data_6885 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H and 15N chemical shifts for the Ig1 module of FGFR1 ; _BMRB_accession_number 6885 _BMRB_flat_file_name bmr6885.str _Entry_type original _Submission_date 2005-11-03 _Accession_date 2005-11-04 _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 Vladislav Kiselyov V. . 2 Vladimir Berezin . . 3 Elisabeth Bock . . 4 Flemming Poulsen M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-11-06 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 First Module of FGFR1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16609835 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 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28 _Page_last 28 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ig1 module' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ig1 module' $Ig1_module stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ig1_module _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ig1 module of FGFR1' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; EARPAPTLPEQAQPWGVPVE VESLLVHPGDLLQLRCRLRD DVQSINWLRDGVQLVESNRT RITGEEVEVRDSIPADSGLY ACVTSSPSGSDTTYFSVNVS DALPSSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 GLU 2 10 ALA 3 11 ARG 4 12 PRO 5 13 ALA 6 14 PRO 7 15 THR 8 16 LEU 9 17 PRO 10 18 GLU 11 19 GLN 12 20 ALA 13 21 GLN 14 22 PRO 15 23 TRP 16 24 GLY 17 25 VAL 18 26 PRO 19 27 VAL 20 28 GLU 21 29 VAL 22 30 GLU 23 31 SER 24 32 LEU 25 33 LEU 26 34 VAL 27 35 HIS 28 36 PRO 29 37 GLY 30 38 ASP 31 39 LEU 32 40 LEU 33 41 GLN 34 42 LEU 35 43 ARG 36 44 CYS 37 45 ARG 38 46 LEU 39 47 ARG 40 48 ASP 41 49 ASP 42 50 VAL 43 51 GLN 44 52 SER 45 53 ILE 46 54 ASN 47 55 TRP 48 56 LEU 49 57 ARG 50 58 ASP 51 59 GLY 52 60 VAL 53 61 GLN 54 62 LEU 55 63 VAL 56 64 GLU 57 65 SER 58 66 ASN 59 67 ARG 60 68 THR 61 69 ARG 62 70 ILE 63 71 THR 64 72 GLY 65 73 GLU 66 74 GLU 67 75 VAL 68 76 GLU 69 77 VAL 70 78 ARG 71 79 ASP 72 80 SER 73 81 ILE 74 82 PRO 75 83 ALA 76 84 ASP 77 85 SER 78 86 GLY 79 87 LEU 80 88 TYR 81 89 ALA 82 90 CYS 83 91 VAL 84 92 THR 85 93 SER 86 94 SER 87 95 PRO 88 96 SER 89 97 GLY 90 98 SER 91 99 ASP 92 100 THR 93 101 THR 94 102 TYR 95 103 PHE 96 104 SER 97 105 VAL 98 106 ASN 99 107 VAL 100 108 SER 101 109 ASP 102 110 ALA 103 111 LEU 104 112 PRO 105 113 SER 106 114 SER 107 115 GLU 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 2CKN "Nmr Structure Of The First Ig Module Of Mouse Fgfr1" 88.79 95 100.00 100.00 1.21e-60 DBJ BAA02059 "FGF receptor-1 [Rattus norvegicus]" 99.07 822 98.11 99.06 3.91e-62 EMBL CAA36175 "precursor polypeptide (AA -21 to 799) [Mus musculus]" 99.07 820 100.00 100.00 3.17e-63 EMBL CAA40932 "FGF receptor-like molecule [Mus musculus]" 99.07 360 100.00 100.00 5.65e-66 GB AAA37290 "fibroblast growth factor-receptor precursor [Mus musculus]" 99.07 822 100.00 100.00 3.61e-63 GB AAB19327 "fibroblast growth factor receptor MB2 [mice, Peptide, 361 aa]" 99.07 361 100.00 100.00 6.05e-66 GB AAB19328 "fibroblast growth factor receptor MB1 [mice, Peptide, 376 aa]" 99.07 376 100.00 100.00 8.39e-66 GB AAC52182 "fibroblast growth factor receptor-1, long isoform precursor [Mus musculus]" 99.07 822 100.00 100.00 3.99e-63 GB AAH10200 "Fibroblast growth factor receptor 1 [Mus musculus]" 99.07 820 100.00 100.00 3.17e-63 PRF 1908208A "fibroblast growth factor receptor 1" 99.07 822 98.11 99.06 3.91e-62 PRF 2103285A "fibroblast growth factor receptor 1" 99.07 822 100.00 100.00 3.99e-63 REF NP_001073377 "fibroblast growth factor receptor 1 isoform 2 precursor [Mus musculus]" 99.07 820 100.00 100.00 3.17e-63 REF NP_034336 "fibroblast growth factor receptor 1 isoform 1 precursor [Mus musculus]" 99.07 822 100.00 100.00 3.65e-63 REF NP_077060 "fibroblast growth factor receptor 1 precursor [Rattus norvegicus]" 99.07 822 98.11 99.06 3.91e-62 REF XP_001492195 "PREDICTED: fibroblast growth factor receptor 1 isoformX1 [Equus caballus]" 99.07 820 97.17 98.11 5.32e-62 REF XP_002925298 "PREDICTED: basic fibroblast growth factor receptor 1-like [Ailuropoda melanoleuca]" 99.07 820 97.17 98.11 5.43e-62 SP P16092 "RecName: Full=Fibroblast growth factor receptor 1; Short=FGFR-1; Short=bFGF-R-1; AltName: Full=Basic fibroblast growth factor r" 99.07 822 100.00 100.00 3.65e-63 SP Q04589 "RecName: Full=Fibroblast growth factor receptor 1; Short=FGFR-1; Short=bFGF-R-1; AltName: Full=Basic fibroblast growth factor r" 99.07 822 98.11 99.06 3.91e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ig1_module 'house mouse' 10116 Eukaryota Metazoa Mus musculus 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 $Ig1_module '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 $Ig1_module 2 mM . H2O . mM . D2O . mM . 'sodium phosphate' 10 mM . NaCl 150 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ig1_module 2 mM [U-15N] H2O . mM . D2O . mM . 'sodium phosphate' 10 mM . NaCl 150 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_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_15N-TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label . save_ save_15N-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 1 mM pH 7.4 0.01 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 'Ig1 module' _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 9 1 GLU H H 8.32 0.005 1 2 9 1 GLU HA H 4.22 0.005 1 3 9 1 GLU HB2 H 1.99 0.005 2 4 9 1 GLU HB3 H 1.86 0.005 2 5 9 1 GLU HG2 H 2.18 0.005 2 6 9 1 GLU N N 122.54 0.02 1 7 10 2 ALA H H 8.33 0.005 1 8 10 2 ALA HA H 4.28 0.005 1 9 10 2 ALA HB H 1.34 0.005 1 10 10 2 ALA N N 125.6 0.02 1 11 11 3 ARG H H 8.26 0.005 1 12 11 3 ARG HA H 4.59 0.005 1 13 11 3 ARG HB2 H 1.68 0.005 2 14 11 3 ARG HB3 H 1.81 0.005 2 15 11 3 ARG HG2 H 1.63 0.005 2 16 11 3 ARG HD2 H 3.16 0.005 2 17 11 3 ARG N N 121.63 0.02 1 18 12 4 PRO HA H 4.38 0.005 1 19 12 4 PRO HB2 H 1.86 0.005 2 20 12 4 PRO HG2 H 1.99 0.005 2 21 12 4 PRO HD2 H 3.75 0.005 2 22 13 5 ALA H H 8.38 0.005 1 23 13 5 ALA HA H 4.52 0.005 1 24 13 5 ALA HB H 1.34 0.005 1 25 13 5 ALA N N 125.84 0.02 1 26 14 6 PRO HA H 4.46 0.005 1 27 14 6 PRO HB2 H 2.25 0.005 2 28 14 6 PRO HG2 H 1.99 0.005 2 29 14 6 PRO HG3 H 1.88 0.005 2 30 14 6 PRO HD2 H 3.63 0.005 2 31 15 7 THR H H 8.19 0.005 1 32 15 7 THR HA H 4.27 0.005 1 33 15 7 THR HB H 4.13 0.005 1 34 15 7 THR HG2 H 1.18 0.005 1 35 15 7 THR N N 114.89 0.02 1 36 16 8 LEU H H 8.26 0.005 1 37 16 8 LEU HA H 4.62 0.005 1 38 16 8 LEU HB2 H 1.55 0.005 2 39 16 8 LEU HD1 H 0.88 0.005 2 40 16 8 LEU N N 125.93 0.02 1 41 17 9 PRO HA H 4.36 0.005 1 42 17 9 PRO HB2 H 2.26 0.005 2 43 17 9 PRO HB3 H 1.88 0.005 2 44 17 9 PRO HG2 H 1.99 0.005 2 45 17 9 PRO HG3 H 2.02 0.005 2 46 17 9 PRO HD2 H 3.8 0.005 2 47 17 9 PRO HD3 H 3.62 0.005 2 48 18 10 GLU H H 8.53 0.005 1 49 18 10 GLU HA H 4.16 0.005 1 50 18 10 GLU HB2 H 2 0.005 2 51 18 10 GLU HB3 H 1.94 0.005 2 52 18 10 GLU HG2 H 2.27 0.005 2 53 18 10 GLU HG3 H 2.22 0.005 2 54 18 10 GLU N N 120.41 0.02 1 55 19 11 GLN H H 8.27 0.005 1 56 19 11 GLN HA H 4.28 0.005 1 57 19 11 GLN HB2 H 2.08 0.005 2 58 19 11 GLN HB3 H 1.95 0.005 2 59 19 11 GLN HG2 H 2.32 0.005 2 60 19 11 GLN HE21 H 7.52 0.005 2 61 19 11 GLN HE22 H 6.83 0.005 2 62 19 11 GLN N N 120.6 0.02 1 63 19 11 GLN NE2 N 112.41 0.02 1 64 20 12 ALA H H 8.22 0.005 1 65 20 12 ALA HA H 4.25 0.005 1 66 20 12 ALA HB H 1.33 0.005 1 67 20 12 ALA N N 125.14 0.02 1 68 21 13 GLN H H 8.21 0.005 1 69 21 13 GLN HA H 4.5 0.005 1 70 21 13 GLN HB2 H 1.83 0.005 2 71 21 13 GLN HB3 H 1.74 0.005 2 72 21 13 GLN HG2 H 2.28 0.005 2 73 21 13 GLN HE21 H 7.44 0.005 2 74 21 13 GLN HE22 H 6.81 0.005 2 75 21 13 GLN N N 120 0.02 1 76 21 13 GLN NE2 N 112.27 0.02 1 77 22 14 PRO HA H 4.32 0.005 1 78 22 14 PRO HB2 H 2.14 0.005 2 79 22 14 PRO HB3 H 1.75 0.005 2 80 22 14 PRO HG2 H 1.85 0.005 2 81 22 14 PRO HD2 H 3.63 0.005 2 82 22 14 PRO HD3 H 3.48 0.005 2 83 23 15 TRP H H 7.97 0.005 1 84 23 15 TRP HA H 4.63 0.005 1 85 23 15 TRP HB2 H 3.25 0.005 2 86 23 15 TRP HD1 H 7.22 0.005 1 87 23 15 TRP HE1 H 10.17 0.005 1 88 23 15 TRP HE3 H 7.6 0.005 1 89 23 15 TRP HZ2 H 7.45 0.005 1 90 23 15 TRP HZ3 H 7.08 0.005 1 91 23 15 TRP HH2 H 7.16 0.005 1 92 23 15 TRP N N 120.15 0.02 1 93 23 15 TRP NE1 N 129.67 0.02 1 94 24 16 GLY H H 7.92 0.005 1 95 24 16 GLY HA2 H 3.76 0.005 2 96 24 16 GLY N N 110.85 0.02 1 97 25 17 VAL H H 7.75 0.005 1 98 25 17 VAL HA H 4.26 0.005 1 99 25 17 VAL HB H 1.96 0.005 1 100 25 17 VAL HG1 H 0.87 0.005 2 101 25 17 VAL HG2 H 0.83 0.005 2 102 25 17 VAL N N 120.5 0.02 1 103 26 18 PRO HA H 4.27 0.005 1 104 27 19 VAL H H 8.01 0.005 1 105 27 19 VAL HA H 4.06 0.005 1 106 27 19 VAL HB H 1.99 0.005 1 107 27 19 VAL HG1 H 0.86 0.005 2 108 27 19 VAL N N 119.83 0.02 1 109 28 20 GLU H H 8.31 0.005 1 110 28 20 GLU HA H 4.37 0.005 1 111 28 20 GLU HB2 H 2.01 0.005 2 112 28 20 GLU HB3 H 1.94 0.005 2 113 28 20 GLU HG2 H 2.24 0.005 2 114 28 20 GLU HG3 H 2.20 0.005 2 115 28 20 GLU N N 123.35 0.02 1 116 29 21 VAL H H 8.16 0.005 1 117 29 21 VAL HA H 4.26 0.005 1 118 29 21 VAL HB H 1.84 0.005 1 119 29 21 VAL HG1 H 0.71 0.005 2 120 29 21 VAL N N 121.88 0.02 1 121 30 22 GLU H H 8.2 0.005 1 122 30 22 GLU HA H 4.5 0.005 1 123 30 22 GLU HB2 H 2.13 0.005 2 124 30 22 GLU HB3 H 2.02 0.005 2 125 30 22 GLU HG2 H 2.28 0.005 2 126 30 22 GLU HG3 H 2.23 0.005 2 127 30 22 GLU N N 127.79 0.02 1 128 31 23 SER H H 8.86 0.005 1 129 31 23 SER HA H 5.31 0.005 1 130 31 23 SER HB2 H 3.86 0.005 2 131 31 23 SER HB3 H 3.82 0.005 2 132 31 23 SER N N 121.52 0.02 1 133 32 24 LEU H H 9.04 0.005 1 134 32 24 LEU HA H 4.79 0.005 1 135 32 24 LEU HB2 H 1.63 0.005 4 136 32 24 LEU HB3 H 1.56 0.005 4 137 32 24 LEU HD1 H 1.52 0.005 4 138 32 24 LEU N N 127.67 0.02 1 139 33 25 LEU H H 8.51 0.005 1 140 33 25 LEU HA H 5.28 0.005 1 141 33 25 LEU HB2 H 1.69 0.005 2 142 33 25 LEU HB3 H 1.50 0.005 2 143 33 25 LEU HD1 H 1.45 0.005 4 144 33 25 LEU N N 128.31 0.02 1 145 34 26 VAL H H 8.69 0.005 1 146 34 26 VAL HA H 4.32 0.005 1 147 34 26 VAL HB H 2.00 0.005 1 148 34 26 VAL HG1 H 0.81 0.005 2 149 34 26 VAL HG2 H 0.71 0.005 2 150 34 26 VAL N N 125.03 0.02 1 151 35 27 HIS H H 8.79 0.005 1 152 35 27 HIS HA H 4.97 0.005 1 153 35 27 HIS HB2 H 3.13 0.005 2 154 35 27 HIS HB3 H 3.02 0.005 2 155 35 27 HIS HD2 H 7.32 0.005 1 156 35 27 HIS N N 124 0.02 1 157 36 28 PRO HA H 3.91 0.005 1 158 36 28 PRO HB2 H 1.87 0.005 2 159 36 28 PRO HB3 H 2.12 0.005 2 160 36 28 PRO HG2 H 1.51 0.005 2 161 36 28 PRO HD2 H 3.20 0.005 2 162 37 29 GLY H H 9.66 0.005 1 163 37 29 GLY HA2 H 4.45 0.005 2 164 37 29 GLY HA3 H 3.55 0.005 2 165 37 29 GLY N N 116.72 0.02 1 166 38 30 ASP H H 8.19 0.005 1 167 38 30 ASP HA H 4.68 0.005 1 168 38 30 ASP HB2 H 3.00 0.005 2 169 38 30 ASP HB3 H 2.63 0.005 2 170 38 30 ASP N N 122.2 0.02 1 171 39 31 LEU H H 8.31 0.005 1 172 39 31 LEU HA H 4.51 0.005 1 173 39 31 LEU HB2 H 1.55 0.005 4 174 39 31 LEU N N 122.22 0.02 1 175 40 32 LEU H H 8.85 0.005 1 176 40 32 LEU HA H 4.42 0.005 1 177 40 32 LEU HB2 H 1.68 0.005 2 178 40 32 LEU HB3 H 1.24 0.005 2 179 40 32 LEU HG H 1.13 0.005 1 180 40 32 LEU HD1 H 0.55 0.005 2 181 40 32 LEU HD2 H 0.41 0.005 2 182 40 32 LEU N N 129.79 0.02 1 183 41 33 GLN H H 8.21 0.005 1 184 41 33 GLN HA H 5.02 0.005 1 185 41 33 GLN HB2 H 1.84 0.005 2 186 41 33 GLN HB3 H 1.74 0.005 2 187 41 33 GLN HG2 H 2.01 0.005 2 188 41 33 GLN HE21 H 7.88 0.005 2 189 41 33 GLN HE22 H 6.69 0.005 2 190 41 33 GLN N N 124.83 0.02 1 191 41 33 GLN NE2 N 113.6 0.02 1 192 42 34 LEU H H 8.46 0.005 1 193 42 34 LEU HA H 4.26 0.005 1 194 42 34 LEU HB2 H 0.96 0.005 2 195 42 34 LEU HB3 H 0.26 0.005 2 196 42 34 LEU HG H 0.69 0.005 1 197 42 34 LEU HD1 H 0.07 0.005 2 198 42 34 LEU HD2 H -0.12 0.005 2 199 42 34 LEU N N 123.45 0.02 1 200 43 35 ARG H H 8.04 0.005 1 201 43 35 ARG HA H 5.36 0.005 1 202 43 35 ARG HB2 H 1.81 0.005 2 203 43 35 ARG HB3 H 1.70 0.005 2 204 43 35 ARG HG2 H 1.59 0.005 2 205 43 35 ARG HG3 H 1.53 0.005 2 206 43 35 ARG HD2 H 3.17 0.005 2 207 43 35 ARG HE H 7.38 0.005 1 208 43 35 ARG N N 121.11 0.02 1 209 44 36 CYS H H 9.18 0.005 1 210 44 36 CYS HA H 4.42 0.005 1 211 44 36 CYS HB2 H 3.06 0.005 2 212 44 36 CYS N N 124.83 0.02 1 213 45 37 ARG H H 8.03 0.005 1 214 45 37 ARG HA H 4.25 0.005 1 215 45 37 ARG HB2 H 1.75 0.005 2 216 45 37 ARG HB3 H 1.68 0.005 2 217 45 37 ARG HG2 H 1.50 0.005 2 218 45 37 ARG N N 125.12 0.02 1 219 46 38 LEU H H 8.51 0.005 1 220 46 38 LEU HA H 4.46 0.005 1 221 46 38 LEU HB2 H 1.68 0.005 2 222 46 38 LEU HG H 1.64 0.005 1 223 46 38 LEU HD1 H 1.48 0.005 4 224 46 38 LEU N N 125.82 0.02 1 225 47 39 ARG H H 7.7 0.005 1 226 47 39 ARG HA H 4.47 0.005 1 227 47 39 ARG HB2 H 1.68 0.005 4 228 47 39 ARG HB3 H 1.99 0.005 4 229 47 39 ARG HG2 H 1.56 0.005 2 230 47 39 ARG N N 121.14 0.02 1 231 48 40 ASP H H 8.48 0.005 1 232 48 40 ASP HA H 4.37 0.005 1 233 48 40 ASP HB2 H 2.30 0.005 2 234 48 40 ASP N N 119.87 0.02 1 235 49 41 ASP H H 8.46 0.005 1 236 49 41 ASP HA H 4.49 0.005 1 237 49 41 ASP HB2 H 2.79 0.005 2 238 49 41 ASP HB3 H 2.63 0.005 2 239 49 41 ASP N N 116.23 0.02 1 240 50 42 VAL H H 7.3 0.005 1 241 50 42 VAL HA H 3.78 0.005 1 242 50 42 VAL HB H 2.11 0.005 1 243 50 42 VAL HG1 H 1.05 0.005 2 244 50 42 VAL HG2 H 0.96 0.005 2 245 50 42 VAL N N 118.84 0.02 1 246 51 43 GLN H H 9.08 0.005 1 247 51 43 GLN HA H 4.49 0.005 1 248 51 43 GLN HB2 H 1.91 0.005 2 249 51 43 GLN HB3 H 2.13 0.005 2 250 51 43 GLN HG2 H 2.48 0.005 2 251 51 43 GLN HG3 H 2.41 0.005 2 252 51 43 GLN HE21 H 7.46 0.005 2 253 51 43 GLN HE22 H 6.78 0.005 2 254 51 43 GLN N N 125.06 0.02 1 255 51 43 GLN NE2 N 112.30 0.02 1 256 52 44 SER H H 7.65 0.005 1 257 52 44 SER HA H 4.67 0.005 1 258 52 44 SER HB2 H 3.77 0.005 2 259 52 44 SER N N 112.64 0.02 1 260 53 45 ILE H H 8.37 0.005 1 261 53 45 ILE HA H 4.51 0.005 1 262 53 45 ILE HB H 1.50 0.005 1 263 53 45 ILE HG12 H 0.72 0.005 2 264 53 45 ILE HG13 H 0.74 0.005 2 265 53 45 ILE HG2 H 0.59 0.005 1 266 53 45 ILE HD1 H 1.36 0.005 1 267 53 45 ILE N N 121.71 0.02 1 268 54 46 ASN H H 8.74 0.005 1 269 54 46 ASN HA H 5.2 0.005 1 270 54 46 ASN HB2 H 2.59 0.005 2 271 54 46 ASN HB3 H 2.52 0.005 2 272 54 46 ASN HD21 H 7.52 0.005 2 273 54 46 ASN HD22 H 7.05 0.005 2 274 54 46 ASN N N 125.65 0.02 1 275 54 46 ASN ND2 N 112.47 0.02 1 276 55 47 TRP H H 8.55 0.005 1 277 55 47 TRP HA H 5.55 0.005 1 278 55 47 TRP HB2 H 2.98 0.005 2 279 55 47 TRP HB3 H 3.05 0.005 2 280 55 47 TRP HD1 H 7.11 0.005 1 281 55 47 TRP HE1 H 9.73 0.005 1 282 55 47 TRP HE3 H 7.42 0.005 1 283 55 47 TRP HZ2 H 7.30 0.005 1 284 55 47 TRP HZ3 H 6.64 0.005 1 285 55 47 TRP HH2 H 6.49 0.005 1 286 55 47 TRP N N 122.69 0.02 1 287 55 47 TRP NE1 N 127.8 0.02 1 288 56 48 LEU H H 9.63 0.005 1 289 56 48 LEU HA H 5.08 0.005 1 290 56 48 LEU HB2 H 1.71 0.005 2 291 56 48 LEU HB3 H 1.17 0.005 2 292 56 48 LEU HG H 1.43 0.005 1 293 56 48 LEU HD1 H 0.71 0.005 2 294 56 48 LEU HD2 H 0.60 0.005 2 295 56 48 LEU N N 122.21 0.02 1 296 57 49 ARG H H 9.03 0.005 1 297 57 49 ARG HA H 4.64 0.005 1 298 57 49 ARG HB2 H 1.55 0.005 4 299 57 49 ARG N N 118.78 0.02 1 300 58 50 ASP H H 9.78 0.005 1 301 58 50 ASP HA H 4.32 0.005 1 302 58 50 ASP HB2 H 2.62 0.005 2 303 58 50 ASP N N 129.71 0.02 1 304 59 51 GLY H H 8.3 0.005 1 305 59 51 GLY HA2 H 3.28 0.005 2 306 59 51 GLY HA3 H 4.04 0.005 2 307 59 51 GLY N N 101.5 0.02 1 308 60 52 VAL H H 7.71 0.005 1 309 60 52 VAL HA H 4.39 0.005 1 310 60 52 VAL HB H 2.12 0.005 1 311 60 52 VAL HG1 H 1.00 0.005 2 312 60 52 VAL HG2 H 0.90 0.005 2 313 60 52 VAL N N 119.73 0.02 1 314 61 53 GLN H H 8.65 0.005 1 315 61 53 GLN HA H 4.21 0.005 1 316 61 53 GLN HB2 H 2.09 0.005 2 317 61 53 GLN HB3 H 1.99 0.005 2 318 61 53 GLN HG2 H 2.47 0.005 2 319 61 53 GLN HG3 H 2.43 0.005 2 320 61 53 GLN HE21 H 7.76 0.005 2 321 61 53 GLN HE22 H 7.26 0.005 2 322 61 53 GLN N N 125.03 0.02 1 323 61 53 GLN NE2 N 113.52 0.02 1 324 62 54 LEU H H 8.58 0.005 1 325 62 54 LEU HA H 4.39 0.005 1 326 62 54 LEU HB2 H 1.68 0.005 2 327 62 54 LEU HB3 H 1.15 0.005 2 328 62 54 LEU N N 129.36 0.02 1 329 63 55 VAL H H 7.95 0.005 1 330 63 55 VAL HA H 4.42 0.005 1 331 63 55 VAL HB H 2.12 0.005 1 332 63 55 VAL HG1 H 0.99 0.005 2 333 63 55 VAL HG2 H 0.91 0.005 2 334 63 55 VAL N N 122.01 0.02 1 335 64 56 GLU H H 8.53 0.005 1 336 64 56 GLU HA H 4.11 0.005 1 337 64 56 GLU HB2 H 2.15 0.005 2 338 64 56 GLU HB3 H 2.10 0.005 2 339 64 56 GLU N N 122.97 0.02 1 340 65 57 SER H H 9.08 0.005 1 341 65 57 SER HA H 4.8 0.005 1 342 65 57 SER N N 117.95 0.02 1 343 67 59 ARG HG2 H 1.68 0.005 2 344 67 59 ARG HD2 H 3.24 0.005 2 345 67 59 ARG HD3 H 3.34 0.005 2 346 68 60 THR H H 7.43 0.005 1 347 68 60 THR HA H 5.02 0.005 1 348 68 60 THR HB H 4.13 0.005 1 349 68 60 THR HG2 H 0.92 0.005 1 350 68 60 THR N N 118.13 0.02 1 351 69 61 ARG H H 9.11 0.005 1 352 69 61 ARG HA H 4.81 0.005 1 353 69 61 ARG HB2 H 1.73 0.005 2 354 69 61 ARG HB3 H 1.67 0.005 2 355 69 61 ARG HG2 H 1.57 0.005 2 356 69 61 ARG HG3 H 1.42 0.005 2 357 69 61 ARG HD2 H 3.14 0.005 2 358 69 61 ARG HD3 H 3.07 0.005 2 359 69 61 ARG HE H 7.04 0.005 1 360 69 61 ARG N N 127.5 0.02 1 361 70 62 ILE H H 9.3 0.005 1 362 70 62 ILE HA H 4.32 0.005 1 363 70 62 ILE HB H 1.69 0.005 1 364 70 62 ILE HG12 H 0.57 0.005 2 365 70 62 ILE HG2 H 0.82 0.005 1 366 70 62 ILE HD1 H 1.25 0.005 1 367 70 62 ILE N N 127.16 0.02 1 368 71 63 THR H H 8.82 0.005 1 369 71 63 THR HA H 4.6 0.005 1 370 71 63 THR HB H 4.24 0.005 1 371 71 63 THR HG2 H 1.11 0.005 1 372 71 63 THR N N 121.97 0.02 1 373 72 64 GLY H H 8.35 0.005 1 374 72 64 GLY HA2 H 4.22 0.005 2 375 72 64 GLY HA3 H 3.64 0.005 2 376 72 64 GLY N N 114.03 0.02 1 377 73 65 GLU H H 9.65 0.005 1 378 73 65 GLU HA H 4.35 0.005 1 379 73 65 GLU HB2 H 2.13 0.005 2 380 73 65 GLU HB3 H 2.08 0.005 2 381 73 65 GLU HG2 H 2.35 0.005 2 382 73 65 GLU N N 125.96 0.02 1 383 74 66 GLU H H 7.87 0.005 1 384 74 66 GLU HA H 5.46 0.005 1 385 74 66 GLU HB2 H 1.92 0.005 2 386 74 66 GLU HB3 H 1.85 0.005 2 387 74 66 GLU HG2 H 2.10 0.005 2 388 74 66 GLU HG3 H 2.04 0.005 2 389 74 66 GLU N N 119.22 0.02 1 390 75 67 VAL H H 8.07 0.005 1 391 75 67 VAL HA H 4.32 0.005 1 392 75 67 VAL HB H 0.54 0.005 1 393 75 67 VAL HG1 H 0.02 0.005 2 394 75 67 VAL HG2 H -0.70 0.005 2 395 75 67 VAL N N 121.41 0.02 1 396 76 68 GLU H H 8.61 0.005 1 397 76 68 GLU HA H 5.18 0.005 1 398 76 68 GLU HB2 H 1.83 0.005 2 399 76 68 GLU HG2 H 2.06 0.005 2 400 76 68 GLU N N 125.95 0.02 1 401 77 69 VAL H H 9.07 0.005 1 402 77 69 VAL HA H 4.76 0.005 1 403 77 69 VAL HB H 1.87 0.005 1 404 77 69 VAL HG1 H 0.67 0.005 2 405 77 69 VAL N N 126.88 0.02 1 406 78 70 ARG H H 8.47 0.005 1 407 78 70 ARG HA H 4.34 0.005 1 408 78 70 ARG HB2 H 1.63 0.005 2 409 78 70 ARG HG2 H 1.60 0.005 2 410 78 70 ARG HD2 H 3.12 0.005 2 411 78 70 ARG HE H 7.28 0.005 1 412 78 70 ARG N N 124.55 0.02 1 413 79 71 ASP H H 8.8 0.005 1 414 79 71 ASP HA H 3.98 0.005 1 415 79 71 ASP HB2 H 2.70 0.005 2 416 79 71 ASP HB3 H 2.50 0.005 2 417 79 71 ASP N N 118.56 0.02 1 418 80 72 SER H H 7.01 0.005 . 419 80 72 SER N N 110.66 0.02 . 420 81 73 ILE H H 9.13 0.005 1 421 81 73 ILE HA H 4.85 0.005 1 422 81 73 ILE HB H 2.10 0.005 1 423 81 73 ILE HG12 H 1.24 0.005 2 424 81 73 ILE HG13 H 1.03 0.005 2 425 81 73 ILE HG2 H 1.00 0.005 1 426 81 73 ILE HD1 H 0.84 0.005 1 427 81 73 ILE N N 116.91 0.02 1 428 82 74 PRO HB2 H 2.12 0.005 2 429 82 74 PRO HB3 H 2.28 0.005 2 430 82 74 PRO HG2 H 1.82 0.005 2 431 82 74 PRO HD2 H 3.86 0.005 2 432 83 75 ALA H H 7.98 0.005 1 433 83 75 ALA HA H 4.32 0.005 1 434 83 75 ALA HB H 1.40 0.005 1 435 83 75 ALA N N 117.77 0.02 1 436 84 76 ASP H H 8.71 0.005 1 437 84 76 ASP HA H 4.54 0.005 1 438 84 76 ASP HB2 H 2.93 0.005 2 439 84 76 ASP HB3 H 2.55 0.005 2 440 84 76 ASP N N 117.31 0.02 1 441 85 77 SER H H 8.06 0.005 . 442 85 77 SER HA H 4.3 0.005 . 443 85 77 SER N N 116.86 0.02 . 444 86 78 GLY H H 8.98 0.005 1 445 86 78 GLY HA2 H 4.33 0.005 2 446 86 78 GLY HA3 H 4.05 0.005 2 447 86 78 GLY N N 111.09 0.02 1 448 87 79 LEU H H 8.9 0.005 1 449 87 79 LEU HA H 5.41 0.005 1 450 87 79 LEU HB2 H 2.17 0.005 2 451 87 79 LEU HG H 1.49 0.005 1 452 87 79 LEU HD1 H 0.96 0.005 2 453 87 79 LEU HD2 H 0.72 0.005 2 454 87 79 LEU N N 123.34 0.02 1 455 88 80 TYR H H 10.06 0.005 1 456 88 80 TYR HA H 5.56 0.005 1 457 88 80 TYR HB2 H 3.43 0.005 2 458 88 80 TYR HB3 H 2.97 0.005 2 459 88 80 TYR HD1 H 7.13 0.005 3 460 88 80 TYR HE1 H 6.62 0.005 3 461 88 80 TYR N N 130.81 0.02 1 462 89 81 ALA H H 9.54 0.005 1 463 89 81 ALA HA H 5.58 0.005 1 464 89 81 ALA HB H 1.01 0.005 1 465 89 81 ALA N N 123.03 0.02 1 466 90 82 CYS H H 8.63 0.005 1 467 90 82 CYS HA H 4.42 0.005 1 468 90 82 CYS HB2 H 1.98 0.005 2 469 90 82 CYS HB3 H 1.44 0.005 2 470 90 82 CYS N N 118.94 0.02 1 471 91 83 VAL H H 9.01 0.005 1 472 91 83 VAL HA H 4.77 0.005 1 473 91 83 VAL HB H 1.81 0.005 1 474 91 83 VAL HG1 H 0.72 0.005 2 475 91 83 VAL N N 128 0.02 1 476 92 84 THR H H 9.3 0.005 1 477 92 84 THR HA H 5.2 0.005 1 478 92 84 THR HG2 H 1.15 0.005 1 479 92 84 THR N N 120.16 0.02 1 480 93 85 SER H H 8.31 0.005 . 481 93 85 SER HA H 5.02 0.005 . 482 93 85 SER HB2 H 3.70 0.005 . 483 93 85 SER HB3 H 3.76 0.005 . 484 93 85 SER N N 115.62 0.02 . 485 94 86 SER H H 8.5 0.005 . 486 94 86 SER HA H 4.95 0.005 . 487 94 86 SER N N 122.95 0.02 . 488 95 87 PRO HA H 4.41 0.005 1 489 95 87 PRO HB2 H 2.43 0.005 2 490 95 87 PRO HB3 H 1.94 0.005 2 491 95 87 PRO HG2 H 2.19 0.005 2 492 95 87 PRO HD2 H 3.85 0.005 2 493 96 88 SER H H 7.85 0.005 1 494 96 88 SER HA H 4.45 0.005 1 495 96 88 SER HB2 H 3.88 0.005 2 496 96 88 SER HB3 H 3.76 0.005 2 497 96 88 SER N N 109.49 0.02 1 498 97 89 GLY H H 7.65 0.005 1 499 97 89 GLY HA2 H 4.54 0.005 2 500 97 89 GLY HA3 H 3.81 0.005 2 501 97 89 GLY N N 110.57 0.02 1 502 98 90 SER H H 8.42 0.005 1 503 98 90 SER HA H 5.24 0.005 1 504 98 90 SER HB2 H 3.62 0.005 2 505 98 90 SER HB3 H 3.79 0.005 2 506 98 90 SER N N 116.23 0.02 1 507 99 91 ASP H H 8.33 0.005 1 508 99 91 ASP HA H 4.95 0.005 1 509 99 91 ASP HB2 H 2.48 0.005 2 510 99 91 ASP HB3 H 2.39 0.005 2 511 99 91 ASP N N 123.23 0.02 1 512 100 92 THR H H 8.29 0.005 1 513 100 92 THR HA H 5.19 0.005 1 514 100 92 THR HB H 3.56 0.005 1 515 100 92 THR HG2 H 0.33 0.005 1 516 100 92 THR N N 118.38 0.02 1 517 101 93 THR H H 8.45 0.005 1 518 101 93 THR HA H 4.3 0.005 1 519 101 93 THR HB H 3.90 0.005 1 520 101 93 THR HG2 H 0.86 0.005 1 521 101 93 THR N N 123.27 0.02 1 522 102 94 TYR H H 8.54 0.005 1 523 102 94 TYR HA H 5.3 0.005 1 524 102 94 TYR HB2 H 2.85 0.005 2 525 102 94 TYR HD1 H 6.98 0.005 3 526 102 94 TYR HE1 H 6.55 0.005 3 527 102 94 TYR N N 123.44 0.02 1 528 103 95 PHE H H 9.63 0.005 1 529 103 95 PHE HA H 5.31 0.005 1 530 103 95 PHE HB2 H 3.06 0.005 2 531 103 95 PHE HB3 H 2.80 0.005 2 532 103 95 PHE HD1 H 7.14 0.005 3 533 103 95 PHE HE1 H 7.31 0.005 3 534 103 95 PHE HZ H 7.43 0.005 1 535 103 95 PHE N N 118.96 0.02 1 536 104 96 SER H H 9.38 0.005 1 537 104 96 SER HA H 5.08 0.005 1 538 104 96 SER HB2 H 3.96 0.005 2 539 104 96 SER HB3 H 3.61 0.005 2 540 104 96 SER N N 120.69 0.02 1 541 105 97 VAL H H 9.19 0.005 1 542 105 97 VAL HA H 4.63 0.005 1 543 105 97 VAL HB H 2.51 0.005 1 544 105 97 VAL HG1 H 0.76 0.005 2 545 105 97 VAL HG2 H 0.82 0.005 2 546 105 97 VAL N N 129.19 0.02 1 547 106 98 ASN H H 8.85 0.005 1 548 106 98 ASN HA H 5 0.005 1 549 106 98 ASN HB2 H 2.80 0.005 2 550 106 98 ASN HB3 H 2.70 0.005 2 551 106 98 ASN HD21 H 7.38 0.005 2 552 106 98 ASN HD22 H 6.81 0.005 2 553 106 98 ASN N N 128.65 0.02 1 554 106 98 ASN ND2 N 111.15 0.02 1 555 107 99 VAL H H 8.45 0.005 1 556 107 99 VAL HA H 4.79 0.005 1 557 107 99 VAL HB H 1.93 0.005 1 558 107 99 VAL HG1 H 0.31 0.005 2 559 107 99 VAL HG2 H 0.60 0.005 2 560 107 99 VAL N N 126.87 0.02 1 561 108 100 SER H H 8.25 0.005 1 562 108 100 SER HA H 4.53 0.005 1 563 108 100 SER HB2 H 3.79 0.005 2 564 108 100 SER HB3 H 3.51 0.005 2 565 108 100 SER N N 119.07 0.02 1 566 109 101 ASP H H 8.54 0.005 1 567 109 101 ASP HA H 4.56 0.005 1 568 109 101 ASP HB2 H 2.64 0.005 2 569 109 101 ASP HB3 H 2.54 0.005 2 570 109 101 ASP N N 123.69 0.02 1 571 110 102 ALA H H 8.23 0.005 1 572 110 102 ALA HA H 4.26 0.005 1 573 110 102 ALA HB H 1.26 0.005 1 574 110 102 ALA N N 123.38 0.02 1 575 111 103 LEU H H 8.22 0.005 1 576 111 103 LEU HA H 4.54 0.005 1 577 111 103 LEU HB2 H 1.57 0.005 2 578 111 103 LEU HB3 H 1.52 0.005 2 579 111 103 LEU HG H 1.66 0.005 1 580 111 103 LEU HD1 H 0.88 0.005 2 581 111 103 LEU N N 123.11 0.02 1 582 112 104 PRO HA H 4.43 0.005 1 583 112 104 PRO HB2 H 1.90 0.005 2 584 112 104 PRO HB3 H 2.28 0.005 2 585 113 105 SER H H 8.54 0.005 1 586 113 105 SER HA H 4.61 0.005 1 587 113 105 SER HB2 H 3.94 0.005 2 588 113 105 SER HB3 H 3.80 0.005 2 589 113 105 SER N N 116.39 0.02 1 590 114 106 SER H H 8.31 0.005 1 591 114 106 SER HA H 4.48 0.005 1 592 114 106 SER HB2 H 3.83 0.005 2 593 114 106 SER HB3 H 3.86 0.005 2 594 114 106 SER N N 118.35 0.02 1 595 115 107 GLU H H 8.1 0.005 1 596 115 107 GLU HA H 4.14 0.005 1 597 115 107 GLU HB2 H 2.04 0.005 2 598 115 107 GLU HB3 H 1.88 0.005 2 599 115 107 GLU HG2 H 2.20 0.005 2 600 115 107 GLU N N 127.79 0.02 1 stop_ save_