data_7104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the NCAM F3 module 2. ; _BMRB_accession_number 7104 _BMRB_flat_file_name bmr7104.str _Entry_type new _Submission_date 2006-05-06 _Accession_date 2006-05-08 _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 Kiselyov Vladislav V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 484 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'complete entry citation' 2007-05-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N resonance assignment of the second fibronectin type III module of the neural cell adhesion molecule' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636897 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kiselyov Vladislav V. . 2 Berezin Vladimir . . 3 Bock Elisabeth . . 4 Poulsen Flemming M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 171 _Page_last 173 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'F3 module 2 of NCAM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'F3 module 2 of NCAM' $F3_module_2_of_NCAM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_F3_module_2_of_NCAM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'F3 module 2 of NCAM' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GPSAPKLEGQMGEDGNSIKV NLIKQDDGGSPIRHYLVKYR ALASEWKPEIRLPSGSDHVM LKSLDWNAEYEVYVVAENQQ GKSKAAHFVFRTSAQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 SER 4 ALA 5 PRO 6 LYS 7 LEU 8 GLU 9 GLY 10 GLN 11 MET 12 GLY 13 GLU 14 ASP 15 GLY 16 ASN 17 SER 18 ILE 19 LYS 20 VAL 21 ASN 22 LEU 23 ILE 24 LYS 25 GLN 26 ASP 27 ASP 28 GLY 29 GLY 30 SER 31 PRO 32 ILE 33 ARG 34 HIS 35 TYR 36 LEU 37 VAL 38 LYS 39 TYR 40 ARG 41 ALA 42 LEU 43 ALA 44 SER 45 GLU 46 TRP 47 LYS 48 PRO 49 GLU 50 ILE 51 ARG 52 LEU 53 PRO 54 SER 55 GLY 56 SER 57 ASP 58 HIS 59 VAL 60 MET 61 LEU 62 LYS 63 SER 64 LEU 65 ASP 66 TRP 67 ASN 68 ALA 69 GLU 70 TYR 71 GLU 72 VAL 73 TYR 74 VAL 75 VAL 76 ALA 77 GLU 78 ASN 79 GLN 80 GLN 81 GLY 82 LYS 83 SER 84 LYS 85 ALA 86 ALA 87 HIS 88 PHE 89 VAL 90 PHE 91 ARG 92 THR 93 SER 94 ALA 95 GLN 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 1LWR "Solution Structure Of The Ncam Fibronectin Type Iii Module 2" 100.00 96 100.00 100.00 4.18e-63 DBJ BAC34554 "unnamed protein product [Mus musculus]" 98.95 839 100.00 100.00 3.20e-57 DBJ BAC38551 "unnamed protein product [Mus musculus]" 98.95 839 100.00 100.00 2.73e-57 DBJ BAD74056 "CD56 antigen [Felis catus]" 98.95 846 98.94 100.00 4.98e-57 DBJ BAD92680 "Neural cell adhesion molecule 1, 120 kDa isoform precursor variant [Homo sapiens]" 98.95 807 97.87 100.00 1.38e-56 DBJ BAF85142 "unnamed protein product [Homo sapiens]" 98.95 858 97.87 100.00 1.33e-56 EMBL CAA29641 "unnamed protein product [Mus musculus]" 98.95 320 100.00 100.00 2.60e-60 EMBL CAA29809 "unnamed protein product [Rattus norvegicus]" 98.95 858 100.00 100.00 2.72e-57 EMBL CAA30173 "unnamed protein product [Mus musculus]" 56.84 59 100.00 100.00 1.72e-30 EMBL CAA33148 "cell adhesion molecule (AA 1 - 681) (2262 is 1st base in codon) [Mus musculus]" 98.95 681 100.00 100.00 1.63e-57 EMBL CAA34470 "calmodulin-independent adenylate cyclase [Bos taurus]" 98.95 853 97.87 98.94 4.69e-56 GB AAA59912 "N-CAM, partial [Homo sapiens]" 98.95 271 97.87 100.00 4.43e-60 GB AAA59913 "N-CAM, partial [Homo sapiens]" 98.95 355 97.87 100.00 2.34e-59 GB AAB04558 "neural cell adhesion molecule CD56 [Homo sapiens]" 98.95 848 97.87 100.00 1.19e-56 GB AAB31836 "N-CAM [Homo sapiens]" 98.95 848 97.87 100.00 1.15e-56 GB AAH47244 "Neural cell adhesion molecule 1 [Homo sapiens]" 98.95 858 97.87 100.00 1.27e-56 PIR B26883 "neural cell adhesion molecule (clone 4.4) - human (fragment)" 98.95 355 97.87 100.00 2.34e-59 PRF 1514117A "adenylate cyclase" 98.95 853 97.87 98.94 4.69e-56 PRF 1803247A "calmodulin-insensitive adenylate cyclase" 98.95 853 97.87 98.94 4.69e-56 REF NP_000606 "neural cell adhesion molecule 1 isoform 1 precursor [Homo sapiens]" 98.95 848 97.87 100.00 1.15e-56 REF NP_001009869 "neural cell adhesion molecule 1 precursor [Felis catus]" 98.95 846 98.94 100.00 4.98e-57 REF NP_001010950 "neural cell adhesion molecule 1 precursor [Canis lupus familiaris]" 100.00 725 97.89 98.95 1.45e-55 REF NP_001070150 "neural cell adhesion molecule 1 isoform 3 precursor [Homo sapiens]" 98.95 761 97.87 100.00 1.27e-56 REF NP_001074914 "neural cell adhesion molecule 1 isoform 1 precursor [Mus musculus]" 98.95 848 100.00 100.00 2.61e-57 SP P13591 "RecName: Full=Neural cell adhesion molecule 1; Short=N-CAM-1; Short=NCAM-1; AltName: CD_antigen=CD56; Flags: Precursor [Homo sa" 98.95 858 97.87 100.00 1.24e-56 SP P13595 "RecName: Full=Neural cell adhesion molecule 1; Short=N-CAM-1; Short=NCAM-1; AltName: CD_antigen=CD56; Flags: Precursor [Mus mus" 98.95 1115 100.00 100.00 1.63e-57 SP P13596 "RecName: Full=Neural cell adhesion molecule 1; Short=N-CAM-1; Short=NCAM-1; AltName: CD_antigen=CD56; Flags: Precursor [Rattus " 98.95 858 100.00 100.00 2.72e-57 SP P31836 "RecName: Full=Neural cell adhesion molecule 1; Short=N-CAM-1; Short=NCAM-1; Flags: Precursor [Bos taurus]" 98.95 853 97.87 98.94 4.69e-56 TPG DAA22362 "TPA: neural cell adhesion molecule 1 precursor [Bos taurus]" 98.95 853 97.87 98.94 4.93e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F3_module_2_of_NCAM rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $F3_module_2_of_NCAM '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 $F3_module_2_of_NCAM 1 mM [U-15N] 'sodium phosphate' 10 mM . NaCl 30 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 750 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQFCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label $sample_1 save_ save_15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_15N-TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label $sample_1 save_ save_15N-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label $sample_1 save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_DQFCOSY _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.27 0.01 pH temperature 298 . K 'ionic strength' 30 1 mM 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 'F3 module 2 of NCAM' _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 GLY HA2 H 3.94 0.005 2 2 1 1 GLY HA3 H 3.67 0.005 2 3 2 2 PRO HA H 4.23 0.005 1 4 2 2 PRO HB2 H 2.10 0.005 2 5 2 2 PRO HB3 H 1.92 0.005 2 6 2 2 PRO HG2 H 1.62 0.005 2 7 2 2 PRO HG3 H 1.56 0.005 2 8 2 2 PRO HD2 H 3.39 0.005 2 9 2 2 PRO HD3 H 3.00 0.005 2 10 3 3 SER H H 8.14 0.005 1 11 3 3 SER HA H 4.46 0.005 1 12 3 3 SER HB2 H 3.91 0.005 2 13 3 3 SER N N 110.71 0.01 1 14 4 4 ALA H H 8.67 0.005 1 15 4 4 ALA HA H 4.53 0.005 1 16 4 4 ALA HB H 1.38 0.005 1 17 4 4 ALA N N 122.64 0.01 1 18 5 5 PRO HA H 4.46 0.005 1 19 5 5 PRO HB2 H 1.58 0.005 2 20 5 5 PRO HG2 H 1.80 0.005 2 21 5 5 PRO HG3 H 1.70 0.005 2 22 5 5 PRO HD2 H 3.79 0.005 2 23 5 5 PRO HD3 H 3.65 0.005 2 24 6 6 LYS H H 8.10 0.005 1 25 6 6 LYS HA H 4.48 0.005 1 26 6 6 LYS HB2 H 1.80 0.005 2 27 6 6 LYS HB3 H 1.58 0.005 2 28 6 6 LYS HE2 H 2.93 0.005 2 29 6 6 LYS N N 114.20 0.01 1 30 7 7 LEU H H 8.23 0.005 1 31 7 7 LEU HA H 5.26 0.005 1 32 7 7 LEU HB2 H 1.60 0.005 2 33 7 7 LEU HG H 1.39 0.005 1 34 7 7 LEU HD1 H 0.60 0.005 2 35 7 7 LEU HD2 H 0.48 0.005 2 36 7 7 LEU N N 116.38 0.01 1 37 8 8 GLU H H 7.77 0.005 1 38 8 8 GLU HA H 4.31 0.005 1 39 8 8 GLU HB2 H 1.70 0.005 2 40 8 8 GLU HB3 H 1.91 0.005 2 41 8 8 GLU HG2 H 2.06 0.005 2 42 8 8 GLU HG3 H 2.10 0.005 2 43 8 8 GLU N N 115.39 0.01 1 44 9 9 GLY H H 8.60 0.005 1 45 9 9 GLY HA2 H 3.16 0.005 2 46 9 9 GLY HA3 H 4.72 0.005 2 47 9 9 GLY N N 106.53 0.01 1 48 10 10 GLN H H 8.60 0.005 1 49 10 10 GLN HA H 4.55 0.005 1 50 10 10 GLN HB2 H 1.85 0.005 2 51 10 10 GLN HB3 H 1.90 0.005 2 52 10 10 GLN HG2 H 2.15 0.005 2 53 10 10 GLN HG3 H 2.17 0.005 2 54 10 10 GLN HE21 H 7.52 0.005 2 55 10 10 GLN HE22 H 6.75 0.005 2 56 10 10 GLN N N 117.66 0.01 1 57 10 10 GLN NE2 N 107.81 0.01 1 58 11 11 MET H H 9.01 0.005 1 59 11 11 MET HA H 4.49 0.005 1 60 11 11 MET HB2 H 2.13 0.005 2 61 11 11 MET HB3 H 2.00 0.005 2 62 11 11 MET HG2 H 2.88 0.005 2 63 11 11 MET HG3 H 2.68 0.005 2 64 11 11 MET HE H 2.07 0.005 1 65 11 11 MET N N 122.88 0.01 1 66 12 12 GLY H H 8.53 0.005 1 67 12 12 GLY HA2 H 4.07 0.005 2 68 12 12 GLY HA3 H 3.74 0.005 2 69 12 12 GLY N N 106.73 0.01 1 70 13 13 GLU H H 8.85 0.005 1 71 13 13 GLU HA H 4.01 0.005 1 72 13 13 GLU HB2 H 1.96 0.005 2 73 13 13 GLU HB3 H 2.04 0.005 2 74 13 13 GLU HG2 H 2.30 0.005 2 75 13 13 GLU N N 118.23 0.01 1 76 14 14 ASP H H 8.05 0.005 1 77 14 14 ASP HA H 4.49 0.005 1 78 14 14 ASP HB2 H 2.76 0.005 2 79 14 14 ASP HB3 H 2.99 0.005 2 80 14 14 ASP N N 111.65 0.01 1 81 15 15 GLY H H 7.91 0.005 1 82 15 15 GLY HA2 H 4.81 0.005 2 83 15 15 GLY HA3 H 3.88 0.005 2 84 15 15 GLY N N 103.37 0.01 1 85 16 16 ASN H H 7.68 0.005 1 86 16 16 ASN HA H 4.32 0.005 1 87 16 16 ASN HB2 H 1.98 0.005 2 88 16 16 ASN HB3 H 0.58 0.005 2 89 16 16 ASN HD21 H 6.86 0.005 2 90 16 16 ASN HD22 H 6.42 0.005 2 91 16 16 ASN N N 114.01 0.01 1 92 16 16 ASN ND2 N 105.26 0.01 1 93 17 17 SER H H 7.13 0.005 1 94 17 17 SER HA H 4.90 0.005 1 95 17 17 SER HB2 H 3.66 0.005 2 96 17 17 SER HB3 H 4.03 0.005 2 97 17 17 SER N N 105.31 0.01 1 98 18 18 ILE H H 8.73 0.005 1 99 18 18 ILE HA H 4.34 0.005 1 100 18 18 ILE HB H 1.23 0.005 1 101 18 18 ILE HG12 H 0.92 0.005 2 102 18 18 ILE HG13 H 0.25 0.005 2 103 18 18 ILE HG2 H 0.02 0.005 1 104 18 18 ILE HD1 H -0.05 0.005 1 105 18 18 ILE N N 114.18 0.01 1 106 19 19 LYS H H 7.99 0.005 1 107 19 19 LYS HA H 4.67 0.005 1 108 19 19 LYS HB2 H 1.70 0.005 2 109 19 19 LYS HG2 H 1.24 0.005 4 110 19 19 LYS HG3 H 1.31 0.005 4 111 19 19 LYS HD2 H 0.91 0.005 4 112 19 19 LYS N N 123.49 0.01 1 113 20 20 VAL H H 8.90 0.005 1 114 20 20 VAL HA H 4.02 0.005 1 115 20 20 VAL HB H 1.91 0.005 1 116 20 20 VAL HG1 H 0.30 0.005 1 117 20 20 VAL HG2 H 0.42 0.005 1 118 20 20 VAL N N 123.55 0.01 1 119 21 21 ASN H H 8.86 0.005 1 120 21 21 ASN HA H 4.75 0.005 1 121 21 21 ASN HB2 H 2.54 0.005 2 122 21 21 ASN HD21 H 7.10 0.005 2 123 21 21 ASN HD22 H 6.57 0.005 2 124 21 21 ASN N N 121.70 0.01 1 125 21 21 ASN ND2 N 106.86 0.01 1 126 22 22 LEU H H 7.92 0.005 1 127 22 22 LEU HA H 4.33 0.005 1 128 22 22 LEU HB2 H 1.14 0.005 2 129 22 22 LEU HB3 H 0.62 0.005 4 130 22 22 LEU HG H 0.99 0.005 1 131 22 22 LEU HD1 H -0.085 0.005 2 132 22 22 LEU HD2 H 0.02 0.005 2 133 22 22 LEU N N 117.21 0.01 1 134 23 23 ILE H H 8.90 0.005 1 135 23 23 ILE HA H 4.10 0.005 1 136 23 23 ILE HB H 1.74 0.005 1 137 23 23 ILE HG12 H 1.02 0.005 2 138 23 23 ILE HG13 H 1.17 0.005 2 139 23 23 ILE HG2 H 0.79 0.005 1 140 23 23 ILE HD1 H 0.58 0.005 1 141 23 23 ILE N N 122.83 0.01 1 142 24 24 LYS H H 8.37 0.005 1 143 24 24 LYS HA H 4.08 0.005 1 144 24 24 LYS HB2 H 1.78 0.005 2 145 24 24 LYS HG2 H 1.43 0.005 2 146 24 24 LYS HE2 H 2.99 0.005 2 147 24 24 LYS N N 123.77 0.01 1 148 25 25 GLN H H 8.49 0.005 1 149 25 25 GLN HA H 4.57 0.005 1 150 25 25 GLN HB2 H 1.71 0.005 2 151 25 25 GLN HB3 H 2.21 0.005 2 152 25 25 GLN HG2 H 2.46 0.005 2 153 25 25 GLN HG3 H 2.58 0.005 2 154 25 25 GLN HE21 H 7.20 0.005 2 155 25 25 GLN HE22 H 7.07 0.005 2 156 25 25 GLN N N 117.89 0.01 1 157 25 25 GLN NE2 N 110.71 0.01 1 158 26 26 ASP H H 8.15 0.005 1 159 26 26 ASP HA H 4.80 0.005 1 160 26 26 ASP HB2 H 2.65 0.005 2 161 26 26 ASP N N 116.14 0.01 1 162 27 27 ASP H H 8.25 0.005 1 163 27 27 ASP HA H 4.41 0.005 1 164 27 27 ASP HB2 H 3.40 0.005 2 165 27 27 ASP HB3 H 2.55 0.005 2 166 27 27 ASP N N 119.23 0.01 1 167 28 28 GLY H H 8.54 0.005 1 168 28 28 GLY HA2 H 3.87 0.005 2 169 28 28 GLY HA3 H 3.64 0.005 2 170 28 28 GLY N N 103.07 0.01 1 171 29 29 GLY H H 8.56 0.005 1 172 29 29 GLY HA2 H 4.18 0.005 2 173 29 29 GLY HA3 H 3.67 0.005 2 174 29 29 GLY N N 103.70 0.01 1 175 30 30 SER H H 7.37 0.005 1 176 30 30 SER HA H 4.79 0.005 1 177 30 30 SER HB2 H 3.75 0.005 2 178 30 30 SER HB3 H 3.62 0.005 2 179 30 30 SER N N 111.89 0.01 1 180 31 31 PRO HA H 4.33 0.005 1 181 31 31 PRO HB2 H 2.23 0.005 2 182 31 31 PRO HB3 H 1.74 0.005 2 183 31 31 PRO HG2 H 1.96 0.005 2 184 31 31 PRO HD2 H 3.73 0.005 2 185 31 31 PRO HD3 H 3.58 0.005 2 186 32 32 ILE H H 8.69 0.005 1 187 32 32 ILE HA H 3.52 0.005 1 188 32 32 ILE HB H 1.71 0.005 1 189 32 32 ILE HG12 H 1.61 0.005 2 190 32 32 ILE HG13 H 1.19 0.005 2 191 32 32 ILE HG2 H 0.29 0.005 1 192 32 32 ILE HD1 H 0.80 0.005 1 193 32 32 ILE N N 118.27 0.01 1 194 33 33 ARG H H 9.09 0.005 1 195 33 33 ARG HA H 4.20 0.005 1 196 33 33 ARG HB2 H 1.58 0.005 2 197 33 33 ARG HB3 H 1.28 0.005 2 198 33 33 ARG HG2 H 1.48 0.005 2 199 33 33 ARG HD2 H 2.91 0.005 2 200 33 33 ARG HD3 H 2.94 0.005 2 201 33 33 ARG N N 122.71 0.01 1 202 34 34 HIS H H 7.18 0.005 1 203 34 34 HIS HB2 H 3.42 0.005 2 204 34 34 HIS HB3 H 2.90 0.005 2 205 34 34 HIS HD1 H 6.48 0.005 1 206 34 34 HIS HD2 H 7.45 0.005 1 207 35 35 TYR H H 8.94 0.005 1 208 35 35 TYR HA H 5.41 0.005 1 209 35 35 TYR HB2 H 2.61 0.005 2 210 35 35 TYR HB3 H 2.56 0.005 2 211 35 35 TYR HD1 H 6.69 0.005 3 212 35 35 TYR HE1 H 6.75 0.005 3 213 35 35 TYR N N 110.85 0.01 1 214 36 36 LEU H H 9.46 0.005 1 215 36 36 LEU HA H 5.19 0.005 1 216 36 36 LEU HB2 H 1.69 0.005 2 217 36 36 LEU HG H 1.44 0.005 1 218 36 36 LEU HD1 H 0.65 0.005 2 219 36 36 LEU HD2 H 0.81 0.005 2 220 36 36 LEU N N 118.51 0.01 1 221 37 37 VAL H H 9.43 0.005 1 222 37 37 VAL HA H 5.05 0.005 1 223 37 37 VAL HB H 2.19 0.005 1 224 37 37 VAL HG1 H 0.88 0.005 2 225 37 37 VAL N N 121.24 0.01 1 226 38 38 LYS H H 9.15 0.005 1 227 38 38 LYS HA H 5.63 0.005 1 228 38 38 LYS HB2 H 1.68 0.005 2 229 38 38 LYS HB3 H 1.55 0.005 2 230 38 38 LYS HG2 H 1.28 0.005 2 231 38 38 LYS HG3 H 1.21 0.005 2 232 38 38 LYS HD2 H 0.99 0.005 2 233 38 38 LYS HD3 H 0.91 0.005 2 234 38 38 LYS HE2 H 1.81 0.005 2 235 38 38 LYS N N 121.86 0.01 1 236 39 39 TYR H H 9.33 0.005 1 237 39 39 TYR HA H 6.25 0.005 1 238 39 39 TYR HB2 H 3.26 0.005 2 239 39 39 TYR HB3 H 3.08 0.005 2 240 39 39 TYR HD1 H 6.91 0.005 3 241 39 39 TYR HE1 H 6.72 0.005 3 242 39 39 TYR N N 115.66 0.01 1 243 40 40 ARG H H 8.67 0.005 1 244 40 40 ARG HA H 4.46 0.005 1 245 40 40 ARG HB2 H 2.16 0.005 2 246 40 40 ARG HG2 H 1.04 0.005 4 247 40 40 ARG HG3 H 0.36 0.005 4 248 40 40 ARG HD2 H 0.59 0.005 4 249 40 40 ARG N N 108.70 0.01 1 250 41 41 ALA H H 8.61 0.005 1 251 41 41 ALA HA H 3.90 0.005 1 252 41 41 ALA HB H 0.80 0.005 1 253 41 41 ALA N N 121.27 0.01 1 254 42 42 LEU H H 7.92 0.005 1 255 42 42 LEU HA H 3.49 0.005 1 256 42 42 LEU HB2 H 1.32 0.005 2 257 42 42 LEU HD1 H 0.61 0.005 2 258 42 42 LEU HD2 H 0.67 0.005 2 259 42 42 LEU N N 117.57 0.01 1 260 43 43 ALA H H 8.11 0.005 1 261 43 43 ALA HA H 3.97 0.005 1 262 43 43 ALA HB H 1.32 0.005 1 263 43 43 ALA N N 114.11 0.01 1 264 44 44 SER H H 7.69 0.005 1 265 44 44 SER HA H 4.69 0.005 1 266 44 44 SER HB2 H 3.71 0.005 2 267 44 44 SER HB3 H 3.79 0.005 2 268 44 44 SER N N 109.83 0.01 1 269 45 45 GLU H H 8.19 0.005 1 270 45 45 GLU HA H 4.26 0.005 1 271 45 45 GLU HB2 H 1.90 0.005 2 272 45 45 GLU HB3 H 2.02 0.005 2 273 45 45 GLU HG2 H 2.25 0.005 2 274 45 45 GLU HG3 H 2.34 0.005 2 275 45 45 GLU N N 115.21 0.01 1 276 46 46 TRP H H 7.94 0.005 1 277 46 46 TRP HA H 4.31 0.005 1 278 46 46 TRP HB2 H 3.29 0.005 2 279 46 46 TRP HB3 H 2.95 0.005 2 280 46 46 TRP HE1 H 10.19 0.005 1 281 46 46 TRP HE3 H 7.42 0.005 1 282 46 46 TRP HZ2 H 7.36 0.005 1 283 46 46 TRP HZ3 H 6.86 0.005 1 284 46 46 TRP HH2 H 6.94 0.005 1 285 46 46 TRP N N 116.51 0.01 1 286 46 46 TRP NE1 N 125.42 0.01 1 287 47 47 LYS H H 8.08 0.005 1 288 47 47 LYS HA H 4.49 0.005 1 289 47 47 LYS HB2 H 1.30 0.005 4 290 47 47 LYS HB3 H 1.67 0.005 4 291 47 47 LYS N N 119.08 0.01 1 292 48 48 PRO HA H 4.33 0.005 1 293 48 48 PRO HB2 H 2.37 0.005 2 294 48 48 PRO HB3 H 1.82 0.005 2 295 48 48 PRO HG2 H 2.01 0.005 2 296 48 48 PRO HD2 H 3.62 0.005 2 297 48 48 PRO HD3 H 3.86 0.005 2 298 49 49 GLU H H 8.49 0.005 1 299 49 49 GLU HA H 4.45 0.005 1 300 49 49 GLU HB2 H 1.91 0.005 2 301 49 49 GLU HG2 H 2.01 0.005 2 302 49 49 GLU N N 120.87 0.01 1 303 50 50 ILE H H 9.12 0.005 1 304 50 50 ILE HA H 4.29 0.005 1 305 50 50 ILE HB H 1.71 0.005 1 306 50 50 ILE HG12 H 1.09 0.005 2 307 50 50 ILE HG2 H 0.87 0.005 1 308 50 50 ILE HD1 H 0.90 0.005 1 309 50 50 ILE N N 121.55 0.01 1 310 51 51 ARG H H 8.64 0.005 1 311 51 51 ARG HA H 5.15 0.005 1 312 51 51 ARG HB2 H 1.57 0.005 2 313 51 51 ARG HG2 H 1.13 0.005 2 314 51 51 ARG HG3 H 1.23 0.005 2 315 51 51 ARG HD2 H 2.65 0.005 2 316 51 51 ARG HD3 H 2.75 0.005 2 317 51 51 ARG N N 122.92 0.01 1 318 52 52 LEU H H 9.50 0.005 1 319 52 52 LEU HA H 5.01 0.005 1 320 52 52 LEU HB2 H 1.63 0.005 2 321 52 52 LEU HB3 H 1.86 0.005 2 322 52 52 LEU HG H 1.59 0.005 1 323 52 52 LEU HD1 H 0.69 0.005 2 324 52 52 LEU HD2 H 0.79 0.005 2 325 52 52 LEU N N 124.23 0.01 1 326 53 53 PRO HB2 H 2.47 0.005 2 327 53 53 PRO HG2 H 2.09 0.005 2 328 53 53 PRO HG3 H 2.02 0.005 2 329 53 53 PRO HD2 H 3.93 0.005 2 330 53 53 PRO HD3 H 3.69 0.005 2 331 55 55 GLY HA2 H 4.03 0.005 2 332 55 55 GLY HA3 H 3.88 0.005 2 333 56 56 SER H H 7.69 0.005 1 334 56 56 SER HA H 4.40 0.005 1 335 56 56 SER HB2 H 3.77 0.005 2 336 56 56 SER HB3 H 3.71 0.005 2 337 56 56 SER N N 112.53 0.01 1 338 57 57 ASP H H 8.71 0.005 1 339 57 57 ASP N N 115.77 0.01 1 340 58 58 HIS H H 7.46 0.005 1 341 58 58 HIS HA H 5.36 0.005 1 342 58 58 HIS HB2 H 3.32 0.005 2 343 58 58 HIS HB3 H 2.55 0.005 2 344 58 58 HIS HD2 H 6.20 0.005 1 345 58 58 HIS HE1 H 7.71 0.005 1 346 58 58 HIS N N 109.78 0.01 1 347 59 59 VAL H H 8.66 0.005 1 348 59 59 VAL HA H 4.22 0.005 1 349 59 59 VAL HB H 1.84 0.005 1 350 59 59 VAL HG1 H 0.83 0.005 2 351 59 59 VAL HG2 H 0.69 0.005 2 352 59 59 VAL N N 112.29 0.01 1 353 60 60 MET H H 8.73 0.005 1 354 60 60 MET HA H 5.26 0.005 1 355 60 60 MET HB2 H 1.93 0.005 2 356 60 60 MET HB3 H 2.35 0.005 2 357 60 60 MET HG2 H 2.61 0.005 2 358 60 60 MET HE H 1.90 0.005 1 359 60 60 MET N N 122.64 0.01 1 360 61 61 LEU H H 8.62 0.005 1 361 61 61 LEU HA H 4.49 0.005 1 362 61 61 LEU HB2 H 1.52 0.005 2 363 61 61 LEU HG H 1.09 0.005 1 364 61 61 LEU HD1 H 0.14 0.005 2 365 61 61 LEU HD2 H 0.07 0.005 2 366 61 61 LEU N N 121.66 0.01 1 367 62 62 LYS H H 8.19 0.005 1 368 62 62 LYS HA H 4.53 0.005 1 369 62 62 LYS HB2 H 1.66 0.005 2 370 62 62 LYS HB3 H 1.59 0.005 2 371 62 62 LYS HG2 H 1.73 0.005 4 372 62 62 LYS HD2 H 1.23 0.005 2 373 62 62 LYS HD3 H 1.26 0.005 2 374 62 62 LYS HE3 H 2.89 0.005 2 375 62 62 LYS N N 115.51 0.01 1 376 63 63 SER H H 8.71 0.005 1 377 63 63 SER HA H 3.71 0.005 1 378 63 63 SER HB2 H 4.04 0.005 2 379 63 63 SER HB3 H 3.79 0.005 2 380 63 63 SER N N 107.81 0.01 1 381 64 64 LEU H H 7.77 0.005 1 382 64 64 LEU HA H 4.12 0.005 1 383 64 64 LEU HB2 H 1.04 0.005 2 384 64 64 LEU HB3 H 1.22 0.005 4 385 64 64 LEU N N 113.22 0.01 1 386 65 65 ASP H H 8.46 0.005 1 387 65 65 ASP HA H 4.44 0.005 1 388 65 65 ASP HB2 H 2.65 0.005 2 389 65 65 ASP HB3 H 2.47 0.005 2 390 65 65 ASP N N 116.01 0.01 1 391 66 66 TRP H H 8.25 0.005 1 392 66 66 TRP HA H 4.39 0.005 1 393 66 66 TRP HB2 H 3.43 0.005 2 394 66 66 TRP HB3 H 2.96 0.005 2 395 66 66 TRP HD1 H 7.28 0.005 1 396 66 66 TRP HE1 H 9.97 0.005 1 397 66 66 TRP HE3 H 7.78 0.005 1 398 66 66 TRP HZ2 H 7.33 0.005 1 399 66 66 TRP HZ3 H 6.97 0.005 1 400 66 66 TRP HH2 H 7.26 0.005 1 401 66 66 TRP N N 117.25 0.01 1 402 66 66 TRP NE1 N 124.09 0.01 1 403 67 67 ASN H H 8.40 0.005 1 404 67 67 ASN HA H 4.18 0.005 1 405 67 67 ASN HB2 H 2.40 0.005 2 406 67 67 ASN HB3 H 3.25 0.005 2 407 67 67 ASN HD21 H 7.63 0.005 2 408 67 67 ASN HD22 H 6.87 0.005 2 409 67 67 ASN N N 116.59 0.01 1 410 67 67 ASN ND2 N 107.14 0.01 1 411 68 68 ALA H H 8.13 0.005 1 412 68 68 ALA HA H 4.67 0.005 1 413 68 68 ALA HB H 1.03 0.005 1 414 68 68 ALA N N 115.85 0.01 1 415 69 69 GLU H H 7.99 0.005 1 416 69 69 GLU HA H 4.69 0.005 1 417 69 69 GLU HB2 H 1.80 0.005 2 418 69 69 GLU HB3 H 1.65 0.005 2 419 69 69 GLU HG2 H 2.08 0.005 2 420 69 69 GLU HG3 H 1.93 0.005 2 421 69 69 GLU N N 115.79 0.01 1 422 70 70 TYR H H 8.85 0.005 1 423 70 70 TYR HA H 4.85 0.005 1 424 70 70 TYR HB2 H 1.03 0.005 2 425 70 70 TYR HD2 H 6.68 0.005 3 426 70 70 TYR N N 119.62 0.01 1 427 71 71 GLU H H 8.80 0.005 1 428 71 71 GLU HA H 5.37 0.005 1 429 71 71 GLU HB2 H 1.91 0.005 2 430 71 71 GLU HB3 H 1.88 0.005 2 431 71 71 GLU HG2 H 2.14 0.005 2 432 71 71 GLU HG3 H 2.26 0.005 2 433 71 71 GLU N N 109.10 0.01 1 434 72 72 VAL H H 9.01 0.005 1 435 72 72 VAL HA H 5.16 0.005 1 436 72 72 VAL HB H 2.05 0.005 1 437 72 72 VAL HG1 H 0.92 0.005 1 438 72 72 VAL HG2 H 1.02 0.005 1 439 72 72 VAL N N 116.36 0.01 1 440 73 73 TYR H H 9.62 0.005 1 441 73 73 TYR HA H 5.89 0.005 1 442 73 73 TYR HB2 H 2.77 0.005 2 443 73 73 TYR HD1 H 7.02 0.005 3 444 73 73 TYR HE1 H 6.62 0.005 3 445 73 73 TYR N N 120.88 0.01 1 446 74 74 VAL H H 9.03 0.005 1 447 74 74 VAL HA H 5.27 0.005 1 448 74 74 VAL HB H 1.82 0.005 1 449 74 74 VAL HG1 H 0.80 0.005 1 450 74 74 VAL HG2 H 0.84 0.005 1 451 74 74 VAL N N 116.87 0.01 1 452 75 75 VAL H H 8.97 0.005 1 453 75 75 VAL HA H 4.22 0.005 1 454 75 75 VAL HB H 1.99 0.005 1 455 75 75 VAL HG1 H 0.97 0.005 1 456 75 75 VAL HG2 H 0.89 0.005 1 457 75 75 VAL N N 121.83 0.01 1 458 76 76 ALA H H 8.84 0.005 1 459 76 76 ALA HA H 4.70 0.005 1 460 76 76 ALA HB H 1.29 0.005 1 461 76 76 ALA N N 123.66 0.01 1 462 77 77 GLU H H 8.12 0.005 1 463 77 77 GLU HA H 5.11 0.005 1 464 77 77 GLU HB2 H 1.65 0.005 2 465 77 77 GLU HB3 H 1.60 0.005 2 466 77 77 GLU HG2 H 2.08 0.005 2 467 77 77 GLU N N 116.69 0.01 1 468 78 78 ASN H H 8.86 0.005 1 469 78 78 ASN HA H 4.66 0.005 1 470 78 78 ASN HB2 H 3.27 0.005 2 471 78 78 ASN HB3 H 2.52 0.005 2 472 78 78 ASN HD21 H 7.72 0.005 2 473 78 78 ASN HD22 H 7.31 0.005 2 474 78 78 ASN N N 120.84 0.01 1 475 78 78 ASN ND2 N 109.46 0.01 1 476 79 79 GLN HA H 3.96 0.005 1 477 79 79 GLN HB2 H 2.00 0.005 2 478 79 79 GLN HB3 H 1.95 0.005 2 479 79 79 GLN HG2 H 2.35 0.005 2 480 80 80 GLN H H 7.80 0.005 1 481 80 80 GLN HA H 4.23 0.005 1 482 80 80 GLN HB2 H 1.93 0.005 2 483 80 80 GLN HB3 H 2.02 0.005 2 484 80 80 GLN HG2 H 2.24 0.005 2 485 80 80 GLN HG3 H 2.18 0.005 2 486 80 80 GLN HE21 H 6.81 0.005 2 487 80 80 GLN HE22 H 7.49 0.005 2 488 80 80 GLN N N 110.78 0.01 1 489 80 80 GLN NE2 N 107.71 0.01 1 490 81 81 GLY H H 7.85 0.005 1 491 81 81 GLY HA2 H 4.28 0.005 2 492 81 81 GLY HA3 H 3.97 0.005 2 493 81 81 GLY N N 102.57 0.01 1 494 82 82 LYS H H 8.29 0.005 1 495 82 82 LYS HA H 4.97 0.005 1 496 82 82 LYS HB2 H 1.59 0.005 2 497 82 82 LYS HG2 H 1.16 0.005 2 498 82 82 LYS HD2 H 1.47 0.005 4 499 82 82 LYS HD3 H 1.85 0.005 4 500 82 82 LYS HE2 H 2.86 0.005 2 501 82 82 LYS N N 113.39 0.01 1 502 83 83 SER H H 9.08 0.005 1 503 83 83 SER HA H 4.40 0.005 1 504 83 83 SER HB2 H 4.22 0.005 2 505 83 83 SER HB3 H 3.58 0.005 2 506 83 83 SER N N 114.18 0.01 1 507 84 84 LYS H H 8.35 0.005 1 508 84 84 LYS HA H 4.26 0.005 1 509 84 84 LYS HB2 H 1.86 0.005 2 510 84 84 LYS HG2 H 1.57 0.005 2 511 84 84 LYS HD2 H 1.75 0.005 2 512 84 84 LYS HE2 H 3.04 0.005 2 513 84 84 LYS N N 114.00 0.01 1 514 85 85 ALA H H 8.61 0.005 1 515 85 85 ALA HA H 4.52 0.005 1 516 85 85 ALA HB H 1.18 0.005 1 517 85 85 ALA N N 121.40 0.01 1 518 86 86 ALA H H 9.15 0.005 1 519 86 86 ALA HA H 4.65 0.005 1 520 86 86 ALA HB H 1.48 0.005 1 521 86 86 ALA N N 123.06 0.01 1 522 87 87 HIS H H 8.63 0.005 1 523 87 87 HIS HA H 5.64 0.005 1 524 87 87 HIS HB2 H 2.85 0.005 2 525 87 87 HIS HB3 H 3.02 0.005 2 526 87 87 HIS HD2 H 6.03 0.005 1 527 87 87 HIS HE1 H 7.75 0.005 1 528 87 87 HIS N N 117.17 0.01 1 529 88 88 PHE H H 8.76 0.005 1 530 88 88 PHE HA H 4.73 0.005 1 531 88 88 PHE HB2 H 3.03 0.005 2 532 88 88 PHE HB3 H 2.59 0.005 2 533 88 88 PHE HD1 H 7.02 0.005 3 534 88 88 PHE HE1 H 7.09 0.005 3 535 88 88 PHE N N 122.86 0.01 1 536 89 89 VAL H H 7.51 0.005 1 537 89 89 VAL HA H 4.98 0.005 1 538 89 89 VAL HB H 1.79 0.005 1 539 89 89 VAL HG1 H 0.75 0.005 1 540 89 89 VAL HG2 H 0.65 0.005 1 541 89 89 VAL N N 119.67 0.01 1 542 90 90 PHE H H 8.34 0.005 1 543 90 90 PHE HB2 H 2.97 0.005 2 544 90 90 PHE HB3 H 2.81 0.005 2 545 90 90 PHE HD1 H 6.76 0.005 3 546 90 90 PHE HE1 H 6.63 0.005 3 547 90 90 PHE HZ H 6.34 0.005 1 548 90 90 PHE N N 115.82 0.01 1 549 91 91 ARG H H 8.40 0.005 1 550 91 91 ARG HA H 5.47 0.005 1 551 91 91 ARG HB2 H 1.74 0.005 2 552 91 91 ARG HB3 H 1.63 0.005 2 553 91 91 ARG HG2 H 1.32 0.005 2 554 91 91 ARG HD2 H 3.11 0.005 2 555 91 91 ARG HE H 7.14 0.005 1 556 91 91 ARG N N 115.26 0.01 1 557 92 92 THR H H 9.08 0.005 1 558 92 92 THR HA H 4.59 0.005 1 559 92 92 THR HB H 4.78 0.005 1 560 92 92 THR HG2 H 1.26 0.005 1 561 92 92 THR N N 110.24 0.01 1 562 93 93 SER H H 8.48 0.005 1 563 93 93 SER HA H 4.58 0.005 1 564 93 93 SER HB2 H 4.16 0.005 2 565 93 93 SER HB3 H 4.11 0.005 2 566 93 93 SER N N 110.30 0.01 1 567 94 94 ALA H H 8.42 0.005 1 568 94 94 ALA HA H 4.41 0.005 1 569 94 94 ALA HB H 1.37 0.005 1 570 94 94 ALA N N 119.01 0.01 1 571 95 95 GLN H H 7.93 0.005 1 572 95 95 GLN HA H 3.26 0.005 1 573 95 95 GLN HB2 H 1.14 0.005 2 574 95 95 GLN HB3 H 1.47 0.005 2 575 95 95 GLN HG2 H 1.61 0.005 2 576 95 95 GLN HE21 H 6.93 0.005 2 577 95 95 GLN HE22 H 6.46 0.005 2 578 95 95 GLN N N 119.82 0.01 1 579 95 95 GLN NE2 N 106.64 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 109 '110,111' 129 '246,247,248' '289,290' 371 384 '498,499' stop_ save_