data_7268 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Extracellular Domain of Truncated Cadherin ; _BMRB_accession_number 7268 _BMRB_flat_file_name bmr7268.str _Entry_type original _Submission_date 2006-08-18 _Accession_date 2006-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bang Eunjung . . 2 Haussinger Daniel . . 3 Stetefeld Joerg . . 4 Ahrens Thomas . . 5 Dames Sonja A. . 6 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 585 "13C chemical shifts" 450 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2007-06-12 update author 'Update the shifts' 2007-01-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N chemical shift assignments for the N-terminal extracellular domain of T-cadherin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17180550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bang Eunjung . . 2 Haussinger Daniel . . 3 Stetefeld Joerg . . 4 Ahrens Thomas . . 5 Grzesiek Stephan . . 6 Dames Sonja A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 38 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 179 _Year 2007 _Details . loop_ _Keyword cadherin CDH13 'cell adhesion' H-cadherin T-cadherin truncated stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TCAD1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TCAD1 monomer' $TCAD1 stop_ _System_molecular_weight 11741 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'N-terminal extracellular domain of truncated cadherin' save_ ######################## # Monomeric polymers # ######################## save_TCAD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal extracellular domain of truncated cadherin' _Molecular_mass 11741 _Mol_thiol_state 'not present' _Details ; A second set of resonances indicates the presence of a second conformation. Mass spectrometry and polyacryl gel electrophoresis show no heterogenity of the sample. A sample that was first unfolded with 8M urea and then refolded showed NMR spectra very similar to the native ones. ; ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; SIVVSPILIPENQRQPFPRD VGKVVDSDRPERSKFRLTGK GVDQEPKGIFRINENTGSVS VTRTLDREVIAVYQLFVETT DVNGKTLEGPVPLEVIVIDQ NDNRP ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ILE 3 VAL 4 VAL 5 SER 6 PRO 7 ILE 8 LEU 9 ILE 10 PRO 11 GLU 12 ASN 13 GLN 14 ARG 15 GLN 16 PRO 17 PHE 18 PRO 19 ARG 20 ASP 21 VAL 22 GLY 23 LYS 24 VAL 25 VAL 26 ASP 27 SER 28 ASP 29 ARG 30 PRO 31 GLU 32 ARG 33 SER 34 LYS 35 PHE 36 ARG 37 LEU 38 THR 39 GLY 40 LYS 41 GLY 42 VAL 43 ASP 44 GLN 45 GLU 46 PRO 47 LYS 48 GLY 49 ILE 50 PHE 51 ARG 52 ILE 53 ASN 54 GLU 55 ASN 56 THR 57 GLY 58 SER 59 VAL 60 SER 61 VAL 62 THR 63 ARG 64 THR 65 LEU 66 ASP 67 ARG 68 GLU 69 VAL 70 ILE 71 ALA 72 VAL 73 TYR 74 GLN 75 LEU 76 PHE 77 VAL 78 GLU 79 THR 80 THR 81 ASP 82 VAL 83 ASN 84 GLY 85 LYS 86 THR 87 LEU 88 GLU 89 GLY 90 PRO 91 VAL 92 PRO 93 LEU 94 GLU 95 VAL 96 ILE 97 VAL 98 ILE 99 ASP 100 GLN 101 ASN 102 ASP 103 ASN 104 ARG 105 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2V37 "Solution Structure Of The N-Terminal Extracellular Domain Of Human T-Cadherin" 100.00 105 100.00 100.00 1.02e-65 DBJ BAA32411 "H-cadherin [Homo sapiens]" 100.00 713 100.00 100.00 1.91e-61 DBJ BAG10735 "cadherin-13 precursor [synthetic construct]" 100.00 713 100.00 100.00 1.91e-61 DBJ BAH12826 "unnamed protein product [Homo sapiens]" 79.05 674 98.80 100.00 1.85e-45 DBJ BAH14247 "unnamed protein product [Homo sapiens]" 100.00 760 100.00 100.00 1.84e-61 EMBL CAH92850 "hypothetical protein [Pongo abelii]" 100.00 713 100.00 100.00 1.89e-61 GB AAA35624 "cadherin-13 [Homo sapiens]" 100.00 713 100.00 100.00 1.91e-61 GB AAB18911 "H-cadherin [Homo sapiens]" 100.00 713 100.00 100.00 1.91e-61 GB AAB18912 "H-cadherin [Homo sapiens]" 100.00 713 100.00 100.00 1.91e-61 GB AAH28624 "Cadherin 13, H-cadherin (heart) [Homo sapiens]" 100.00 713 99.05 100.00 3.14e-61 GB AAH30653 "Cadherin 13, H-cadherin (heart) [Homo sapiens]" 100.00 713 99.05 100.00 3.14e-61 REF NP_001103282 "cadherin-13 precursor [Equus caballus]" 100.00 712 97.14 97.14 1.81e-59 REF NP_001126665 "cadherin-13 precursor [Pongo abelii]" 100.00 713 100.00 100.00 1.89e-61 REF NP_001207417 "cadherin-13 isoform 2 [Homo sapiens]" 100.00 760 100.00 100.00 2.39e-61 REF NP_001207418 "cadherin-13 isoform 3 precursor [Homo sapiens]" 79.05 674 98.80 100.00 1.85e-45 REF NP_001248 "cadherin-13 isoform 1 preproprotein [Homo sapiens]" 100.00 713 100.00 100.00 1.91e-61 SP P55290 "RecName: Full=Cadherin-13; AltName: Full=Heart cadherin; Short=H-cadherin; AltName: Full=P105; AltName: Full=Truncated cadherin" 100.00 713 100.00 100.00 1.91e-61 SP Q5R5W6 "RecName: Full=Cadherin-13; Flags: Precursor [Pongo abelii]" 100.00 713 100.00 100.00 1.89e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TCAD1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $TCAD1 'recombinant technology' . . . . . 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 $TCAD1 0.6 mM '[U-98% 13C; U-99% 15N]' TRIS 5.0 mM . NaCl 10.0 mM . EDTA 1.0 mM . TCEP 1.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_DRX_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label . save_ save_3D_CCONH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH-TOCSY' _Sample_label . save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label . save_ save_3D_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.8 0.02 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 water H 1 protons ppm 4.773 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'TCAD1 monomer' _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 1 SER HA H 4.186 0.02 1 2 1 1 SER HB2 H 3.945 0.02 2 3 1 1 SER HB3 H 3.809 0.02 2 4 1 1 SER C C 170.743 0.1 1 5 1 1 SER CA C 56.471 0.1 1 6 1 1 SER CB C 62.651 0.1 1 7 2 2 ILE H H 9.413 0.02 1 8 2 2 ILE HA H 4.197 0.02 1 9 2 2 ILE HB H 1.597 0.02 1 10 2 2 ILE HG12 H 1.726 0.02 2 11 2 2 ILE HG13 H 0.785 0.02 2 12 2 2 ILE HG2 H 0.678 0.02 1 13 2 2 ILE HD1 H 0.854 0.02 1 14 2 2 ILE C C 176.136 0.1 1 15 2 2 ILE CA C 63.406 0.1 1 16 2 2 ILE CB C 38.920 0.1 1 17 2 2 ILE CG1 C 29.550 0.1 1 18 2 2 ILE CG2 C 18.248 0.1 1 19 2 2 ILE CD1 C 14.281 0.1 1 20 2 2 ILE N N 125.629 0.1 1 21 3 3 VAL H H 9.261 0.02 1 22 3 3 VAL HA H 4.218 0.02 1 23 3 3 VAL HB H 1.916 0.02 1 24 3 3 VAL HG1 H 0.913 0.02 4 25 3 3 VAL HG2 H 0.850 0.02 4 26 3 3 VAL C C 175.900 0.1 1 27 3 3 VAL CA C 62.448 0.1 1 28 3 3 VAL CB C 33.614 0.1 1 29 3 3 VAL CG1 C 20.956 0.1 2 30 3 3 VAL CG2 C 21.176 0.1 2 31 3 3 VAL N N 130.723 0.1 1 32 4 4 VAL H H 8.478 0.02 1 33 4 4 VAL HA H 4.620 0.02 1 34 4 4 VAL HB H 2.058 0.02 1 35 4 4 VAL HG1 H 0.834 0.02 1 36 4 4 VAL HG2 H 0.799 0.02 1 37 4 4 VAL C C 174.718 0.1 1 38 4 4 VAL CA C 59.867 0.1 1 39 4 4 VAL CB C 34.745 0.1 1 40 4 4 VAL CG1 C 19.482 0.1 1 41 4 4 VAL CG2 C 22.633 0.1 1 42 4 4 VAL N N 122.716 0.1 1 43 5 5 SER H H 8.302 0.02 1 44 5 5 SER HA H 4.858 0.02 1 45 5 5 SER HB2 H 3.838 0.02 2 46 5 5 SER HB3 H 3.709 0.02 2 47 5 5 SER CA C 56.197 0.1 1 48 5 5 SER CB C 64.170 0.1 1 49 5 5 SER N N 119.176 0.1 1 50 6 6 PRO HA H 4.599 0.02 1 51 6 6 PRO HB2 H 2.146 0.02 2 52 6 6 PRO HB3 H 1.615 0.02 2 53 6 6 PRO HG2 H 2.003 0.02 2 54 6 6 PRO HD2 H 3.800 0.02 2 55 6 6 PRO HD3 H 3.597 0.02 2 56 6 6 PRO C C 176.724 0.1 1 57 6 6 PRO CA C 63.686 0.1 1 58 6 6 PRO CB C 32.069 0.1 1 59 6 6 PRO CG C 27.508 0.1 1 60 6 6 PRO CD C 50.586 0.1 1 61 7 7 ILE H H 8.583 0.02 1 62 7 7 ILE HA H 4.091 0.02 1 63 7 7 ILE HB H 1.660 0.02 1 64 7 7 ILE HG12 H 1.770 0.02 2 65 7 7 ILE HG13 H 0.954 0.02 2 66 7 7 ILE HG2 H 0.641 0.02 1 67 7 7 ILE HD1 H 0.495 0.02 1 68 7 7 ILE C C 173.325 0.1 1 69 7 7 ILE CA C 61.079 0.1 1 70 7 7 ILE CB C 39.530 0.1 1 71 7 7 ILE CG1 C 27.451 0.1 1 72 7 7 ILE CG2 C 16.861 0.1 1 73 7 7 ILE CD1 C 13.173 0.1 1 74 7 7 ILE N N 125.150 0.1 1 75 8 8 LEU H H 8.491 0.02 1 76 8 8 LEU HA H 5.322 0.02 1 77 8 8 LEU HB2 H 1.694 0.02 1 78 8 8 LEU HB3 H 1.303 0.02 1 79 8 8 LEU HG H 1.603 0.02 1 80 8 8 LEU HD1 H 0.831 0.02 4 81 8 8 LEU HD2 H 0.782 0.02 4 82 8 8 LEU C C 177.343 0.1 1 83 8 8 LEU CA C 53.782 0.1 1 84 8 8 LEU CB C 42.222 0.1 1 85 8 8 LEU CG C 28.471 0.1 1 86 8 8 LEU CD1 C 24.853 0.1 2 87 8 8 LEU CD2 C 24.782 0.1 2 88 8 8 LEU N N 128.850 0.1 1 89 9 9 ILE H H 9.057 0.02 1 90 9 9 ILE HA H 4.663 0.02 1 91 9 9 ILE HB H 1.582 0.02 1 92 9 9 ILE HG12 H 1.507 0.02 2 93 9 9 ILE HG13 H 0.831 0.02 2 94 9 9 ILE HG2 H 0.956 0.02 1 95 9 9 ILE HD1 H 0.837 0.02 1 96 9 9 ILE CA C 57.860 0.1 1 97 9 9 ILE CB C 42.333 0.1 1 98 9 9 ILE CG1 C 27.453 0.1 1 99 9 9 ILE CG2 C 16.455 0.1 1 100 9 9 ILE CD1 C 16.622 0.1 1 101 9 9 ILE N N 124.193 0.1 1 102 10 10 PRO HA H 4.440 0.02 1 103 10 10 PRO HB2 H 2.233 0.02 2 104 10 10 PRO HB3 H 1.913 0.02 2 105 10 10 PRO HG2 H 2.128 0.02 2 106 10 10 PRO HG3 H 1.913 0.02 2 107 10 10 PRO HD2 H 3.757 0.02 2 108 10 10 PRO HD3 H 3.706 0.02 2 109 10 10 PRO C C 176.626 0.1 1 110 10 10 PRO CA C 62.418 0.1 1 111 10 10 PRO CB C 32.597 0.1 1 112 10 10 PRO CG C 27.983 0.1 1 113 10 10 PRO CD C 50.917 0.1 1 114 11 11 GLU H H 8.366 0.02 1 115 11 11 GLU HA H 4.057 0.02 1 116 11 11 GLU HB2 H 2.270 0.02 2 117 11 11 GLU HB3 H 1.880 0.02 2 118 11 11 GLU HG2 H 2.489 0.02 2 119 11 11 GLU HG3 H 2.189 0.02 2 120 11 11 GLU C C 175.229 0.1 1 121 11 11 GLU CA C 55.908 0.1 1 122 11 11 GLU CB C 30.161 0.1 1 123 11 11 GLU CG C 35.306 0.1 1 124 11 11 GLU N N 120.044 0.1 1 125 12 12 ASN H H 8.852 0.02 1 126 12 12 ASN HA H 4.435 0.02 1 127 12 12 ASN HB2 H 3.012 0.02 2 128 12 12 ASN HB3 H 2.766 0.02 2 129 12 12 ASN HD21 H 7.467 0.02 2 130 12 12 ASN HD22 H 6.870 0.02 2 131 12 12 ASN C C 175.657 0.1 1 132 12 12 ASN CA C 54.305 0.1 1 133 12 12 ASN CB C 37.366 0.1 1 134 12 12 ASN N N 114.791 0.1 1 135 12 12 ASN ND2 N 111.824 0.1 1 136 13 13 GLN H H 9.213 0.02 1 137 13 13 GLN HA H 4.097 0.02 1 138 13 13 GLN HB2 H 2.362 0.02 2 139 13 13 GLN HB3 H 1.909 0.02 2 140 13 13 GLN HG2 H 2.755 0.02 2 141 13 13 GLN HG3 H 2.264 0.02 2 142 13 13 GLN HE21 H 7.357 0.02 2 143 13 13 GLN HE22 H 6.013 0.02 2 144 13 13 GLN C C 176.223 0.1 1 145 13 13 GLN CA C 58.077 0.1 1 146 13 13 GLN CB C 30.483 0.1 1 147 13 13 GLN CG C 34.988 0.1 1 148 13 13 GLN N N 118.217 0.1 1 149 13 13 GLN NE2 N 108.188 0.1 1 150 14 14 ARG H H 8.436 0.02 1 151 14 14 ARG HA H 4.438 0.02 1 152 14 14 ARG HB2 H 1.954 0.02 1 153 14 14 ARG HB3 H 1.635 0.02 1 154 14 14 ARG HG2 H 1.717 0.02 2 155 14 14 ARG HD2 H 3.183 0.02 2 156 14 14 ARG C C 175.142 0.1 1 157 14 14 ARG CA C 54.966 0.1 1 158 14 14 ARG CB C 32.326 0.1 1 159 14 14 ARG CG C 27.416 0.1 1 160 14 14 ARG CD C 43.170 0.1 1 161 14 14 ARG N N 121.490 0.1 1 162 15 15 GLN H H 8.063 0.02 1 163 15 15 GLN HA H 3.302 0.02 1 164 15 15 GLN HB2 H 2.085 0.02 2 165 15 15 GLN HB3 H 1.960 0.02 2 166 15 15 GLN HG2 H 2.517 0.02 2 167 15 15 GLN HE21 H 7.671 0.02 2 168 15 15 GLN HE22 H 7.022 0.02 2 169 15 15 GLN CA C 55.104 0.1 1 170 15 15 GLN CB C 27.152 0.1 1 171 15 15 GLN CG C 33.307 0.1 1 172 15 15 GLN N N 118.001 0.1 1 173 15 15 GLN NE2 N 111.961 0.1 1 174 16 16 PRO HA H 4.551 0.02 1 175 16 16 PRO HB2 H 2.271 0.02 2 176 16 16 PRO HB3 H 1.950 0.02 2 177 16 16 PRO HG2 H 2.080 0.02 2 178 16 16 PRO HG3 H 1.950 0.02 2 179 16 16 PRO HD2 H 3.302 0.02 2 180 16 16 PRO HD3 H 3.251 0.02 2 181 16 16 PRO C C 173.732 0.1 1 182 16 16 PRO CA C 61.979 0.1 1 183 16 16 PRO CB C 35.314 0.1 1 184 16 16 PRO CG C 27.200 0.1 1 185 16 16 PRO CD C 55.104 0.1 1 186 17 17 PHE H H 8.122 0.02 1 187 17 17 PHE HA H 4.272 0.02 1 188 17 17 PHE HB2 H 2.844 0.02 1 189 17 17 PHE HB3 H 2.422 0.02 1 190 17 17 PHE HD1 H 6.989 0.02 3 191 17 17 PHE HE1 H 6.760 0.02 3 192 17 17 PHE CA C 56.524 0.1 1 193 17 17 PHE CB C 41.594 0.1 1 194 17 17 PHE CD1 C 131.090 0.1 3 195 17 17 PHE CE1 C 130.329 0.1 3 196 17 17 PHE N N 116.702 0.1 1 197 18 18 PRO HA H 5.180 0.02 1 198 18 18 PRO HB2 H 2.129 0.02 2 199 18 18 PRO HB3 H 2.068 0.02 2 200 18 18 PRO HG2 H 1.844 0.02 2 201 18 18 PRO HG3 H 1.785 0.02 2 202 18 18 PRO HD2 H 3.568 0.02 2 203 18 18 PRO CA C 62.271 0.1 1 204 18 18 PRO CB C 35.845 0.1 1 205 18 18 PRO CG C 25.268 0.1 1 206 18 18 PRO CD C 50.939 0.1 1 207 19 19 ARG H H 8.544 0.02 1 208 19 19 ARG HA H 4.700 0.02 1 209 19 19 ARG HB2 H 1.723 0.02 2 210 19 19 ARG HB3 H 1.582 0.02 2 211 19 19 ARG HG2 H 1.507 0.02 2 212 19 19 ARG HG3 H 1.456 0.02 2 213 19 19 ARG HD2 H 3.007 0.02 2 214 19 19 ARG HD3 H 2.854 0.02 2 215 19 19 ARG C C 175.185 0.1 1 216 19 19 ARG CA C 54.758 0.1 1 217 19 19 ARG CB C 33.809 0.1 1 218 19 19 ARG CG C 27.539 0.1 1 219 19 19 ARG CD C 42.987 0.1 1 220 19 19 ARG N N 118.523 0.1 1 221 20 20 ASP H H 8.913 0.02 1 222 20 20 ASP HA H 4.841 0.02 1 223 20 20 ASP HB2 H 2.675 0.02 2 224 20 20 ASP HB3 H 2.565 0.02 2 225 20 20 ASP C C 177.651 0.1 1 226 20 20 ASP CA C 55.514 0.1 1 227 20 20 ASP CB C 40.416 0.1 1 228 20 20 ASP N N 125.313 0.1 1 229 21 21 VAL H H 9.340 0.02 1 230 21 21 VAL HA H 4.676 0.02 1 231 21 21 VAL HB H 2.327 0.02 1 232 21 21 VAL HG1 H 1.025 0.02 1 233 21 21 VAL HG2 H 0.671 0.02 1 234 21 21 VAL C C 175.071 0.1 1 235 21 21 VAL CA C 60.753 0.1 1 236 21 21 VAL CB C 33.672 0.1 1 237 21 21 VAL CG1 C 22.732 0.1 1 238 21 21 VAL CG2 C 18.724 0.1 1 239 21 21 VAL N N 113.689 0.1 1 240 22 22 GLY H H 7.751 0.02 1 241 22 22 GLY HA2 H 4.149 0.02 2 242 22 22 GLY HA3 H 3.900 0.02 2 243 22 22 GLY C C 171.382 0.1 1 244 22 22 GLY CA C 45.514 0.1 1 245 22 22 GLY N N 107.336 0.1 1 246 23 23 LYS H H 8.848 0.02 1 247 23 23 LYS HA H 4.891 0.02 1 248 23 23 LYS HB2 H 1.638 0.02 2 249 23 23 LYS HB3 H 1.567 0.02 2 250 23 23 LYS HG2 H 1.176 0.02 2 251 23 23 LYS HG3 H 0.986 0.02 2 252 23 23 LYS HD2 H 1.515 0.02 2 253 23 23 LYS HE2 H 2.856 0.02 2 254 23 23 LYS C C 174.129 0.1 1 255 23 23 LYS CA C 56.099 0.1 1 256 23 23 LYS CB C 35.734 0.1 1 257 23 23 LYS CG C 24.248 0.1 1 258 23 23 LYS CD C 29.477 0.1 1 259 23 23 LYS CE C 42.142 0.1 1 260 23 23 LYS N N 120.466 0.1 1 261 24 24 VAL H H 8.056 0.02 1 262 24 24 VAL HA H 3.991 0.02 1 263 24 24 VAL HB H 1.319 0.02 1 264 24 24 VAL HG1 H 0.661 0.02 1 265 24 24 VAL HG2 H 0.536 0.02 1 266 24 24 VAL C C 173.545 0.1 1 267 24 24 VAL CA C 61.686 0.1 1 268 24 24 VAL CB C 32.578 0.1 1 269 24 24 VAL CG1 C 22.615 0.1 1 270 24 24 VAL CG2 C 20.880 0.1 1 271 24 24 VAL N N 124.676 0.1 1 272 25 25 VAL H H 7.576 0.02 1 273 25 25 VAL HA H 4.221 0.02 1 274 25 25 VAL HB H 1.930 0.02 1 275 25 25 VAL HG1 H 0.892 0.02 4 276 25 25 VAL HG2 H 0.841 0.02 4 277 25 25 VAL C C 174.269 0.1 1 278 25 25 VAL CA C 60.867 0.1 1 279 25 25 VAL CB C 35.813 0.1 1 280 25 25 VAL CG1 C 20.853 0.1 2 281 25 25 VAL CG2 C 21.205 0.1 2 282 25 25 VAL N N 122.532 0.1 1 283 26 26 ASP H H 8.621 0.02 1 284 26 26 ASP HA H 4.997 0.02 1 285 26 26 ASP HB2 H 2.634 0.02 1 286 26 26 ASP HB3 H 2.398 0.02 1 287 26 26 ASP C C 177.364 0.1 1 288 26 26 ASP CA C 53.497 0.1 1 289 26 26 ASP CB C 42.506 0.1 1 290 26 26 ASP N N 122.498 0.1 1 291 27 27 SER H H 8.954 0.02 1 292 27 27 SER HA H 4.210 0.02 1 293 27 27 SER HB2 H 3.970 0.02 2 294 27 27 SER HB3 H 3.817 0.02 2 295 27 27 SER C C 174.420 0.1 1 296 27 27 SER CA C 60.224 0.1 1 297 27 27 SER CB C 63.524 0.1 1 298 27 27 SER N N 120.886 0.1 1 299 28 28 ASP H H 8.467 0.02 1 300 28 28 ASP HA H 4.760 0.02 1 301 28 28 ASP HB2 H 2.706 0.02 2 302 28 28 ASP HB3 H 2.351 0.02 2 303 28 28 ASP C C 175.064 0.1 1 304 28 28 ASP CA C 53.622 0.1 1 305 28 28 ASP CB C 41.591 0.1 1 306 28 28 ASP N N 121.319 0.1 1 307 29 29 ARG H H 7.291 0.02 1 308 29 29 ARG HA H 4.313 0.02 1 309 29 29 ARG HB2 H 1.758 0.02 1 310 29 29 ARG HB3 H 1.655 0.02 1 311 29 29 ARG HG2 H 1.600 0.02 2 312 29 29 ARG HG3 H 1.225 0.02 2 313 29 29 ARG HD2 H 2.898 0.02 2 314 29 29 ARG HD3 H 2.741 0.02 2 315 29 29 ARG CA C 54.361 0.1 1 316 29 29 ARG CB C 30.013 0.1 1 317 29 29 ARG CG C 26.161 0.1 1 318 29 29 ARG CD C 43.818 0.1 1 319 29 29 ARG N N 121.943 0.1 1 320 30 30 PRO HA H 4.466 0.02 1 321 30 30 PRO HB2 H 2.336 0.02 2 322 30 30 PRO HB3 H 1.708 0.02 2 323 30 30 PRO HG2 H 1.994 0.02 2 324 30 30 PRO HG3 H 1.845 0.02 2 325 30 30 PRO HD2 H 3.967 0.02 2 326 30 30 PRO HD3 H 3.327 0.02 2 327 30 30 PRO CA C 62.485 0.1 1 328 30 30 PRO CB C 32.347 0.1 1 329 30 30 PRO CG C 27.816 0.1 1 330 30 30 PRO CD C 51.000 0.1 1 331 31 31 GLU HA H 4.029 0.02 1 332 31 31 GLU HB2 H 1.960 0.02 2 333 31 31 GLU HG2 H 2.323 0.02 2 334 31 31 GLU HG3 H 2.253 0.02 2 335 31 31 GLU CA C 58.382 0.1 1 336 31 31 GLU CB C 29.854 0.1 1 337 31 31 GLU CG C 36.401 0.1 1 338 32 32 ARG HA H 3.990 0.02 1 339 32 32 ARG HB2 H 1.976 0.02 2 340 32 32 ARG HB3 H 1.920 0.02 2 341 32 32 ARG HG2 H 1.560 0.02 2 342 32 32 ARG HD2 H 3.188 0.02 2 343 32 32 ARG HD3 H 3.072 0.02 2 344 32 32 ARG C C 174.903 0.1 1 345 32 32 ARG CA C 57.312 0.1 1 346 32 32 ARG CB C 28.156 0.1 1 347 32 32 ARG CG C 27.930 0.1 1 348 32 32 ARG CD C 43.480 0.1 1 349 33 33 SER H H 7.638 0.02 1 350 33 33 SER HA H 4.713 0.02 1 351 33 33 SER HB2 H 3.692 0.02 2 352 33 33 SER HB3 H 3.527 0.02 2 353 33 33 SER C C 174.341 0.1 1 354 33 33 SER CA C 57.733 0.1 1 355 33 33 SER CB C 66.241 0.1 1 356 33 33 SER N N 112.644 0.1 1 357 34 34 LYS H H 8.631 0.02 1 358 34 34 LYS HA H 4.746 0.02 1 359 34 34 LYS HB2 H 1.654 0.02 2 360 34 34 LYS HB3 H 1.503 0.02 2 361 34 34 LYS HG2 H 1.191 0.02 2 362 34 34 LYS HG3 H 1.100 0.02 2 363 34 34 LYS HD2 H 1.515 0.02 2 364 34 34 LYS HD3 H 1.432 0.02 2 365 34 34 LYS HE2 H 2.865 0.02 2 366 34 34 LYS C C 175.459 0.1 1 367 34 34 LYS CA C 54.303 0.1 1 368 34 34 LYS CB C 36.999 0.1 1 369 34 34 LYS CG C 24.867 0.1 1 370 34 34 LYS CD C 29.559 0.1 1 371 34 34 LYS CE C 42.453 0.1 1 372 34 34 LYS N N 119.384 0.1 1 373 35 35 PHE H H 9.001 0.02 1 374 35 35 PHE HA H 5.348 0.02 1 375 35 35 PHE HB2 H 2.840 0.02 1 376 35 35 PHE HB3 H 2.641 0.02 1 377 35 35 PHE HD1 H 6.918 0.02 3 378 35 35 PHE HE1 H 6.832 0.02 3 379 35 35 PHE HZ H 7.025 0.02 1 380 35 35 PHE C C 175.912 0.1 1 381 35 35 PHE CA C 58.009 0.1 1 382 35 35 PHE CB C 42.526 0.1 1 383 35 35 PHE CD1 C 131.598 0.1 3 384 35 35 PHE CE1 C 131.090 0.1 3 385 35 35 PHE CZ C 129.568 0.1 1 386 35 35 PHE N N 117.245 0.1 1 387 36 36 ARG H H 8.935 0.02 1 388 36 36 ARG HA H 4.573 0.02 1 389 36 36 ARG HB2 H 1.604 0.02 2 390 36 36 ARG HB3 H 1.552 0.02 2 391 36 36 ARG HG2 H 1.347 0.02 2 392 36 36 ARG HD2 H 3.111 0.02 2 393 36 36 ARG HD3 H 3.072 0.02 2 394 36 36 ARG C C 173.166 0.1 1 395 36 36 ARG CA C 55.888 0.1 1 396 36 36 ARG CB C 34.834 0.1 1 397 36 36 ARG CG C 27.048 0.1 1 398 36 36 ARG CD C 44.082 0.1 1 399 36 36 ARG N N 120.088 0.1 1 400 37 37 LEU H H 8.793 0.02 1 401 37 37 LEU HA H 5.589 0.02 1 402 37 37 LEU HB2 H 1.798 0.02 2 403 37 37 LEU HB3 H 1.183 0.02 2 404 37 37 LEU HG H 1.567 0.02 1 405 37 37 LEU HD1 H 0.779 0.02 4 406 37 37 LEU HD2 H 0.587 0.02 4 407 37 37 LEU C C 174.780 0.1 1 408 37 37 LEU CA C 53.087 0.1 1 409 37 37 LEU CB C 47.499 0.1 1 410 37 37 LEU CG C 26.985 0.1 1 411 37 37 LEU CD1 C 24.795 0.1 2 412 37 37 LEU CD2 C 26.501 0.1 2 413 37 37 LEU N N 131.163 0.1 1 414 38 38 THR H H 9.311 0.02 1 415 38 38 THR HA H 4.721 0.02 1 416 38 38 THR HB H 4.407 0.02 1 417 38 38 THR HG2 H 1.123 0.02 1 418 38 38 THR C C 173.198 0.1 1 419 38 38 THR CA C 60.486 0.1 1 420 38 38 THR CB C 74.374 0.1 1 421 38 38 THR CG2 C 22.424 0.1 1 422 38 38 THR N N 115.717 0.1 1 423 39 39 GLY H H 9.282 0.02 1 424 39 39 GLY HA2 H 5.172 0.02 2 425 39 39 GLY HA3 H 3.996 0.02 2 426 39 39 GLY C C 175.149 0.1 1 427 39 39 GLY CA C 43.682 0.1 1 428 39 39 GLY N N 104.858 0.1 1 429 40 40 LYS H H 8.822 0.02 1 430 40 40 LYS HA H 3.957 0.02 1 431 40 40 LYS HB2 H 1.975 0.02 2 432 40 40 LYS HB3 H 1.914 0.02 2 433 40 40 LYS HG2 H 1.652 0.02 2 434 40 40 LYS HG3 H 1.446 0.02 2 435 40 40 LYS HD2 H 1.809 0.02 2 436 40 40 LYS HE2 H 3.073 0.02 2 437 40 40 LYS C C 175.572 0.1 1 438 40 40 LYS CA C 58.449 0.1 1 439 40 40 LYS CB C 31.925 0.1 1 440 40 40 LYS CG C 25.494 0.1 1 441 40 40 LYS CD C 29.751 0.1 1 442 40 40 LYS CE C 42.201 0.1 1 443 40 40 LYS N N 123.489 0.1 1 444 41 41 GLY H H 7.599 0.02 1 445 41 41 GLY HA2 H 4.694 0.02 2 446 41 41 GLY HA3 H 4.382 0.02 2 447 41 41 GLY C C 174.740 0.1 1 448 41 41 GLY CA C 45.664 0.1 1 449 41 41 GLY N N 111.820 0.1 1 450 42 42 VAL H H 8.688 0.02 1 451 42 42 VAL HA H 4.539 0.02 1 452 42 42 VAL HB H 2.113 0.02 1 453 42 42 VAL HG1 H 1.039 0.02 1 454 42 42 VAL HG2 H 0.807 0.02 1 455 42 42 VAL C C 175.367 0.1 1 456 42 42 VAL CA C 63.554 0.1 1 457 42 42 VAL CB C 32.479 0.1 1 458 42 42 VAL CG1 C 20.903 0.1 1 459 42 42 VAL CG2 C 22.342 0.1 1 460 42 42 VAL N N 121.189 0.1 1 461 43 43 ASP H H 9.692 0.02 1 462 43 43 ASP HA H 4.747 0.02 1 463 43 43 ASP HB2 H 2.968 0.02 2 464 43 43 ASP HB3 H 2.779 0.02 2 465 43 43 ASP C C 174.956 0.1 1 466 43 43 ASP CA C 53.398 0.1 1 467 43 43 ASP CB C 40.475 0.1 1 468 43 43 ASP N N 118.815 0.1 1 469 44 44 GLN H H 7.685 0.02 1 470 44 44 GLN HA H 4.577 0.02 1 471 44 44 GLN HB2 H 2.192 0.02 2 472 44 44 GLN HB3 H 1.453 0.02 2 473 44 44 GLN HG2 H 2.361 0.02 2 474 44 44 GLN HG3 H 2.276 0.02 2 475 44 44 GLN HE21 H 7.773 0.02 2 476 44 44 GLN HE22 H 6.917 0.02 2 477 44 44 GLN C C 174.544 0.1 1 478 44 44 GLN CA C 53.495 0.1 1 479 44 44 GLN CB C 31.957 0.1 1 480 44 44 GLN CG C 33.372 0.1 1 481 44 44 GLN N N 119.963 0.1 1 482 44 44 GLN NE2 N 112.293 0.1 1 483 45 45 GLU H H 8.757 0.02 1 484 45 45 GLU HA H 4.410 0.02 1 485 45 45 GLU HB2 H 1.968 0.02 2 486 45 45 GLU HB3 H 1.877 0.02 2 487 45 45 GLU HG2 H 2.369 0.02 2 488 45 45 GLU HG3 H 2.330 0.02 2 489 45 45 GLU CA C 55.259 0.1 1 490 45 45 GLU CB C 29.238 0.1 1 491 45 45 GLU CG C 35.235 0.1 1 492 45 45 GLU N N 120.709 0.1 1 493 46 46 PRO HA H 4.685 0.02 1 494 46 46 PRO HB2 H 2.252 0.02 2 495 46 46 PRO HB3 H 2.024 0.02 2 496 46 46 PRO HG2 H 2.270 0.02 2 497 46 46 PRO HG3 H 2.011 0.02 2 498 46 46 PRO HD2 H 3.494 0.02 2 499 46 46 PRO C C 174.531 0.1 1 500 46 46 PRO CA C 61.569 0.1 1 501 46 46 PRO CB C 33.256 0.1 1 502 46 46 PRO CG C 25.815 0.1 1 503 46 46 PRO CD C 49.739 0.1 1 504 47 47 LYS H H 7.955 0.02 1 505 47 47 LYS HA H 3.715 0.02 1 506 47 47 LYS HB2 H 1.660 0.02 1 507 47 47 LYS HB3 H 1.547 0.02 1 508 47 47 LYS HG2 H 1.145 0.02 2 509 47 47 LYS HG3 H 0.834 0.02 2 510 47 47 LYS HD2 H 1.577 0.02 2 511 47 47 LYS HE2 H 2.942 0.02 2 512 47 47 LYS HE3 H 2.872 0.02 2 513 47 47 LYS C C 180.083 0.1 1 514 47 47 LYS CA C 57.325 0.1 1 515 47 47 LYS CB C 33.908 0.1 1 516 47 47 LYS CG C 26.678 0.1 1 517 47 47 LYS CD C 29.799 0.1 1 518 47 47 LYS CE C 42.084 0.1 1 519 47 47 LYS N N 122.233 0.1 1 520 48 48 GLY H H 8.677 0.02 1 521 48 48 GLY HA2 H 3.891 0.02 2 522 48 48 GLY HA3 H 3.802 0.02 2 523 48 48 GLY C C 174.392 0.1 1 524 48 48 GLY CA C 46.509 0.1 1 525 48 48 GLY N N 104.708 0.1 1 526 49 49 ILE H H 7.948 0.02 1 527 49 49 ILE HA H 3.129 0.02 1 528 49 49 ILE HB H 1.605 0.02 1 529 49 49 ILE HG12 H 1.224 0.02 2 530 49 49 ILE HG13 H 0.620 0.02 2 531 49 49 ILE HG2 H -0.319 0.02 1 532 49 49 ILE HD1 H 0.590 0.02 1 533 49 49 ILE C C 174.430 0.1 1 534 49 49 ILE CA C 64.178 0.1 1 535 49 49 ILE CB C 36.737 0.1 1 536 49 49 ILE CG1 C 27.902 0.1 1 537 49 49 ILE CG2 C 18.387 0.1 1 538 49 49 ILE CD1 C 12.448 0.1 1 539 49 49 ILE N N 122.577 0.1 1 540 50 50 PHE H H 7.632 0.02 1 541 50 50 PHE HA H 5.639 0.02 1 542 50 50 PHE HB2 H 2.645 0.02 1 543 50 50 PHE HB3 H 2.304 0.02 1 544 50 50 PHE HD1 H 6.699 0.02 3 545 50 50 PHE HE1 H 6.287 0.02 3 546 50 50 PHE HZ H 6.260 0.02 1 547 50 50 PHE C C 174.744 0.1 1 548 50 50 PHE CA C 54.896 0.1 1 549 50 50 PHE CB C 42.081 0.1 1 550 50 50 PHE CD1 C 131.598 0.1 3 551 50 50 PHE CE1 C 130.583 0.1 3 552 50 50 PHE CZ C 129.568 0.1 1 553 50 50 PHE N N 113.230 0.1 1 554 51 51 ARG H H 8.498 0.02 1 555 51 51 ARG HA H 4.629 0.02 1 556 51 51 ARG HB2 H 1.699 0.02 2 557 51 51 ARG HB3 H 1.534 0.02 2 558 51 51 ARG HG2 H 1.427 0.02 2 559 51 51 ARG HG3 H 1.304 0.02 2 560 51 51 ARG HD2 H 2.999 0.02 2 561 51 51 ARG C C 173.936 0.1 1 562 51 51 ARG CA C 54.131 0.1 1 563 51 51 ARG CB C 34.501 0.1 1 564 51 51 ARG CG C 26.640 0.1 1 565 51 51 ARG CD C 43.832 0.1 1 566 51 51 ARG N N 116.702 0.1 1 567 52 52 ILE H H 8.803 0.02 1 568 52 52 ILE HA H 5.258 0.02 1 569 52 52 ILE HB H 1.377 0.02 1 570 52 52 ILE HG12 H 1.220 0.02 2 571 52 52 ILE HG13 H 0.813 0.02 2 572 52 52 ILE HG2 H 0.723 0.02 1 573 52 52 ILE HD1 H 0.445 0.02 1 574 52 52 ILE C C 173.003 0.1 1 575 52 52 ILE CA C 58.410 0.1 1 576 52 52 ILE CB C 42.998 0.1 1 577 52 52 ILE CG1 C 29.536 0.1 1 578 52 52 ILE CG2 C 16.891 0.1 1 579 52 52 ILE CD1 C 15.146 0.1 1 580 52 52 ILE N N 120.358 0.1 1 581 53 53 ASN H H 8.381 0.02 1 582 53 53 ASN HA H 4.792 0.02 1 583 53 53 ASN HB2 H 3.216 0.02 2 584 53 53 ASN HB3 H 2.569 0.02 2 585 53 53 ASN C C 176.638 0.1 1 586 53 53 ASN CA C 52.832 0.1 1 587 53 53 ASN CB C 39.139 0.1 1 588 53 53 ASN N N 124.620 0.1 1 589 54 54 GLU H H 9.459 0.02 1 590 54 54 GLU HA H 4.358 0.02 1 591 54 54 GLU HB2 H 2.246 0.02 2 592 54 54 GLU HG2 H 2.492 0.02 2 593 54 54 GLU HG3 H 2.267 0.02 2 594 54 54 GLU C C 175.832 0.1 1 595 54 54 GLU CA C 58.892 0.1 1 596 54 54 GLU CB C 29.828 0.1 1 597 54 54 GLU CG C 35.185 0.1 1 598 54 54 GLU N N 127.382 0.1 1 599 55 55 ASN H H 8.363 0.02 1 600 55 55 ASN HA H 5.105 0.02 1 601 55 55 ASN HB2 H 2.920 0.02 2 602 55 55 ASN C C 176.977 0.1 1 603 55 55 ASN CA C 55.113 0.1 1 604 55 55 ASN CB C 40.630 0.1 1 605 55 55 ASN N N 113.060 0.1 1 606 56 56 THR H H 8.106 0.02 1 607 56 56 THR HA H 4.632 0.02 1 608 56 56 THR HB H 4.419 0.02 1 609 56 56 THR HG2 H 1.183 0.02 1 610 56 56 THR C C 176.947 0.1 1 611 56 56 THR CA C 62.149 0.1 1 612 56 56 THR CB C 71.128 0.1 1 613 56 56 THR CG2 C 20.740 0.1 1 614 56 56 THR N N 108.241 0.1 1 615 57 57 GLY H H 8.724 0.02 1 616 57 57 GLY HA2 H 3.843 0.02 2 617 57 57 GLY HA3 H 2.607 0.02 2 618 57 57 GLY C C 173.758 0.1 1 619 57 57 GLY CA C 45.667 0.1 1 620 57 57 GLY N N 110.605 0.1 1 621 58 58 SER H H 7.635 0.02 1 622 58 58 SER HA H 4.428 0.02 1 623 58 58 SER HB2 H 3.733 0.02 2 624 58 58 SER HB3 H 3.642 0.02 2 625 58 58 SER C C 173.940 0.1 1 626 58 58 SER CA C 60.052 0.1 1 627 58 58 SER CB C 63.412 0.1 1 628 58 58 SER N N 114.387 0.1 1 629 59 59 VAL H H 9.021 0.02 1 630 59 59 VAL HA H 4.707 0.02 1 631 59 59 VAL HB H 1.410 0.02 1 632 59 59 VAL HG1 H 0.653 0.02 1 633 59 59 VAL HG2 H 0.624 0.02 1 634 59 59 VAL C C 174.492 0.1 1 635 59 59 VAL CA C 61.522 0.1 1 636 59 59 VAL CB C 33.641 0.1 1 637 59 59 VAL CG1 C 21.525 0.1 1 638 59 59 VAL CG2 C 20.262 0.1 1 639 59 59 VAL N N 130.400 0.1 1 640 60 60 SER H H 9.274 0.02 1 641 60 60 SER HA H 5.668 0.02 1 642 60 60 SER HB2 H 3.879 0.02 2 643 60 60 SER HB3 H 3.471 0.02 2 644 60 60 SER C C 171.948 0.1 1 645 60 60 SER CA C 56.362 0.1 1 646 60 60 SER CB C 66.869 0.1 1 647 60 60 SER N N 120.823 0.1 1 648 61 61 VAL H H 9.072 0.02 1 649 61 61 VAL HA H 5.438 0.02 1 650 61 61 VAL HB H 1.882 0.02 1 651 61 61 VAL HG1 H 1.197 0.02 1 652 61 61 VAL HG2 H 0.970 0.02 1 653 61 61 VAL C C 176.502 0.1 1 654 61 61 VAL CA C 58.263 0.1 1 655 61 61 VAL CB C 36.216 0.1 1 656 61 61 VAL CG1 C 20.999 0.1 1 657 61 61 VAL CG2 C 23.094 0.1 1 658 61 61 VAL N N 119.325 0.1 1 659 62 62 THR H H 8.750 0.02 1 660 62 62 THR HA H 4.132 0.02 1 661 62 62 THR HB H 4.383 0.02 1 662 62 62 THR HG2 H 0.922 0.02 1 663 62 62 THR C C 173.155 0.1 1 664 62 62 THR CA C 62.074 0.1 1 665 62 62 THR CB C 70.018 0.1 1 666 62 62 THR CG2 C 19.969 0.1 1 667 62 62 THR N N 113.571 0.1 1 668 63 63 ARG H H 6.954 0.02 1 669 63 63 ARG HA H 3.142 0.02 1 670 63 63 ARG HB2 H 1.761 0.02 2 671 63 63 ARG HB3 H 1.368 0.02 2 672 63 63 ARG HG2 H 1.098 0.02 2 673 63 63 ARG HG3 H 1.049 0.02 2 674 63 63 ARG HD2 H 2.896 0.02 2 675 63 63 ARG C C 172.477 0.1 1 676 63 63 ARG CA C 53.706 0.1 1 677 63 63 ARG CB C 31.803 0.1 1 678 63 63 ARG CG C 23.893 0.1 1 679 63 63 ARG CD C 43.727 0.1 1 680 63 63 ARG N N 116.658 0.1 1 681 64 64 THR H H 7.394 0.02 1 682 64 64 THR HA H 3.932 0.02 1 683 64 64 THR HB H 4.000 0.02 1 684 64 64 THR HG2 H 1.197 0.02 1 685 64 64 THR C C 172.341 0.1 1 686 64 64 THR CA C 63.604 0.1 1 687 64 64 THR CB C 69.318 0.1 1 688 64 64 THR CG2 C 20.932 0.1 1 689 64 64 THR N N 114.431 0.1 1 690 65 65 LEU H H 8.528 0.02 1 691 65 65 LEU HA H 4.744 0.02 1 692 65 65 LEU HB2 H 1.733 0.02 2 693 65 65 LEU HB3 H 1.642 0.02 2 694 65 65 LEU HG H 1.704 0.02 1 695 65 65 LEU HD1 H 0.835 0.02 4 696 65 65 LEU HD2 H 0.586 0.02 4 697 65 65 LEU C C 175.610 0.1 1 698 65 65 LEU CA C 54.090 0.1 1 699 65 65 LEU CB C 44.792 0.1 1 700 65 65 LEU CG C 26.241 0.1 1 701 65 65 LEU CD1 C 27.207 0.1 2 702 65 65 LEU CD2 C 22.373 0.1 2 703 65 65 LEU N N 124.747 0.1 1 704 66 66 ASP H H 8.034 0.02 1 705 66 66 ASP HA H 4.927 0.02 1 706 66 66 ASP HB2 H 2.760 0.02 2 707 66 66 ASP HB3 H 2.651 0.02 2 708 66 66 ASP C C 176.998 0.1 1 709 66 66 ASP CA C 52.956 0.1 1 710 66 66 ASP CB C 43.494 0.1 1 711 66 66 ASP N N 118.762 0.1 1 712 67 67 ARG H H 9.140 0.02 1 713 67 67 ARG HA H 4.143 0.02 1 714 67 67 ARG HB2 H 1.717 0.02 2 715 67 67 ARG HG2 H 1.657 0.02 2 716 67 67 ARG HG3 H 1.496 0.02 2 717 67 67 ARG HD2 H 3.063 0.02 2 718 67 67 ARG HD3 H 2.978 0.02 2 719 67 67 ARG C C 176.533 0.1 1 720 67 67 ARG CA C 57.721 0.1 1 721 67 67 ARG CB C 30.822 0.1 1 722 67 67 ARG CG C 27.500 0.1 1 723 67 67 ARG CD C 43.735 0.1 1 724 67 67 ARG N N 124.168 0.1 1 725 68 68 GLU H H 8.530 0.02 1 726 68 68 GLU HA H 3.941 0.02 1 727 68 68 GLU HB2 H 2.014 0.02 2 728 68 68 GLU HG2 H 2.322 0.02 2 729 68 68 GLU HG3 H 2.176 0.02 2 730 68 68 GLU C C 177.354 0.1 1 731 68 68 GLU CA C 58.159 0.1 1 732 68 68 GLU CB C 29.578 0.1 1 733 68 68 GLU CG C 36.743 0.1 1 734 68 68 GLU N N 117.170 0.1 1 735 69 69 VAL H H 7.625 0.02 1 736 69 69 VAL HA H 3.904 0.02 1 737 69 69 VAL HB H 2.159 0.02 1 738 69 69 VAL HG1 H 0.969 0.02 4 739 69 69 VAL HG2 H 0.888 0.02 4 740 69 69 VAL C C 176.182 0.1 1 741 69 69 VAL CA C 64.833 0.1 1 742 69 69 VAL CB C 32.616 0.1 1 743 69 69 VAL CG1 C 21.311 0.1 2 744 69 69 VAL CG2 C 21.678 0.1 2 745 69 69 VAL N N 118.752 0.1 1 746 70 70 ILE H H 7.278 0.02 1 747 70 70 ILE HA H 3.905 0.02 1 748 70 70 ILE HB H 1.509 0.02 1 749 70 70 ILE HG12 H 1.441 0.02 2 750 70 70 ILE HG13 H 0.848 0.02 2 751 70 70 ILE HG2 H 0.029 0.02 1 752 70 70 ILE HD1 H 0.745 0.02 1 753 70 70 ILE C C 174.180 0.1 1 754 70 70 ILE CA C 61.924 0.1 1 755 70 70 ILE CB C 41.604 0.1 1 756 70 70 ILE CG1 C 28.484 0.1 1 757 70 70 ILE CG2 C 17.576 0.1 1 758 70 70 ILE CD1 C 13.671 0.1 1 759 70 70 ILE N N 117.548 0.1 1 760 71 71 ALA H H 8.420 0.02 1 761 71 71 ALA HA H 4.498 0.02 1 762 71 71 ALA HB H 1.471 0.02 1 763 71 71 ALA C C 176.213 0.1 1 764 71 71 ALA CA C 52.923 0.1 1 765 71 71 ALA CB C 20.383 0.1 1 766 71 71 ALA N N 126.997 0.1 1 767 72 72 VAL H H 7.030 0.02 1 768 72 72 VAL HA H 4.978 0.02 1 769 72 72 VAL HB H 1.847 0.02 1 770 72 72 VAL HG1 H 0.862 0.02 4 771 72 72 VAL HG2 H 0.755 0.02 4 772 72 72 VAL CA C 60.028 0.1 1 773 72 72 VAL CB C 35.512 0.1 1 774 72 72 VAL CG1 C 21.357 0.1 2 775 72 72 VAL CG2 C 20.745 0.1 2 776 72 72 VAL N N 115.455 0.1 1 777 73 73 TYR HA H 4.452 0.02 1 778 73 73 TYR HB2 H 2.855 0.02 1 779 73 73 TYR HB3 H 2.663 0.02 1 780 73 73 TYR HD1 H 7.044 0.02 3 781 73 73 TYR HE1 H 6.564 0.02 3 782 73 73 TYR C C 174.619 0.1 1 783 73 73 TYR CA C 56.975 0.1 1 784 73 73 TYR CB C 39.609 0.1 1 785 73 73 TYR CD1 C 133.628 0.1 3 786 73 73 TYR CE1 C 117.641 0.1 3 787 74 74 GLN H H 8.601 0.02 1 788 74 74 GLN HA H 4.437 0.02 1 789 74 74 GLN HB2 H 2.069 0.02 2 790 74 74 GLN HB3 H 1.855 0.02 2 791 74 74 GLN HG2 H 2.057 0.02 2 792 74 74 GLN HG3 H 1.956 0.02 2 793 74 74 GLN HE21 H 7.364 0.02 2 794 74 74 GLN HE22 H 6.748 0.02 2 795 74 74 GLN C C 173.033 0.1 1 796 74 74 GLN CA C 55.336 0.1 1 797 74 74 GLN CB C 29.020 0.1 1 798 74 74 GLN CG C 34.433 0.1 1 799 74 74 GLN N N 123.131 0.1 1 800 74 74 GLN NE2 N 112.772 0.1 1 801 75 75 LEU H H 8.373 0.02 1 802 75 75 LEU HA H 4.952 0.02 1 803 75 75 LEU HB2 H 1.566 0.02 2 804 75 75 LEU HB3 H 1.384 0.02 2 805 75 75 LEU HG H 1.308 0.02 1 806 75 75 LEU HD1 H 0.635 0.02 4 807 75 75 LEU HD2 H 0.119 0.02 4 808 75 75 LEU C C 175.757 0.1 1 809 75 75 LEU CA C 52.597 0.1 1 810 75 75 LEU CB C 43.896 0.1 1 811 75 75 LEU CG C 27.460 0.1 1 812 75 75 LEU CD1 C 23.781 0.1 2 813 75 75 LEU CD2 C 25.616 0.1 2 814 75 75 LEU N N 125.220 0.1 1 815 76 76 PHE H H 8.844 0.02 1 816 76 76 PHE HA H 5.186 0.02 1 817 76 76 PHE HB2 H 2.890 0.02 1 818 76 76 PHE HB3 H 2.624 0.02 1 819 76 76 PHE HD1 H 6.811 0.02 3 820 76 76 PHE HE1 H 7.221 0.02 3 821 76 76 PHE HZ H 7.168 0.02 1 822 76 76 PHE C C 174.423 0.1 1 823 76 76 PHE CA C 57.042 0.1 1 824 76 76 PHE CB C 42.550 0.1 1 825 76 76 PHE CD1 C 131.851 0.1 3 826 76 76 PHE CE1 C 131.598 0.1 3 827 76 76 PHE CZ C 129.568 0.1 1 828 76 76 PHE N N 116.176 0.1 1 829 77 77 VAL H H 9.428 0.02 1 830 77 77 VAL HA H 5.516 0.02 1 831 77 77 VAL HB H 1.785 0.02 1 832 77 77 VAL HG1 H 0.971 0.02 4 833 77 77 VAL HG2 H 0.937 0.02 4 834 77 77 VAL C C 173.183 0.1 1 835 77 77 VAL CA C 59.118 0.1 1 836 77 77 VAL CB C 35.850 0.1 1 837 77 77 VAL CG1 C 22.732 0.1 2 838 77 77 VAL CG2 C 20.972 0.1 2 839 77 77 VAL N N 119.634 0.1 1 840 78 78 GLU H H 8.856 0.02 1 841 78 78 GLU HA H 5.243 0.02 1 842 78 78 GLU HB2 H 2.019 0.02 2 843 78 78 GLU HG2 H 2.003 0.02 2 844 78 78 GLU C C 176.065 0.1 1 845 78 78 GLU CA C 54.278 0.1 1 846 78 78 GLU CB C 36.100 0.1 1 847 78 78 GLU CG C 36.976 0.1 1 848 78 78 GLU N N 124.233 0.1 1 849 79 79 THR H H 8.538 0.02 1 850 79 79 THR HA H 5.307 0.02 1 851 79 79 THR HB H 3.888 0.02 1 852 79 79 THR HG2 H 0.841 0.02 1 853 79 79 THR C C 175.739 0.1 1 854 79 79 THR CA C 59.836 0.1 1 855 79 79 THR CB C 70.819 0.1 1 856 79 79 THR CG2 C 23.766 0.1 1 857 79 79 THR N N 111.158 0.1 1 858 80 80 THR H H 9.443 0.02 1 859 80 80 THR HA H 5.324 0.02 1 860 80 80 THR HB H 3.759 0.02 1 861 80 80 THR HG2 H 0.765 0.02 1 862 80 80 THR C C 173.675 0.1 1 863 80 80 THR CA C 59.214 0.1 1 864 80 80 THR CB C 72.089 0.1 1 865 80 80 THR CG2 C 19.956 0.1 1 866 80 80 THR N N 113.718 0.1 1 867 81 81 ASP H H 8.613 0.02 1 868 81 81 ASP HA H 4.729 0.02 1 869 81 81 ASP HB2 H 3.419 0.02 2 870 81 81 ASP HB3 H 2.612 0.02 2 871 81 81 ASP C C 179.397 0.1 1 872 81 81 ASP CA C 52.244 0.1 1 873 81 81 ASP CB C 41.556 0.1 1 874 81 81 ASP N N 119.384 0.1 1 875 82 82 VAL H H 8.294 0.02 1 876 82 82 VAL HA H 3.800 0.02 1 877 82 82 VAL HB H 2.174 0.02 1 878 82 82 VAL HG1 H 0.930 0.02 4 879 82 82 VAL HG2 H 0.915 0.02 4 880 82 82 VAL C C 175.834 0.1 1 881 82 82 VAL CA C 64.648 0.1 1 882 82 82 VAL CB C 31.689 0.1 1 883 82 82 VAL CG1 C 20.283 0.1 2 884 82 82 VAL CG2 C 20.400 0.1 2 885 82 82 VAL N N 115.644 0.1 1 886 83 83 ASN H H 7.917 0.02 1 887 83 83 ASN HA H 4.854 0.02 1 888 83 83 ASN HB2 H 2.945 0.02 2 889 83 83 ASN HB3 H 2.775 0.02 2 890 83 83 ASN HD21 H 7.909 0.02 2 891 83 83 ASN HD22 H 6.905 0.02 2 892 83 83 ASN C C 175.680 0.1 1 893 83 83 ASN CA C 53.079 0.1 1 894 83 83 ASN CB C 39.505 0.1 1 895 83 83 ASN N N 117.119 0.1 1 896 83 83 ASN ND2 N 114.654 0.1 1 897 84 84 GLY H H 8.020 0.02 1 898 84 84 GLY HA2 H 4.234 0.02 2 899 84 84 GLY HA3 H 3.437 0.02 2 900 84 84 GLY C C 173.612 0.1 1 901 84 84 GLY CA C 45.259 0.1 1 902 84 84 GLY N N 107.851 0.1 1 903 85 85 LYS H H 8.379 0.02 1 904 85 85 LYS HA H 4.276 0.02 1 905 85 85 LYS HB2 H 1.789 0.02 2 906 85 85 LYS HB3 H 1.713 0.02 2 907 85 85 LYS HG2 H 1.397 0.02 2 908 85 85 LYS HG3 H 1.234 0.02 2 909 85 85 LYS HD2 H 1.630 0.02 2 910 85 85 LYS HD3 H 1.567 0.02 2 911 85 85 LYS HE2 H 2.949 0.02 2 912 85 85 LYS C C 176.717 0.1 1 913 85 85 LYS CA C 55.863 0.1 1 914 85 85 LYS CB C 32.500 0.1 1 915 85 85 LYS CG C 24.943 0.1 1 916 85 85 LYS CD C 29.086 0.1 1 917 85 85 LYS CE C 42.237 0.1 1 918 85 85 LYS N N 123.534 0.1 1 919 86 86 THR H H 8.519 0.02 1 920 86 86 THR HA H 3.831 0.02 1 921 86 86 THR HB H 3.729 0.02 1 922 86 86 THR HG2 H 1.019 0.02 1 923 86 86 THR C C 174.189 0.1 1 924 86 86 THR CA C 66.247 0.1 1 925 86 86 THR CB C 69.512 0.1 1 926 86 86 THR CG2 C 22.316 0.1 1 927 86 86 THR N N 122.588 0.1 1 928 87 87 LEU H H 9.450 0.02 1 929 87 87 LEU HA H 4.379 0.02 1 930 87 87 LEU HB2 H 1.749 0.02 1 931 87 87 LEU HB3 H 1.339 0.02 1 932 87 87 LEU HG H 1.529 0.02 1 933 87 87 LEU HD1 H 0.780 0.02 4 934 87 87 LEU HD2 H 0.651 0.02 4 935 87 87 LEU C C 176.248 0.1 1 936 87 87 LEU CA C 55.533 0.1 1 937 87 87 LEU CB C 41.983 0.1 1 938 87 87 LEU CG C 26.642 0.1 1 939 87 87 LEU CD1 C 22.375 0.1 2 940 87 87 LEU CD2 C 25.935 0.1 2 941 87 87 LEU N N 129.149 0.1 1 942 88 88 GLU H H 7.544 0.02 1 943 88 88 GLU HA H 4.438 0.02 1 944 88 88 GLU HB2 H 1.934 0.02 2 945 88 88 GLU HG2 H 2.352 0.02 2 946 88 88 GLU HG3 H 2.101 0.02 2 947 88 88 GLU C C 174.392 0.1 1 948 88 88 GLU CA C 55.792 0.1 1 949 88 88 GLU CB C 32.573 0.1 1 950 88 88 GLU CG C 36.355 0.1 1 951 88 88 GLU N N 119.927 0.1 1 952 89 89 GLY H H 8.471 0.02 1 953 89 89 GLY HA2 H 4.731 0.02 2 954 89 89 GLY HA3 H 3.473 0.02 2 955 89 89 GLY CA C 43.322 0.1 1 956 89 89 GLY N N 109.864 0.1 1 957 90 90 PRO HA H 4.758 0.02 1 958 90 90 PRO HB2 H 2.296 0.02 2 959 90 90 PRO HB3 H 1.857 0.02 2 960 90 90 PRO HG2 H 1.786 0.02 2 961 90 90 PRO HG3 H 1.611 0.02 2 962 90 90 PRO HD2 H 3.622 0.02 2 963 90 90 PRO HD3 H 3.400 0.02 2 964 90 90 PRO C C 176.443 0.1 1 965 90 90 PRO CA C 62.001 0.1 1 966 90 90 PRO CB C 35.285 0.1 1 967 90 90 PRO CG C 25.389 0.1 1 968 90 90 PRO CD C 50.676 0.1 1 969 91 91 VAL H H 9.800 0.02 1 970 91 91 VAL HA H 4.868 0.02 1 971 91 91 VAL HB H 2.162 0.02 1 972 91 91 VAL HG1 H 1.025 0.02 1 973 91 91 VAL HG2 H 0.978 0.02 1 974 91 91 VAL CA C 59.086 0.1 1 975 91 91 VAL CB C 34.348 0.1 1 976 91 91 VAL CG1 C 21.452 0.1 1 977 91 91 VAL CG2 C 21.664 0.1 1 978 91 91 VAL N N 125.128 0.1 1 979 92 92 PRO HA H 4.481 0.02 1 980 92 92 PRO HB2 H 2.047 0.02 2 981 92 92 PRO HB3 H 1.778 0.02 2 982 92 92 PRO HG2 H 2.111 0.02 2 983 92 92 PRO HG3 H 2.026 0.02 2 984 92 92 PRO HD2 H 3.961 0.02 2 985 92 92 PRO HD3 H 3.810 0.02 2 986 92 92 PRO C C 175.153 0.1 1 987 92 92 PRO CA C 62.812 0.1 1 988 92 92 PRO CB C 32.586 0.1 1 989 92 92 PRO CG C 27.561 0.1 1 990 92 92 PRO CD C 51.420 0.1 1 991 93 93 LEU H H 8.243 0.02 1 992 93 93 LEU HA H 4.384 0.02 1 993 93 93 LEU HB2 H 1.182 0.02 2 994 93 93 LEU HB3 H 1.045 0.02 2 995 93 93 LEU HG H 1.139 0.02 1 996 93 93 LEU HD1 H 0.616 0.02 4 997 93 93 LEU HD2 H 0.431 0.02 4 998 93 93 LEU C C 173.659 0.1 1 999 93 93 LEU CA C 53.943 0.1 1 1000 93 93 LEU CB C 44.985 0.1 1 1001 93 93 LEU CG C 27.113 0.1 1 1002 93 93 LEU CD1 C 24.807 0.1 2 1003 93 93 LEU CD2 C 25.750 0.1 2 1004 93 93 LEU N N 123.848 0.1 1 1005 94 94 GLU H H 8.367 0.02 1 1006 94 94 GLU HA H 4.715 0.02 1 1007 94 94 GLU HB2 H 1.751 0.02 2 1008 94 94 GLU HG2 H 2.046 0.02 2 1009 94 94 GLU HG3 H 1.966 0.02 2 1010 94 94 GLU C C 174.831 0.1 1 1011 94 94 GLU CA C 55.690 0.1 1 1012 94 94 GLU CB C 32.209 0.1 1 1013 94 94 GLU CG C 37.217 0.1 1 1014 94 94 GLU N N 124.957 0.1 1 1015 95 95 VAL H H 8.297 0.02 1 1016 95 95 VAL HA H 4.805 0.02 1 1017 95 95 VAL HB H 1.698 0.02 1 1018 95 95 VAL HG1 H 0.596 0.02 1 1019 95 95 VAL HG2 H 0.098 0.02 1 1020 95 95 VAL C C 174.642 0.1 1 1021 95 95 VAL CA C 60.780 0.1 1 1022 95 95 VAL CB C 33.190 0.1 1 1023 95 95 VAL CG1 C 21.454 0.1 1 1024 95 95 VAL CG2 C 19.747 0.1 1 1025 95 95 VAL N N 122.603 0.1 1 1026 96 96 ILE H H 9.109 0.02 1 1027 96 96 ILE HA H 4.534 0.02 1 1028 96 96 ILE HB H 1.695 0.02 1 1029 96 96 ILE HG12 H 1.394 0.02 9 1030 96 96 ILE HG13 H 0.993 0.02 9 1031 96 96 ILE HG2 H 0.790 0.02 4 1032 96 96 ILE HD1 H 0.747 0.02 1 1033 96 96 ILE C C 174.529 0.1 1 1034 96 96 ILE CA C 60.428 0.1 1 1035 96 96 ILE CB C 40.864 0.1 1 1036 96 96 ILE CG1 C 28.170 0.1 1 1037 96 96 ILE CG2 C 17.907 0.1 1 1038 96 96 ILE CD1 C 13.652 0.1 1 1039 96 96 ILE N N 127.734 0.1 1 1040 97 97 VAL H H 8.541 0.02 1 1041 97 97 VAL HA H 4.982 0.02 1 1042 97 97 VAL HB H 2.099 0.02 1 1043 97 97 VAL HG1 H 1.087 0.02 1 1044 97 97 VAL HG2 H 0.912 0.02 1 1045 97 97 VAL C C 176.703 0.1 1 1046 97 97 VAL CA C 61.477 0.1 1 1047 97 97 VAL CB C 31.884 0.1 1 1048 97 97 VAL CG1 C 22.015 0.1 1 1049 97 97 VAL CG2 C 22.653 0.1 1 1050 97 97 VAL N N 127.422 0.1 1 1051 98 98 ILE H H 8.506 0.02 1 1052 98 98 ILE HA H 4.616 0.02 1 1053 98 98 ILE HB H 1.988 0.02 1 1054 98 98 ILE HG12 H 1.345 0.02 9 1055 98 98 ILE HG13 H 0.650 0.02 9 1056 98 98 ILE HG2 H 0.833 0.02 4 1057 98 98 ILE HD1 H 0.784 0.02 1 1058 98 98 ILE C C 175.246 0.1 1 1059 98 98 ILE CA C 59.864 0.1 1 1060 98 98 ILE CB C 40.708 0.1 1 1061 98 98 ILE CG1 C 25.829 0.1 1 1062 98 98 ILE CG2 C 18.619 0.1 1 1063 98 98 ILE CD1 C 14.037 0.1 1 1064 98 98 ILE N N 122.204 0.1 1 1065 99 99 ASP H H 8.268 0.02 1 1066 99 99 ASP HA H 4.496 0.02 1 1067 99 99 ASP HB2 H 2.652 0.02 1 1068 99 99 ASP HB3 H 2.540 0.02 1 1069 99 99 ASP C C 176.604 0.1 1 1070 99 99 ASP CA C 54.304 0.1 1 1071 99 99 ASP CB C 41.960 0.1 1 1072 99 99 ASP N N 119.833 0.1 1 1073 100 100 GLN H H 9.023 0.02 1 1074 100 100 GLN HA H 4.288 0.02 1 1075 100 100 GLN HB2 H 2.076 0.02 2 1076 100 100 GLN HG2 H 2.395 0.02 2 1077 100 100 GLN HG3 H 2.351 0.02 2 1078 100 100 GLN HE21 H 7.730 0.02 2 1079 100 100 GLN HE22 H 6.835 0.02 2 1080 100 100 GLN C C 175.974 0.1 1 1081 100 100 GLN CA C 56.892 0.1 1 1082 100 100 GLN CB C 29.603 0.1 1 1083 100 100 GLN CG C 33.676 0.1 1 1084 100 100 GLN N N 121.747 0.1 1 1085 100 100 GLN NE2 N 112.072 0.1 1 1086 101 101 ASN H H 8.752 0.02 1 1087 101 101 ASN HA H 4.714 0.02 1 1088 101 101 ASN HB2 H 2.816 0.02 2 1089 101 101 ASN HB3 H 2.733 0.02 2 1090 101 101 ASN HD21 H 7.743 0.02 2 1091 101 101 ASN HD22 H 6.915 0.02 2 1092 101 101 ASN C C 174.955 0.1 1 1093 101 101 ASN CA C 53.488 0.1 1 1094 101 101 ASN CB C 39.137 0.1 1 1095 101 101 ASN N N 119.607 0.1 1 1096 101 101 ASN ND2 N 113.173 0.1 1 1097 102 102 ASP H H 8.252 0.02 1 1098 102 102 ASP HA H 4.639 0.02 1 1099 102 102 ASP HB2 H 2.681 0.02 2 1100 102 102 ASP HB3 H 2.547 0.02 2 1101 102 102 ASP C C 175.836 0.1 1 1102 102 102 ASP CA C 54.446 0.1 1 1103 102 102 ASP CB C 41.450 0.1 1 1104 102 102 ASP N N 120.250 0.1 1 1105 103 103 ASN H H 8.315 0.02 1 1106 103 103 ASN HA H 4.638 0.02 1 1107 103 103 ASN HB2 H 2.766 0.02 2 1108 103 103 ASN HB3 H 2.689 0.02 2 1109 103 103 ASN HD21 H 7.574 0.02 2 1110 103 103 ASN HD22 H 6.856 0.02 2 1111 103 103 ASN C C 174.710 0.1 1 1112 103 103 ASN CA C 53.291 0.1 1 1113 103 103 ASN CB C 38.884 0.1 1 1114 103 103 ASN N N 118.782 0.1 1 1115 103 103 ASN ND2 N 112.481 0.1 1 1116 104 104 ARG H H 8.088 0.02 1 1117 104 104 ARG HA H 4.565 0.02 1 1118 104 104 ARG HB2 H 1.830 0.02 1 1119 104 104 ARG HB3 H 1.725 0.02 1 1120 104 104 ARG HG2 H 1.631 0.02 2 1121 104 104 ARG HD2 H 3.172 0.02 2 1122 104 104 ARG CA C 54.066 0.1 1 1123 104 104 ARG CB C 30.155 0.1 1 1124 104 104 ARG CG C 26.782 0.1 1 1125 104 104 ARG CD C 43.455 0.1 1 1126 104 104 ARG N N 122.496 0.1 1 1127 105 105 PRO HA H 4.201 0.02 1 1128 105 105 PRO HB2 H 2.178 0.02 2 1129 105 105 PRO HB3 H 1.851 0.02 2 1130 105 105 PRO HG2 H 1.936 0.02 2 1131 105 105 PRO HD2 H 3.696 0.02 2 1132 105 105 PRO HD3 H 3.578 0.02 2 1133 105 105 PRO CA C 64.852 0.1 1 1134 105 105 PRO CB C 32.135 0.1 1 1135 105 105 PRO CG C 27.283 0.1 1 1136 105 105 PRO CD C 50.358 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 24,25 80,81 275,276 230,233 262,265 273,276 405,406 695,696 738,739 770,771 806,807 832,833 878,879 933,934 996,997 1031 1056 stop_ save_