 PRO CA C 63.209 0.000 1 1165 . 137 PRO HA H 4.949 0.000 1 1166 . 137 PRO CB C 30.620 0.000 1 1167 . 137 PRO HB3 H 1.708 0.000 2 1168 . 137 PRO HG2 H 2.088 0.000 2 1169 . 137 PRO HG3 H 1.668 0.000 2 1170 . 137 PRO HD2 H 3.718 0.000 2 1171 . 137 PRO HD3 H 3.423 0.000 2 1172 . 137 PRO C C 173.266 0.000 1 1173 . 138 ASN N N 122.055 0.000 1 1174 . 138 ASN H H 9.129 0.000 1 1175 . 138 ASN CA C 52.385 0.000 1 1176 . 138 ASN HA H 5.470 0.000 1 1177 . 138 ASN CB C 40.196 0.000 1 1178 . 138 ASN HB2 H 2.975 0.000 2 1179 . 138 ASN HB3 H 2.647 0.000 2 1180 . 138 ASN ND2 N 114.714 0.000 1 1181 . 138 ASN HD21 H 7.820 0.000 2 1182 . 138 ASN HD22 H 7.024 0.000 2 1183 . 138 ASN C C 176.521 0.000 1 1184 . 139 VAL N N 117.060 0.000 1 1185 . 139 VAL H H 8.750 0.000 1 1186 . 139 VAL CA C 63.515 0.000 1 1187 . 139 VAL HA H 4.493 0.000 1 1188 . 139 VAL CB C 32.998 0.000 1 1189 . 139 VAL HB H 2.922 0.000 1 1190 . 139 VAL HG1 H 1.083 0.000 1 1191 . 139 VAL HG2 H 0.965 0.000 1 1192 . 139 VAL CG1 C 23.809 0.000 1 1193 . 139 VAL CG2 C 23.497 0.000 1 1194 . 139 VAL C C 176.425 0.000 1 1195 . 140 THR N N 112.010 0.000 1 1196 . 140 THR H H 8.632 0.000 1 1197 . 140 THR CA C 59.689 0.000 1 1198 . 140 THR HA H 4.758 0.000 1 1199 . 140 THR CB C 71.383 0.000 1 1200 . 140 THR HB H 4.587 0.000 1 1201 . 140 THR HG2 H 1.327 0.000 1 1202 . 140 THR CG2 C 21.090 0.000 1 1203 . 140 THR C C 173.286 0.000 1 1204 . 141 THR N N 107.906 0.000 1 1205 . 141 THR H H 8.066 0.000 1 1206 . 141 THR CA C 59.714 0.000 1 1207 . 141 THR HA H 5.092 0.000 1 1208 . 141 THR CB C 72.995 0.000 1 1209 . 141 THR HB H 4.347 0.000 1 1210 . 141 THR HG2 H 0.533 0.000 1 1211 . 141 THR CG2 C 21.090 0.000 1 1212 . 141 THR C C 174.133 0.000 1 1213 . 142 LYS N N 119.561 0.000 1 1214 . 142 LYS H H 9.169 0.000 1 1215 . 142 LYS CA C 54.075 0.000 1 1216 . 142 LYS HA H 4.670 0.000 1 1217 . 142 LYS CB C 35.430 0.000 1 1218 . 142 LYS HB2 H 1.454 0.000 2 1219 . 142 LYS HB3 H 1.605 0.000 2 1220 . 142 LYS HG2 H 0.680 0.000 2 1221 . 142 LYS HG3 H 1.096 0.000 2 1222 . 142 LYS C C 172.925 0.000 1 1223 . 143 TYR N N 113.082 0.000 1 1224 . 143 TYR H H 7.530 0.000 1 1225 . 143 TYR HA H 5.494 0.000 1 1226 . 143 TYR CB C 40.518 0.000 1 1227 . 143 TYR HB2 H 2.575 0.000 2 1228 . 143 TYR HB3 H 1.934 0.000 2 1229 . 143 TYR HE1 H 6.724 0.000 1 1230 . 143 TYR HE2 H 6.724 0.000 1 1231 . 143 TYR HD1 H 6.548 0.000 1 1232 . 143 TYR HD2 H 6.548 0.000 1 1233 . 143 TYR C C 174.559 0.000 1 1234 . 143 TYR CA C 54.903 0.000 1 1235 . 144 TYR N N 116.775 0.000 1 1236 . 144 TYR H H 8.918 0.000 1 1237 . 144 TYR CA C 55.249 0.000 1 1238 . 144 TYR HA H 4.706 0.000 1 1239 . 144 TYR CB C 39.869 0.000 1 1240 . 144 TYR HB2 H 2.549 0.000 2 1241 . 144 TYR HB3 H 2.666 0.000 2 1242 . 144 TYR HE1 H 6.236 0.000 1 1243 . 144 TYR HE2 H 6.236 0.000 1 1244 . 144 TYR HD1 H 6.853 0.000 1 1245 . 144 TYR HD2 H 6.853 0.000 1 1246 . 144 TYR C C 178.221 0.000 1 1247 . 145 SER CA C 60.734 0.000 1 1248 . 145 SER HA H 4.365 0.000 1 1249 . 145 SER CB C 62.553 0.000 1 1250 . 145 SER HB2 H 3.961 0.000 1 1251 . 145 SER HB3 H 3.961 0.000 1 1252 . 145 SER C C 174.360 0.000 1 1253 . 146 THR N N 125.197 0.000 1 1254 . 146 THR CA C 61.456 0.000 1 1255 . 146 THR HA H 4.966 0.000 1 1256 . 146 THR CB C 72.699 0.000 1 1257 . 146 THR HG2 H 1.042 0.000 1 1258 . 146 THR HB H 3.652 0.000 1 1259 . 146 THR CG2 C 19.712 0.000 1 1260 . 146 THR C C 172.471 0.000 1 1261 . 146 THR H H 8.831 0.000 1 1262 . 147 THR N N 126.414 0.000 1 1263 . 147 THR H H 8.766 0.000 1 1264 . 147 THR CA C 63.158 0.000 1 1265 . 147 THR HA H 4.569 0.000 1 1266 . 147 THR CB C 67.502 0.000 1 1267 . 147 THR HB H 4.583 0.000 1 1268 . 147 THR HG2 H 1.233 0.000 1 1269 . 147 THR C C 174.979 0.000 1 1270 . 148 ASN N N 123.149 0.000 1 1271 . 148 ASN H H 9.431 0.000 1 1272 . 148 ASN CA C 54.116 0.000 1 1273 . 148 ASN HA H 4.009 0.000 1 1274 . 148 ASN CB C 36.458 0.000 1 1275 . 148 ASN HB2 H 3.371 0.000 1 1276 . 148 ASN HB3 H 3.371 0.000 1 1277 . 148 ASN C C 177.705 0.000 1 1278 . 149 TYR N N 117.520 0.000 1 1279 . 149 TYR H H 8.130 0.000 1 1280 . 149 TYR CA C 60.240 0.000 1 1281 . 149 TYR HA H 3.784 0.000 1 1282 . 149 TYR CB C 37.364 0.000 1 1283 . 149 TYR HB2 H 3.446 0.000 2 1284 . 149 TYR HB3 H 2.496 0.000 2 1285 . 149 TYR HE1 H 6.813 0.000 1 1286 . 149 TYR HE2 H 6.813 0.000 1 1287 . 149 TYR HD1 H 7.231 0.000 1 1288 . 149 TYR HD2 H 7.231 0.000 1 1289 . 149 TYR C C 174.357 0.000 1 1290 . 150 ASP N N 117.707 0.000 1 1291 . 150 ASP H H 8.117 0.000 1 1292 . 150 ASP CA C 54.785 0.000 1 1293 . 150 ASP HA H 3.211 0.000 1 1294 . 150 ASP CB C 38.421 0.000 1 1295 . 150 ASP HB2 H 1.733 0.000 2 1296 . 150 ASP HB3 H 2.302 0.000 2 1297 . 150 ASP C C 177.541 0.000 1 1298 . 151 SER N N 115.803 0.000 1 1299 . 151 SER H H 7.749 0.000 1 1300 . 151 SER CA C 57.769 0.000 1 1301 . 151 SER HA H 4.468 0.000 1 1302 . 151 SER CB C 64.023 0.000 1 1303 . 151 SER HB2 H 3.750 0.000 2 1304 . 151 SER HB3 H 3.988 0.000 2 1305 . 151 SER C C 174.331 0.000 1 1306 . 152 VAL N N 120.391 0.000 1 1307 . 152 VAL H H 6.723 0.000 1 1308 . 152 VAL CA C 63.685 0.000 1 1309 . 152 VAL HA H 3.619 0.000 1 1310 . 152 VAL CB C 31.712 0.000 1 1311 . 152 VAL HB H 1.808 0.000 1 1312 . 152 VAL HG1 H 0.706 0.000 1 1313 . 152 VAL HG2 H 0.892 0.000 1 1314 . 152 VAL CG1 C 20.399 0.000 1 1315 . 152 VAL CG2 C 23.498 0.000 1 1316 . 152 VAL C C 175.475 0.000 1 1317 . 153 ASN N N 128.617 0.000 1 1318 . 153 ASN H H 8.506 0.000 1 1319 . 153 ASN CA C 52.219 0.000 1 1320 . 153 ASN HA H 5.005 0.000 1 1321 . 153 ASN CB C 39.944 0.000 1 1322 . 153 ASN HB2 H 2.432 0.000 2 1323 . 153 ASN HB3 H 2.819 0.000 2 1324 . 153 ASN ND2 N 111.089 0.000 1 1325 . 153 ASN HD21 H 7.220 0.000 2 1326 . 153 ASN HD22 H 6.771 0.000 2 1327 . 153 ASN C C 174.701 0.000 1 1328 . 154 MET N N 119.288 0.000 1 1329 . 154 MET H H 8.939 0.000 1 1330 . 154 MET CA C 53.734 0.000 1 1331 . 154 MET HA H 5.599 0.000 1 1332 . 154 MET CB C 36.029 0.000 1 1333 . 154 MET HB2 H 1.498 0.000 2 1334 . 154 MET HB3 H 1.658 0.000 2 1335 . 154 MET CG C 31.880 0.000 1 1336 . 154 MET HG2 H 0.700 0.000 2 1337 . 154 MET HG3 H 2.360 0.000 2 1338 . 154 MET C C 174.690 0.000 1 1339 . 155 THR H H 9.344 0.000 1 1340 . 155 THR N N 118.892 0.000 1 1341 . 155 THR CA C 61.349 0.000 1 1342 . 155 THR HA H 4.933 0.000 1 1343 . 155 THR HB H 3.768 0.000 1 1344 . 155 THR CG2 C 21.776 0.000 1 1345 . 155 THR HG2 H 0.357 0.000 1 1346 . 155 THR CB C 69.969 0.000 1 1347 . 155 THR C C 172.849 0.000 1 1348 . 156 ALA N N 127.507 0.000 1 1349 . 156 ALA H H 8.352 0.000 1 1350 . 156 ALA CA C 50.449 0.000 1 1351 . 156 ALA HA H 4.692 0.000 1 1352 . 156 ALA HB H 1.520 0.000 1 1353 . 156 ALA CB C 21.768 0.000 1 1354 . 156 ALA C C 176.931 0.000 1 1355 . 157 PHE N N 119.935 0.000 1 1356 . 157 PHE H H 8.380 0.000 1 1357 . 157 PHE CA C 58.007 0.000 1 1358 . 157 PHE HA H 4.734 0.000 1 1359 . 157 PHE CB C 38.004 0.000 1 1360 . 157 PHE HB2 H 2.921 0.000 2 1361 . 157 PHE HB3 H 3.574 0.000 2 1362 . 157 PHE HD1 H 7.022 0.000 1 1363 . 157 PHE HD2 H 7.022 0.000 1 1364 . 157 PHE HE1 H 7.129 0.000 1 1365 . 157 PHE HE2 H 7.129 0.000 1 1366 . 157 PHE C C 173.751 0.000 1 1367 . 158 CYS N N 116.096 0.000 1 1368 . 158 CYS H H 7.986 0.000 1 1369 . 158 CYS CA C 54.197 0.000 1 1370 . 158 CYS HA H 5.027 0.000 1 1371 . 158 CYS CB C 32.169 0.000 1 1372 . 158 CYS HB2 H 3.367 0.000 1 1373 . 158 CYS HB3 H 3.367 0.000 1 1374 . 158 CYS C C 170.519 0.000 1 1375 . 159 ASP N N 118.827 0.000 1 1376 . 159 ASP H H 8.210 0.000 1 1377 . 159 ASP CA C 54.426 0.000 1 1378 . 159 ASP HA H 5.193 0.000 1 1379 . 159 ASP CB C 41.438 0.000 1 1380 . 159 ASP HB2 H 2.341 0.000 2 1381 . 159 ASP HB3 H 2.620 0.000 2 1382 . 159 ASP C C 176.188 0.000 1 1383 . 160 PHE N N 113.339 0.000 1 1384 . 160 PHE H H 8.323 0.000 1 1385 . 160 PHE CA C 55.136 0.000 1 1386 . 160 PHE HA H 6.109 0.000 1 1387 . 160 PHE CB C 43.126 0.000 1 1388 . 160 PHE HB2 H 3.070 0.000 2 1389 . 160 PHE HB3 H 3.111 0.000 2 1390 . 160 PHE HZ H 7.072 0.000 1 1391 . 160 PHE HD1 H 7.132 0.000 1 1392 . 160 PHE HD2 H 7.132 0.000 1 1393 . 160 PHE HE1 H 6.211 0.000 1 1394 . 160 PHE HE2 H 6.211 0.000 1 1395 . 160 PHE C C 172.553 0.000 1 1396 . 161 TYR N N 118.524 0.000 1 1397 . 161 TYR H H 9.847 0.000 1 1398 . 161 TYR CA C 55.477 0.000 1 1399 . 161 TYR HA H 5.556 0.000 1 1400 . 161 TYR CB C 42.592 0.000 1 1401 . 161 TYR HB2 H 2.861 0.000 2 1402 . 161 TYR HB3 H 3.050 0.000 2 1403 . 161 TYR HE1 H 6.439 0.000 1 1404 . 161 TYR HE2 H 6.439 0.000 1 1405 . 161 TYR HD1 H 6.856 0.000 1 1406 . 161 TYR HD2 H 6.856 0.000 1 1407 . 161 TYR C C 175.413 0.000 1 1408 . 162 ILE N N 120.972 0.000 1 1409 . 162 ILE H H 9.312 0.000 1 1410 . 162 ILE CA C 59.340 0.000 1 1411 . 162 ILE HA H 5.804 0.000 1 1412 . 162 ILE CB C 39.643 0.000 1 1413 . 162 ILE HB H 2.253 0.000 1 1414 . 162 ILE HG2 H 1.079 0.000 1 1415 . 162 ILE CG2 C 18.333 0.000 1 1416 . 162 ILE CG1 C 27.630 0.000 1 1417 . 162 ILE HG12 H 1.506 0.000 1 1418 . 162 ILE HG13 H 1.731 0.000 1 1419 . 162 ILE HD1 H 0.871 0.000 1 1420 . 162 ILE CD1 C 17.644 0.000 1 1421 . 162 ILE C C 176.703 0.000 1 1422 . 163 ILE N N 128.319 0.000 1 1423 . 163 ILE H H 9.576 0.000 1 1424 . 163 ILE CA C 58.222 0.000 1 1425 . 163 ILE HA H 5.300 0.000 1 1426 . 163 ILE CB C 43.858 0.000 1 1427 . 163 ILE HB H 1.927 0.000 1 1428 . 163 ILE HG2 H 1.133 0.000 1 1429 . 163 ILE CG2 C 16.267 0.000 1 1430 . 163 ILE CG1 C 27.630 0.000 1 1431 . 163 ILE HG12 H 1.432 0.000 1 1432 . 163 ILE HG13 H 1.801 0.000 1 1433 . 163 ILE HD1 H 0.917 0.000 1 1434 . 163 ILE CD1 C 14.890 0.000 1 1435 . 163 ILE C C 173.390 0.000 1 1436 . 164 PRO CA C 63.171 0.000 1 1437 . 164 PRO HA H 4.057 0.000 1 1438 . 164 PRO CB C 32.212 0.000 1 1439 . 164 PRO HB2 H 2.755 0.000 2 1440 . 164 PRO HB3 H 1.979 0.000 2 1441 . 164 PRO C C 177.808 0.000 1 1442 . 165 ARG N N 121.988 0.000 1 1443 . 165 ARG H H 8.036 0.000 1 1444 . 165 ARG CA C 59.700 0.000 1 1445 . 165 ARG HA H 3.818 0.000 1 1446 . 165 ARG CB C 29.075 0.000 1 1447 . 165 ARG HB2 H 1.454 0.000 2 1448 . 165 ARG HB3 H 1.488 0.000 2 1449 . 165 ARG HG2 H 1.335 0.000 1 1450 . 165 ARG HG3 H 1.335 0.000 1 1451 . 165 ARG C C 178.242 0.000 1 1452 . 166 GLU N N 119.569 0.000 1 1453 . 166 GLU H H 9.438 0.000 1 1454 . 166 GLU CA C 59.219 0.000 1 1455 . 166 GLU HA H 4.075 0.000 1 1456 . 166 GLU CB C 28.750 0.000 1 1457 . 166 GLU HB2 H 2.064 0.000 1 1458 . 166 GLU HB3 H 2.064 0.000 1 1459 . 166 GLU CG C 36.932 0.000 1 1460 . 166 GLU HG2 H 2.321 0.000 2 1461 . 166 GLU HG3 H 2.458 0.000 2 1462 . 166 GLU C C 177.499 0.000 1 1463 . 167 GLU N N 118.047 0.000 1 1464 . 167 GLU H H 7.951 0.000 1 1465 . 167 GLU CA C 54.146 0.000 1 1466 . 167 GLU HA H 4.859 0.000 1 1467 . 167 GLU CB C 27.756 0.000 1 1468 . 167 GLU HB2 H 2.483 0.000 2 1469 . 167 GLU HB3 H 1.777 0.000 2 1470 . 167 GLU CG C 34.862 0.000 1 1471 . 167 GLU HG2 H 2.161 0.000 2 1472 . 167 GLU HG3 H 2.297 0.000 2 1473 . 167 GLU C C 176.621 0.000 1 1474 . 168 GLU N N 122.608 0.000 1 1475 . 168 GLU H H 7.806 0.000 1 1476 . 168 GLU CA C 60.058 0.000 1 1477 . 168 GLU HA H 3.619 0.000 1 1478 . 168 GLU CB C 30.228 0.000 1 1479 . 168 GLU HB2 H 2.810 0.000 2 1480 . 168 GLU HB3 H 2.000 0.000 2 1481 . 168 GLU CG C 26.597 0.000 1 1482 . 168 GLU HG2 H 2.302 0.000 2 1483 . 168 GLU HG3 H 2.464 0.000 2 1484 . 168 GLU C C 176.838 0.000 1 1485 . 169 SER N N 113.354 0.000 1 1486 . 169 SER H H 9.006 0.000 1 1487 . 169 SER CA C 61.692 0.000 1 1488 . 169 SER HA H 3.853 0.000 1 1489 . 169 SER CB C 62.019 0.000 1 1490 . 169 SER HB2 H 3.447 0.000 1 1491 . 169 SER HB3 H 3.447 0.000 1 1492 . 169 SER C C 174.752 0.000 1 1493 . 170 THR N N 121.241 0.000 1 1494 . 170 THR H H 7.568 0.000 1 1495 . 170 THR CA C 65.560 0.000 1 1496 . 170 THR HA H 3.678 0.000 1 1497 . 170 THR CB C 67.920 0.000 1 1498 . 170 THR HB H 4.196 0.000 1 1499 . 170 THR HG2 H 0.829 0.000 1 1500 . 170 THR CG2 C 21.776 0.000 1 1501 . 170 THR C C 173.679 0.000 1 1502 . 171 CYS N N 121.245 0.000 1 1503 . 171 CYS H H 7.193 0.000 1 1504 . 171 CYS CA C 62.776 0.000 1 1505 . 171 CYS HA H 3.437 0.000 1 1506 . 171 CYS CB C 25.734 0.000 1 1507 . 171 CYS HB2 H 2.095 0.000 2 1508 . 171 CYS HB3 H 2.891 0.000 2 1509 . 171 CYS C C 175.392 0.000 1 1510 . 172 THR N N 115.571 0.000 1 1511 . 172 THR H H 8.837 0.000 1 1512 . 172 THR CA C 65.594 0.000 1 1513 . 172 THR HA H 3.180 0.000 1 1514 . 172 THR CB C 68.738 0.000 1 1515 . 172 THR HB H 4.104 0.000 1 1516 . 172 THR HG2 H 1.144 0.000 1 1517 . 172 THR CG2 C 22.467 0.000 1 1518 . 172 THR C C 174.360 0.000 1 1519 . 173 GLU N N 121.498 0.000 1 1520 . 173 GLU H H 7.287 0.000 1 1521 . 173 GLU CA C 59.047 0.000 1 1522 . 173 GLU HA H 4.071 0.000 1 1523 . 173 GLU CB C 28.008 0.000 1 1524 . 173 GLU HB2 H 1.994 0.000 2 1525 . 173 GLU HB3 H 2.133 0.000 2 1526 . 173 GLU CG C 34.173 0.000 1 1527 . 173 GLU HG2 H 2.263 0.000 2 1528 . 173 GLU HG3 H 2.489 0.000 2 1529 . 173 GLU C C 178.810 0.000 1 1530 . 174 TYR N N 120.136 0.000 1 1531 . 174 TYR H H 7.698 0.000 1 1532 . 174 TYR CA C 56.186 0.000 1 1533 . 174 TYR HA H 4.756 0.000 1 1534 . 174 TYR CB C 35.387 0.000 1 1535 . 174 TYR HB2 H 2.628 0.000 2 1536 . 174 TYR HB3 H 2.955 0.000 2 1537 . 174 TYR HE1 H 6.576 0.000 1 1538 . 174 TYR HE2 H 6.576 0.000 1 1539 . 174 TYR HD1 H 6.735 0.000 1 1540 . 174 TYR HD2 H 6.735 0.000 1 1541 . 174 TYR C C 178.936 0.000 1 1542 . 175 ILE N N 120.439 0.000 1 1543 . 175 ILE H H 8.473 0.000 1 1544 . 175 ILE CA C 62.172 0.000 1 1545 . 175 ILE HA H 3.287 0.000 1 1546 . 175 ILE CB C 33.689 0.000 1 1547 . 175 ILE HB H 1.594 0.000 1 1548 . 175 ILE HG2 H 0.428 0.000 1 1549 . 175 ILE CG2 C 17.644 0.000 1 1550 . 175 ILE CG1 C 24.876 0.000 1 1551 . 175 ILE HG12 H -0.373 0.000 1 1552 . 175 ILE HG13 H 1.006 0.000 1 1553 . 175 ILE HD1 H -0.179 0.000 1 1554 . 175 ILE CD1 C 9.036 0.000 1 1555 . 175 ILE C C 178.066 0.000 1 1556 . 176 ASN N N 113.114 0.000 1 1557 . 176 ASN H H 8.124 0.000 1 1558 . 176 ASN CA C 55.852 0.000 1 1559 . 176 ASN HA H 4.560 0.000 1 1560 . 176 ASN CB C 39.883 0.000 1 1561 . 176 ASN HB2 H 2.836 0.000 2 1562 . 176 ASN HB3 H 2.315 0.000 2 1563 . 176 ASN ND2 N 113.082 0.000 1 1564 . 176 ASN HD21 H 6.935 0.000 2 1565 . 176 ASN HD22 H 7.351 0.000 2 1566 . 176 ASN C C 177.083 0.000 1 1567 . 177 ASN N N 113.705 0.000 1 1568 . 177 ASN H H 8.387 0.000 1 1569 . 177 ASN CA C 54.078 0.000 1 1570 . 177 ASN HA H 5.007 0.000 1 1571 . 177 ASN CB C 42.132 0.000 1 1572 . 177 ASN HB2 H 2.921 0.000 1 1573 . 177 ASN HB3 H 2.921 0.000 1 1574 . 177 ASN ND2 N 116.075 0.000 1 1575 . 177 ASN HD21 H 7.019 0.000 2 1576 . 177 ASN HD22 H 7.838 0.000 2 1577 . 177 ASN C C 176.240 0.000 1 1578 . 178 GLY N N 113.349 0.000 1 1579 . 178 GLY H H 9.339 0.000 1 1580 . 178 GLY CA C 44.180 0.000 1 1581 . 178 GLY HA2 H 3.680 0.000 2 1582 . 178 GLY HA3 H 4.616 0.000 2 1583 . 178 GLY C C 172.295 0.000 1 1584 . 179 LEU N N 118.766 0.000 1 1585 . 179 LEU H H 7.928 0.000 1 1586 . 179 LEU CA C 52.793 0.000 1 1587 . 179 LEU HA H 3.716 0.000 1 1588 . 179 LEU CB C 40.165 0.000 1 1589 . 179 LEU HB2 H 1.085 0.000 2 1590 . 179 LEU HB3 H 1.343 0.000 2 1591 . 179 LEU CG C 26.597 0.000 1 1592 . 179 LEU HG H 1.388 0.000 1 1593 . 179 LEU HD1 H 0.548 0.000 1 1594 . 179 LEU HD2 H 0.028 0.000 1 1595 . 179 LEU CD1 C 24.876 0.000 1 1596 . 179 LEU CD2 C 22.465 0.000 1 1597 . 179 LEU C C 175.124 0.000 1 stop_ save_