data_6875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a biologically active human FGF-1 monomer, complexed to a hexasaccharide heparin-analogue ; _BMRB_accession_number 6875 _BMRB_flat_file_name bmr6875.str _Entry_type original _Submission_date 2005-10-25 _Accession_date 2005-10-25 _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 Canales Angeles . . 2 Lozano Rosa . . 3 Nieto Pedro M. . 4 Martin-Lomas Manuel . . 5 Gimenez-Gallego Guillermo . . 6 Jimenez-Barbero Jesus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 668 "13C chemical shifts" 235 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-16 update BMRB 'update entry based on PDB entry 2ERM' 2006-11-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of a human FGF-1 monomer, activated by a hexasaccharide heparin-analogue ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16995857 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Canales Angeles . . 2 Lozano Rosa . . 3 Lopez-Mendez B. . . 4 Angulo J. . . 5 Ojeda R. . . 6 Nieto Pedro M. . 7 Martin-Lomas Manuel . . 8 Gimenez-Gallego Guillermo . . 9 Jimenez-Barbero Jesus . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 273 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4716 _Page_last 4727 _Year 2006 _Details . loop_ _Keyword 'FIBROBLAST GROWTH FACTOR' 'HEPARIN-LIKE HEXAsaccharide' 'PROTEIN-CARBOHYDRATE COMPLEX' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference-1 _Saveframe_category citation _Citation_full ; Lozano RM, Pineda-Lucena A, Gonzalez C, Angeles Jimenez M, Cuevas P, Redondo-Horcajo M, Sanz JM, Rico M, Gimenez-Gallego G. 1H NMR structural characterization of a nonmitogenic, vasodilatory, ischemia-protector and neuromodulatory acidic fibroblast growth factor. Biochemistry. 2000 May 2;39(17):4982-93. ; _Citation_title '1H NMR structural characterization of a nonmitogenic, vasodilatory, ischemia-protector and neuromodulatory acidic fibroblast growth factor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10819962 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lozano 'R. M.' M. . 2 Pineda-Lucena A. . . 3 Gonzalez C. . . 4 'Angeles Jimenez' M. . . 5 Cuevas P. . . 6 Redondo-Horcajo M. . . 7 Sanz 'J. M.' M. . 8 Rico M. . . 9 Gimenez-Gallego G. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue 17 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4982 _Page_last 4993 _Year 2000 _Details ; A shortened genetically engineered form of acidic fibroblast growth factor (aFGF), that includes amino acids 28-154 of the full-length sequence (154 residues) plus Met in substitution of Leu27, does not induce cell division even though it is recognized by the cell membrane receptor, triggers the early mitogenic events, and retains the neuromodulatory, vasoactive, and cardio- and neuroprotective properties of the native full-length molecule. Taken together, these properties make this truncated aFGF a promising compound in the treatment of a wide assortment of neurological and cardiovascular pathologies where aFGF mitogenic activity is dispensable. Differences in biological activities between the shortened aFGF and the wild-type form have been attributed to lack of stability, and to the specific amino acid sequence missing at the N-terminus. Here we show that this shortened aFGF form has a three-dimensional structure even more stable than the wild-type protein at the mitogenic assay conditions; that this structure is similar to that of the wild type except at site 1 of interaction with the cell membrane receptor; that its lack of mitogenic activity cannot be attributed to the specific missing sequence; and that the vasodilatory activity of aFGF seems impaired by alterations of the three-dimensional structure of site 2 of interaction with the cell membrane receptor. ; save_ save_reference-2 _Saveframe_category citation _Citation_full ; Canales A, Angulo J, Ojeda R, Bruix M, Fayos R, Lozano R, Gimenez-Gallego G, Martin-Lomas M, Nieto PM, Jimenez-Barbero J. Conformational flexibility of a synthetic glycosylaminoglycan bound to a fibroblast growth factor. FGF-1 recognizes both the (1)C(4) and (2)S(O) conformations of a bioactive heparin-like hexasaccharide. J. Am. Chem. Soc. 2005 Apr 27;127(16):5778-9. ; _Citation_title ; Conformational flexibility of a synthetic glycosylaminoglycan bound to a fibroblast growth factor. FGF-1 recognizes both the (1)C(4) and (2)S(O) conformations of a bioactive heparin-like hexasaccharide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15839662 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Canales Angeles . . 2 Angulo Jesus . . 3 Ojeda Rafael . . 4 Bruix Marta . . 5 Fayos Rosa . . 6 Lozano Rosa . . 7 Gimenez-Gallego Guillermo . . 8 Martin-Lomas Manuel . . 9 Nieto 'Pedro M.' M. . 10 Jiminez-Barbero Jesus . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 127 _Journal_issue 16 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 5778 _Page_last 5779 _Year 2005 _Details ; The first direct NMR determination of the conformation of a conformationally flexible heparin-like hexasaccharide bound to a key receptor, FGF-1, is described. The determination has been based on the use of a 13C-labeled protein and a regular 12C sugar. FGF-1 recognizes several conformations of the iduronic moieties of the hexasaccharide. Therefore, this case is different than that described for the controversial recognition of heparin-like saccharides by AT-III, which seems to recognize just one conformation of the iduronic acid residues. ; save_ ################################## # Molecular system description # ################################## save_system_FGF-1 _Saveframe_category molecular_system _Mol_system_name 'acidic fibroblast growht factor' _Abbreviation_common FGF-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FGF-1 $FGF-1 HLHS $HLHS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'exhibits angiogenic and a variety of growth an differentiation activities' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FGF-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FGF-1 _Abbreviation_common FGF-1 _Molecular_mass 15755 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; NLPPGNYKKPKLLYCSNGGH FLRILPDGTVDGTRDRSDQH IQLQLSAESVGEVYIKSTET GQYLAMDTDGLLYGSQTPNE ECLFLERLEENHYNTYISKK HAEKNWFVGLKKNGSCKRGP RTHYGQKAILFLPLPVSSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 ASN 2 17 LEU 3 18 PRO 4 19 PRO 5 20 GLY 6 21 ASN 7 22 TYR 8 23 LYS 9 24 LYS 10 25 PRO 11 26 LYS 12 27 LEU 13 28 LEU 14 29 TYR 15 30 CYS 16 31 SER 17 32 ASN 18 33 GLY 19 34 GLY 20 35 HIS 21 36 PHE 22 37 LEU 23 38 ARG 24 39 ILE 25 40 LEU 26 41 PRO 27 42 ASP 28 43 GLY 29 44 THR 30 45 VAL 31 46 ASP 32 47 GLY 33 48 THR 34 49 ARG 35 50 ASP 36 51 ARG 37 52 SER 38 53 ASP 39 54 GLN 40 55 HIS 41 56 ILE 42 57 GLN 43 58 LEU 44 59 GLN 45 60 LEU 46 61 SER 47 62 ALA 48 63 GLU 49 64 SER 50 65 VAL 51 66 GLY 52 67 GLU 53 68 VAL 54 69 TYR 55 70 ILE 56 71 LYS 57 72 SER 58 73 THR 59 74 GLU 60 75 THR 61 76 GLY 62 77 GLN 63 78 TYR 64 79 LEU 65 80 ALA 66 81 MET 67 82 ASP 68 83 THR 69 84 ASP 70 85 GLY 71 86 LEU 72 87 LEU 73 88 TYR 74 89 GLY 75 90 SER 76 91 GLN 77 92 THR 78 93 PRO 79 94 ASN 80 95 GLU 81 96 GLU 82 97 CYS 83 98 LEU 84 99 PHE 85 100 LEU 86 101 GLU 87 102 ARG 88 103 LEU 89 104 GLU 90 105 GLU 91 106 ASN 92 107 HIS 93 108 TYR 94 109 ASN 95 110 THR 96 111 TYR 97 112 ILE 98 113 SER 99 114 LYS 100 115 LYS 101 116 HIS 102 117 ALA 103 118 GLU 104 119 LYS 105 120 ASN 106 121 TRP 107 122 PHE 108 123 VAL 109 124 GLY 110 125 LEU 111 126 LYS 112 127 LYS 113 128 ASN 114 129 GLY 115 130 SER 116 131 CYS 117 132 LYS 118 133 ARG 119 134 GLY 120 135 PRO 121 136 ARG 122 137 THR 123 138 HIS 124 139 TYR 125 140 GLY 126 141 GLN 127 142 LYS 128 143 ALA 129 144 ILE 130 145 LEU 131 146 PHE 132 147 LEU 133 148 PRO 134 149 LEU 135 150 PRO 136 151 VAL 137 152 SER 138 153 SER 139 154 ASP 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 BMRB 15783 FGF-1 95.68 133 100.00 100.00 4.67e-93 BMRB 15960 FGF-1 95.68 133 100.00 100.00 4.67e-93 BMRB 16493 aFGF 94.96 132 100.00 100.00 3.44e-92 BMRB 16494 aFGF 94.96 132 100.00 100.00 3.44e-92 BMRB 16502 aFGF 94.96 132 100.00 100.00 3.44e-92 BMRB 17464 FGF 94.96 132 100.00 100.00 3.44e-92 BMRB 17674 FGF1 93.53 130 100.00 100.00 7.25e-91 PDB 1AXM "Heparin-Linked Biologically-Active Dimer Of Fibroblast Growth Factor" 97.12 135 99.26 99.26 1.57e-93 PDB 1DJS "Ligand-binding Portion Of Fibroblast Growth Factor Receptor 2 In Complex With Fgf1" 97.12 135 99.26 99.26 1.57e-93 PDB 1DZC "High Resolution Structure Of Acidic Fibroblast Growth Factor. Mutant Fgf-4-ala-(23-154), 24 Nmr Structures" 92.09 131 100.00 100.00 1.56e-89 PDB 1DZD "High Resolution Structure Of Acidic Fibroblast Growth Factor (27-154), 24 Nmr Structures" 91.37 127 100.00 100.00 1.18e-88 PDB 1E0O "Crystal Structure Of A Ternary Fgf1-Fgfr2-Heparin Complex" 100.00 140 100.00 100.00 5.69e-98 PDB 1EVT "Crystal Structure Of Fgf1 In Complex With The Extracellular Ligand Binding Domain Of Fgf Receptor 1 (Fgfr1)" 96.40 134 100.00 100.00 6.26e-94 PDB 1HKN "A Complex Between Acidic Fibroblast Growth Factor And 5- Amino-2-Naphthalenesulfonate" 100.00 139 100.00 100.00 6.14e-98 PDB 1JQZ "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag." 100.00 146 100.00 100.00 9.33e-98 PDB 1JT3 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Histidine Tag And Leu 73 Replaced By Val (L73v)" 100.00 146 99.28 100.00 1.84e-97 PDB 1JT4 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Val 109 Replaced By Leu (v109l)" 100.00 146 99.28 100.00 3.62e-97 PDB 1JT5 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 73 Replaced By Val And Val 109 R" 100.00 146 98.56 100.00 8.12e-97 PDB 1JT7 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced By Phe And Leu 73 Re" 100.00 146 97.84 99.28 2.24e-96 PDB 1JTC "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced By Phe (L44f)" 100.00 146 99.28 99.28 2.55e-97 PDB 1JY0 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Cys 117 Replaced With Val (C117v)" 100.00 146 99.28 99.28 1.45e-96 PDB 1K5U "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag With His93 Replaced By Gly (H93g)" 100.00 146 99.28 99.28 3.87e-96 PDB 1K5V "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag With Asn106 Replaced By Gly (N106g)" 100.00 146 99.28 99.28 9.15e-97 PDB 1M16 "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced With Phe (L44f), Leu" 100.00 146 97.12 98.56 3.19e-95 PDB 1P63 "Human Acidic Fibroblast Growth Factor. 140 Amino Acid Form With Amino Terminal His Tag And Leu111 Replaced With Ile (L111i)" 100.00 144 99.28 100.00 1.78e-97 PDB 1PZZ "Crystal Structure Of Fgf-1, V51n Mutant" 100.00 146 99.28 99.28 1.10e-96 PDB 1Q03 "Crystal Structure Of Fgf-1, S50gV51G MUTANT" 100.00 146 98.56 98.56 8.69e-96 PDB 1Q04 "Crystal Structure Of Fgf-1, S50e/v51n" 100.00 146 98.56 98.56 5.43e-96 PDB 1RG8 "Human Acidic Fibroblast Growth Factor (Hafgf-1) At 1.10 Angstrom Resolution (140 Amino Acid Form)" 100.00 146 100.00 100.00 9.33e-98 PDB 1RML "Nmr Study Of Acid Fibroblast Growth Factor Bound To 1,3,6- Naphthalene Trisulphonate, 26 Structures" 100.00 155 100.00 100.00 1.95e-98 PDB 1RY7 "Crystal Structure Of The 3 Ig Form Of Fgfr3c In Complex With Fgf1" 100.00 155 100.00 100.00 1.95e-98 PDB 1YTO "Crystal Structure Of Gly19 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 145 99.28 99.28 3.33e-95 PDB 1Z2V "Crystal Structure Of Glu60 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 145 99.28 99.28 2.89e-95 PDB 1Z4S "Crystal Structure Of Gly19 And Glu60 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 144 98.56 98.56 1.06e-92 PDB 2AFG "2.0 Angstrom X-Ray Structure Of Human Acidic Fibroblast Growth Factor" 100.00 140 100.00 100.00 5.69e-98 PDB 2AQZ "Crystal Structure Of Fgf-1, S17tN18TG19 DELETION MUTANT" 100.00 145 97.84 98.56 5.76e-94 PDB 2AXM "Heparin-Linked Biologically-Active Dimer Of Fibroblast Growth Factor" 97.12 135 100.00 100.00 1.18e-94 PDB 2ERM "Solution Structure Of A Biologically Active Human Fgf-1 Monomer, Complexed To A Hexasaccharide Heparin-Analogue" 100.00 139 100.00 100.00 6.14e-98 PDB 2HW9 "Crystal Structure Of Lys12cysCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.60 Angstrom Resolution" 100.00 146 98.56 98.56 3.44e-95 PDB 2HWA "Crystal Structure Of Lys12thrCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.65 Angstrom Resolution" 100.00 146 98.56 98.56 8.14e-96 PDB 2HWM "Crystal Structure Of Lys12valCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.60 Angstrom Resolution" 100.00 146 98.56 98.56 1.14e-95 PDB 2HZ9 "Crystal Structure Of Lys12valASN95VALCYS117VAL MUTANT OF Human Acidic Fibroblast Growth Factor At 1.70 Angstrom Resolution" 100.00 146 97.84 97.84 1.55e-94 PDB 2J3P "Crystal Structure Of Rat Fgf1 At 1.4 A" 96.40 134 97.01 97.76 3.03e-91 PDB 2K43 "Acidic Fibroblast Growth Factor Solution Structure In The Fgf-1-C2a Binary Complex: Key Component In The Fibroblast Growthfacto" 95.68 133 100.00 100.00 4.67e-93 PDB 2K4A "Fgf-1-C2a Binary Complex Structure: A Key Component In The Fibroblast Growthfactor Non-Classical Pathway" 95.68 133 100.00 100.00 4.67e-93 PDB 2K8R "Solution Structure Of Human Acidic Fibroblast Growth Factor In Complex With Anti-Angiogenic Drug Inositol Hexaphosphate (Ip6)" 95.68 133 100.00 100.00 4.67e-93 PDB 2KI4 "Fgf1-S100a13 Complex Structure: Key Component In Non-Classic Way Of Fgf1" 95.68 133 100.00 100.00 4.67e-93 PDB 2KI6 "The Fgf1-S100a13-C2a Hetero-Hexameric Complex Structure: A C In The Non-Classical Pathway For Fgf1 Secretion" 95.68 133 100.00 100.00 4.67e-93 PDB 2NTD "Human Fibroblast Growth Factor-1 (140 Amino Acid Form) With Cys117valPRO134CYS MUTATIONS" 100.00 146 98.56 98.56 5.33e-95 PDB 2Q9X "Crystal Structure Of Highly Stable Mutant Q40p/s47i/h93g Of Human Fibroblast Growth Factor-1" 100.00 140 97.84 97.84 3.12e-94 PDB 2RQ9 "Solution Structure Of Human Acidic Fibroblast Growth Factor (Afgf) In The Presence Of A Protein Stabilizer Ndsb-New" 96.40 143 100.00 100.00 7.73e-94 PDB 2UUS "Crystal Structure Of The Rat Fgf1-sucrose Octasulfate (sos) Complex" 94.96 132 96.97 97.73 1.14e-89 PDB 3B9U "Crystal Structure Of L26nD28NH93G MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 97.84 98.56 2.54e-94 PDB 3BA4 "Crystal Structure Of L26d Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.15e-96 PDB 3BA5 "Crystal Structure Of D28a Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 8.96e-97 PDB 3BA7 "Crystal Structure Of L26nD28A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 98.56 1.05e-95 PDB 3BAD "Crystal Structure Of D70aH93G MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 98.56 3.29e-95 PDB 3BAG "Crystal Structure Of K112nN114A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 98.56 4.56e-96 PDB 3BAH "Crystal Structure Of K112n Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 5.85e-97 PDB 3BAO "Crystal Structure Of L26n Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.09e-96 PDB 3BAQ "Crystal Structure Of L26a Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 3.90e-97 PDB 3BAU "Crystal Structure Of K12vL26DD28A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 97.84 97.84 1.12e-94 PDB 3BAV "Crystal Structure Of L26aD28N MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 99.28 1.80e-96 PDB 3BB2 "Crystal Structure Of L26dD28N MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 99.28 5.93e-96 PDB 3CQA "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ala And Lys101ala" 100.00 144 98.56 98.56 2.42e-96 PDB 3CRG "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ala, Glu82asn And Lys101ala" 100.00 146 97.84 97.84 1.67e-95 PDB 3CRH "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ser And Lys101ala" 100.00 146 98.56 98.56 2.12e-96 PDB 3CRI "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ser, Glu82asn And Lys101ala" 100.00 146 97.84 97.84 1.21e-95 PDB 3CU1 "Crystal Structure Of 2:2:2 Fgfr2d2:fgf1:sos Complex" 94.24 131 100.00 100.00 9.51e-92 PDB 3FGM "Crystal Structure Of L44fC83TC117VF132W MUTANT OF HUMAN Acidic Fibroblast Growth Factor" 100.00 146 97.12 97.84 3.02e-94 PDB 3FJ8 "Crystal Structure Of C117i Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.88e-96 PDB 3FJ9 "Crystal Structure Of F85w Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 100.00 6.60e-97 PDB 3FJA "Crystal Structure Of F132w Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 100.00 6.60e-97 PDB 3FJB "Crystal Structure Of V31i Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 100.00 1.51e-97 PDB 3FJC "Crystal Structure Of L44w Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 6.04e-97 PDB 3FJD "Crystal Structure Of L44fF132W MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 98.56 99.28 1.80e-96 PDB 3FJE "Crystal Structure Of C83s Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.31e-96 PDB 3FJF "Crystal Structure Of C83t Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.53e-96 PDB 3FJH "Crystal Structure Of C83a Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.06e-96 PDB 3FJI "Crystal Structure Of K12vC83IC117V MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" 100.00 146 97.84 97.84 1.20e-94 PDB 3FJJ "Crystal Structure Of C83v Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 1.45e-96 PDB 3FJK "Crystal Structure Of A66c Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 7.28e-97 PDB 3HAL "Crystal Structure Of Rabbit Acidic Fibroblast Growth Factor" 100.00 146 97.12 97.84 2.23e-94 PDB 3HOM "Crystal Structure Of Oxidized A66c Mutant Of Human Acidic Fibroblast Growth Factor" 100.00 146 99.28 99.28 7.28e-97 PDB 3JUT "Acidic Fibroblast Growth Factor (Fgf-1) Complexed With Gentisic Acid" 93.53 130 100.00 100.00 1.05e-90 PDB 3K1X "Acidic Fibroblast Growth Factor (Fgf-1) Complexed With Dobes" 93.53 130 100.00 100.00 1.05e-90 PDB 3OJ2 "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr2b Harboring The A172f Pfeiffer Syndrome Mutation" 100.00 155 100.00 100.00 1.95e-98 PDB 3OJM "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr2b Harboring P253r Apert Mutation" 100.00 155 100.00 100.00 1.95e-98 PDB 3OJV "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr1c Exhibiting An Ordered Ligand Specificity-Determining Betac'-B" 97.12 136 100.00 100.00 8.12e-95 PDB 3UD7 "Crystal Structure Analysis Of Fgf1-disaccharide(ni21) Complexes" 100.00 141 100.00 100.00 6.01e-98 PDB 3UD8 "Crystal Structure Analysis Of Fgf1-disaccharide(ni22) Complex" 100.00 141 100.00 100.00 6.01e-98 PDB 3UD9 "Crystal Structure Analysis Of Fgf1-disaccharide(ni23) Complex" 100.00 141 100.00 100.00 6.01e-98 PDB 3UDA "Crystal Structure Analysis Of Fgf1-disaccharide(ni24) Complex" 100.00 141 100.00 100.00 6.01e-98 PDB 4J23 "Low Resolution Crystal Structure Of The Fgfr2d2d3/fgf1/sr128545 Complex" 97.12 138 100.00 100.00 1.40e-94 DBJ BAF82451 "unnamed protein product [Homo sapiens]" 100.00 154 99.28 99.28 8.18e-96 DBJ BAG35227 "unnamed protein product [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 DBJ BAI46827 "fibroblast growth factor 1 [synthetic construct]" 100.00 155 100.00 100.00 1.95e-98 EMBL CAA36206 "unnamed protein product [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 EMBL CAA42869 "acidic fibroblast growth factor [Sus scrofa]" 97.84 152 97.79 98.53 4.50e-94 EMBL CAA46661 "acidic fibroblast growth factor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 EMBL CAI29610 "hypothetical protein [Pongo abelii]" 100.00 214 100.00 100.00 1.14e-97 EMBL CCE35537 "sp1 fibroblast growth factor 1 fusion protein [synthetic construct]" 100.00 172 100.00 100.00 6.23e-98 GB AAA52446 "acidic fibroblast growth factor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 GB AAA52638 "heparin-binding growth factor 1, partial [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 GB AAA79245 "beta-endothelial cell growth factor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 GB AAB29057 "acidic fibroblast growth factor, partial [Homo sapiens]" 99.28 154 100.00 100.00 1.44e-97 GB AAH32697 "FGF1 protein [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 PRF 1605206A "acidic fibroblast growth factor" 100.00 156 100.00 100.00 1.73e-98 REF NP_000791 "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 REF NP_001127073 "fibroblast growth factor 1 [Pongo abelii]" 100.00 214 100.00 100.00 1.14e-97 REF NP_001138364 "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 REF NP_001138406 "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 REF NP_001138407 "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" 100.00 155 100.00 100.00 1.95e-98 SP P05230 "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" 100.00 155 100.00 100.00 1.95e-98 SP P20002 "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" 97.84 152 97.79 98.53 4.50e-94 SP P34004 "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" 100.00 155 97.84 97.84 2.38e-96 SP Q5NVQ3 "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" 100.00 155 100.00 100.00 1.95e-98 stop_ save_ save_HLHS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common HLHS _Abbreviation_common 'heparin like hexasaccharide' _Molecular_mass . _Mol_thiol_state . _Details ; Synthetic heparin-like hexasaccharide in which the sulfate groups are exclusively oriented on a single side of the typical helical structure of glycosylaminoglycans. ; _Residue_count 7 _Mol_residue_sequence XXXXXXX loop_ _Residue_seq_code _Residue_label 1 IDS 2 GNS 3 IDR 4 NGY 5 IDS 6 GNS 7 IPA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_IDS _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common '2-O-sulfo-alpha-L-idopyranuronic acid' _BMRB_code IDS _PDB_code IDS _Standard_residue_derivative . _Molecular_mass 274.203 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? S S S . 0 . ? O1S O1S O . 0 . ? O2S O2S O . 0 . ? O3S O3S O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HOS3 HOS3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? DOUB C6 O61 ? ? SING C6 O62 ? ? SING O1 HO1 ? ? SING O2 S ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O62 HO6 ? ? DOUB S O1S ? ? DOUB S O2S ? ? SING S O3S ? ? SING O3S HOS3 ? ? stop_ save_ save_chem_comp_GNS _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common N-SULFO-ALPHA-D-GLUCOSAMINE _BMRB_code GNS _PDB_code GNS _Standard_residue_derivative . _Molecular_mass 259.234 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? N N N . 0 . ? S1 S1 S . 0 . ? O1S O1S O . 0 . ? O2S O2S O . 0 . ? O3S O3S O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? O4 O4 O . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HN HN H . 0 . ? H1S H1S H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H6O H6O H . 0 . ? HO4 HO4 H . 0 . ? HO1 HO1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O5 ? ? SING C1 O1 ? ? SING C1 H1 ? ? SING C2 N ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING N S1 ? ? SING N HN ? ? SING S1 O1S ? ? DOUB S1 O2S ? ? DOUB S1 O3S ? ? SING O1S H1S ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 O5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O6 H6O ? ? SING O4 HO4 ? ? SING O1 HO1 ? ? stop_ save_ save_chem_comp_IDR _Saveframe_category polymer_residue _Mol_type L-SACCHARIDE _Name_common 'L-IDURONIC ACID' _BMRB_code IDR _PDB_code IDR _Standard_residue_derivative . _Molecular_mass 194.139 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6A O6A O . 0 . ? O6B O6B O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HOB HOB H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? DOUB C6 O6A ? ? SING C6 O6B ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6B HOB ? ? stop_ save_ save_chem_comp_NGY _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose _BMRB_code NGY _PDB_code NGY _Standard_residue_derivative . _Molecular_mass 301.271 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? S S S . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? HO3 HO3 H . 0 . ? HN HN H . 0 . ? HH3 HH3 H . 0 . ? HH3A HH3A H . 0 . ? HH3B HH3B H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 C1 ? ? SING C1 C2 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING O3 HO3 ? ? SING O4 H13 ? ? SING O6 S ? ? SING N C ? ? SING N HN ? ? DOUB C O ? ? SING C CH3 ? ? SING CH3 HH3 ? ? SING CH3 HH3A ? ? SING CH3 HH3B ? ? DOUB S O7 ? ? DOUB S O8 ? ? SING S O9 ? ? SING O9 H14 ? ? SING O1 H15 ? ? stop_ save_ save_chem_comp_IPA _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ISOPROPYL ALCOHOL' _BMRB_code IPA _PDB_code IPA _Standard_residue_derivative . _Molecular_mass 60.095 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O2 O2 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C1 H13 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C3 H33 ? ? SING O2 HO2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FGF-1 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 _Variant _Vector_type _Vector_name $FGF-1 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 plasmid pRAT4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Saveframe_category sample _Sample_type solution _Details '90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FGF-1 1 mM '[U-95% 15N]' $HLHS 1 mM . 'sodium phosphate' 10 mM . 'sodium chloride' 150 mM . 3-trimethylsilylpropionate 1 mM . stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FGF-1 1 mM '[U-95% 13C; U-95% 15N]' $HLHS 1 mM . 'sodium phosphate' 10 mM . 'sodium chloride' 150 mM . 3-trimethylsilylpropionate 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.2 loop_ _Task 'data collection' processing stop_ _Details ; The software performs acquisition in Bruker spectrometers and it can also be used for processing NMR experiments adquired in Bruker or Varian spectrometers. ; save_ save_VNMR _Saveframe_category software _Name VNMR _Version 1.1d loop_ _Task 'Data collection and processing' stop_ _Details 'The software performs acquisition and processing in Varian spectrometers.' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'Data analysis' stop_ _Details ; This program helps visualization and assignment of 2D and 3D NMR spectra. Bartels C., Xia T., Billeter M., Guntert P. and Wuthrich K. (1995) J. Biol. NMR 6, 1-10. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. ; save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'Structure calculation' stop_ _Details ; This program yields a collection of protein structures that fit the 1H-1H distance constraints experimentally obtained. Guntert P., Mumenthaler C. and Wuthrich K. (1997) J. Mol. Biol. 273, 283-298. Torsion angle dynamics for NMR structure calculation with the new program DYANA. ; save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task 'Structure refinement' stop_ _Details ; The programs used from this package perform molecular dynamics calculations on protein structures and complexes between proteins and other biomolecules. They also convert dyana-format pdb files into amber-format pdb files. Pearlman D. A., Case D. A., Caldwell J. W., Cheatham T. E., DeBolt S., Ross W. S., Ferguson D., Seibel G. L., and Kollman P. A. (1995) Comp. Phys. Commun. 91, 1-41. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _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' 0.17 0.02 M pH 6.0 0.2 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.00 internal indirect . internal . 0.25144954 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . 1.0 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 TSP N 15 'methyl protons' ppm 0.00 internal indirect . internal . 0.1013291 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample-1 $sample-2 stop_ _Sample_conditions_label $conditions-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name FGF-1 _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 . 7 TYR H H 8.29 0.01 1 2 . 7 TYR N N 120.30 0.01 1 3 . 7 TYR CA C 55.35 0.01 1 4 . 7 TYR HA H 4.70 0.01 1 5 . 7 TYR C C 174.19 0.01 1 6 . 7 TYR HB2 H 3.37 0.01 2 7 . 7 TYR HB3 H 2.92 0.01 2 8 . 7 TYR HD1 H 7.10 0.01 1 9 . 7 TYR HD2 H 7.10 0.01 1 10 . 7 TYR HE1 H 6.89 0.01 1 11 . 7 TYR HE2 H 6.89 0.01 1 12 . 8 LYS H H 8.03 0.01 1 13 . 8 LYS N N 119.76 0.01 1 14 . 8 LYS CA C 51.68 0.01 1 15 . 8 LYS HA H 4.25 0.01 1 16 . 8 LYS C C 174.19 0.01 1 17 . 8 LYS HB2 H 2.05 0.01 2 18 . 9 LYS H H 8.06 0.01 1 19 . 9 LYS N N 119.76 0.01 1 20 . 9 LYS CA C 51.68 0.01 1 21 . 9 LYS HA H 4.68 0.01 1 22 . 9 LYS HB2 H 1.77 0.01 2 23 . 9 LYS HB3 H 1.59 0.01 2 24 . 10 PRO CA C 60.63 0.01 1 25 . 10 PRO HA H 4.27 0.01 1 26 . 10 PRO C C 172.32 0.01 1 27 . 10 PRO HB2 H 2.20 0.01 2 28 . 10 PRO HD2 H 3.68 0.01 2 29 . 11 LYS H H 9.50 0.01 1 30 . 11 LYS N N 118.97 0.01 1 31 . 11 LYS CA C 51.33 0.01 1 32 . 11 LYS HA H 5.04 0.01 1 33 . 11 LYS C C 171.68 0.01 1 34 . 11 LYS HB2 H 2.03 0.01 2 35 . 11 LYS HB3 H 1.50 0.01 2 36 . 12 LEU H H 9.06 0.01 1 37 . 12 LEU N N 117.17 0.01 1 38 . 12 LEU CA C 50.72 0.01 1 39 . 12 LEU HA H 4.92 0.01 1 40 . 12 LEU C C 174.68 0.01 1 41 . 12 LEU HB2 H 1.79 0.01 2 42 . 12 LEU HB3 H 1.61 0.01 2 43 . 12 LEU HD1 H 0.60 0.01 2 44 . 12 LEU HD2 H 0.51 0.01 2 45 . 13 LEU H H 10.42 0.01 1 46 . 13 LEU N N 124.51 0.01 1 47 . 13 LEU CA C 51.90 0.01 1 48 . 13 LEU HA H 4.99 0.01 1 49 . 13 LEU C C 172.36 0.01 1 50 . 13 LEU HB2 H 1.68 0.01 1 51 . 13 LEU HB3 H 1.35 0.01 1 52 . 13 LEU HD1 H 0.68 0.01 2 53 . 13 LEU HD2 H 0.40 0.01 2 54 . 13 LEU HG H 1.46 0.01 1 55 . 14 TYR H H 8.66 0.01 1 56 . 14 TYR N N 125.45 0.01 1 57 . 14 TYR CA C 55.10 0.01 1 58 . 14 TYR HA H 4.61 0.01 1 59 . 14 TYR C C 171.31 0.01 1 60 . 14 TYR HB2 H 3.43 0.01 1 61 . 14 TYR HB3 H 2.92 0.01 1 62 . 14 TYR HD1 H 6.42 0.01 1 63 . 14 TYR HD2 H 6.42 0.01 1 64 . 14 TYR HE1 H 6.50 0.01 1 65 . 14 TYR HE2 H 6.50 0.01 1 66 . 15 CYS H H 9.44 0.01 1 67 . 15 CYS N N 129.90 0.01 1 68 . 15 CYS CA C 55.59 0.01 1 69 . 15 CYS HA H 4.14 0.01 1 70 . 15 CYS C C 172.76 0.01 1 71 . 15 CYS HB2 H 2.60 0.01 2 72 . 15 CYS HB3 H 2.52 0.01 2 73 . 16 SER H H 8.33 0.01 1 74 . 16 SER N N 122.42 0.01 1 75 . 16 SER CA C 57.87 0.01 1 76 . 16 SER HA H 3.91 0.01 1 77 . 16 SER C C 172.31 0.01 1 78 . 16 SER HB2 H 3.88 0.01 2 79 . 17 ASN H H 7.48 0.01 1 80 . 17 ASN N N 119.18 0.01 1 81 . 17 ASN CA C 52.23 0.01 1 82 . 17 ASN HA H 4.36 0.01 1 83 . 18 GLY H H 8.51 0.01 1 84 . 18 GLY HA2 H 4.64 0.01 2 85 . 19 GLY H H 7.20 0.01 1 86 . 19 GLY HA2 H 3.58 0.01 2 87 . 19 GLY HA3 H 3.17 0.01 2 88 . 20 HIS H H 6.46 0.01 1 89 . 20 HIS CA C 54.65 0.01 1 90 . 20 HIS HA H 4.06 0.01 1 91 . 20 HIS C C 171.42 0.01 1 92 . 20 HIS HB2 H 2.63 0.01 2 93 . 20 HIS HB3 H 2.44 0.01 2 94 . 20 HIS HD2 H 6.42 0.01 1 95 . 20 HIS HE1 H 7.70 0.01 1 96 . 21 PHE H H 9.40 0.01 1 97 . 21 PHE N N 120.47 0.01 1 98 . 21 PHE CA C 54.20 0.01 1 99 . 21 PHE HA H 5.39 0.01 1 100 . 21 PHE C C 173.87 0.01 1 101 . 21 PHE HB2 H 3.54 0.01 2 102 . 21 PHE HB3 H 2.95 0.01 2 103 . 21 PHE HD1 H 7.28 0.01 3 104 . 21 PHE HE1 H 7.19 0.01 3 105 . 22 LEU H H 8.63 0.01 1 106 . 22 LEU N N 124.86 0.01 1 107 . 22 LEU CA C 54.82 0.01 1 108 . 22 LEU HA H 4.34 0.01 1 109 . 22 LEU C C 171.75 0.01 1 110 . 22 LEU HB2 H 1.88 0.01 2 111 . 22 LEU HB3 H 1.35 0.01 2 112 . 22 LEU HD1 H 0.68 0.01 1 113 . 22 LEU HD2 H 0.43 0.01 1 114 . 22 LEU HG H 1.46 0.01 1 115 . 23 ARG H H 9.46 0.01 1 116 . 23 ARG N N 126.45 0.01 1 117 . 23 ARG CA C 53.08 0.01 1 118 . 23 ARG HA H 4.70 0.01 1 119 . 23 ARG C C 172.38 0.01 1 120 . 23 ARG HB2 H 2.52 0.01 2 121 . 23 ARG HG2 H 1.36 0.01 2 122 . 23 ARG HG3 H 1.23 0.01 2 123 . 23 ARG HD2 H 3.37 0.01 2 124 . 23 ARG HD3 H 2.75 0.01 2 125 . 23 ARG HH11 H 9.73 0.01 2 126 . 24 ILE H H 7.07 0.01 1 127 . 24 ILE N N 120.62 0.01 1 128 . 24 ILE CA C 57.73 0.01 1 129 . 24 ILE HA H 4.57 0.01 1 130 . 24 ILE C C 173.76 0.01 1 131 . 24 ILE HB H 1.67 0.01 1 132 . 24 ILE HG2 H 0.59 0.01 1 133 . 25 LEU H H 9.01 0.01 1 134 . 25 LEU N N 127.53 0.01 1 135 . 25 LEU CA C 51.67 0.01 1 136 . 25 LEU HA H 4.13 0.01 1 137 . 25 LEU HB2 H 2.02 0.01 1 138 . 25 LEU HB3 H 1.38 0.01 1 139 . 25 LEU HD1 H 0.80 0.01 2 140 . 25 LEU HD2 H 0.69 0.01 2 141 . 26 PRO CA C 62.73 0.01 1 142 . 26 PRO HA H 4.26 0.01 1 143 . 26 PRO C C 174.01 0.01 1 144 . 26 PRO HB2 H 2.33 0.01 1 145 . 26 PRO HB3 H 1.97 0.01 1 146 . 26 PRO HG2 H 1.77 0.01 2 147 . 26 PRO HD2 H 3.46 0.01 2 148 . 27 ASP H H 7.51 0.01 1 149 . 27 ASP N N 113.78 0.01 1 150 . 27 ASP CA C 51.10 0.01 1 151 . 27 ASP HA H 4.52 0.01 1 152 . 27 ASP C C 174.58 0.01 1 153 . 27 ASP HB2 H 3.08 0.01 2 154 . 27 ASP HB3 H 2.59 0.01 2 155 . 28 GLY H H 8.53 0.01 1 156 . 28 GLY N N 109.10 0.01 1 157 . 28 GLY CA C 43.03 0.01 1 158 . 28 GLY HA2 H 3.91 0.01 2 159 . 28 GLY C C 172.64 0.01 1 160 . 29 THR H H 7.99 0.01 1 161 . 29 THR N N 116.73 0.01 1 162 . 29 THR CA C 61.49 0.01 1 163 . 29 THR HA H 4.46 0.01 1 164 . 29 THR C C 170.16 0.01 1 165 . 29 THR HB H 4.20 0.01 1 166 . 29 THR HG2 H 1.17 0.01 1 167 . 30 VAL H H 7.92 0.01 1 168 . 30 VAL N N 122.92 0.01 1 169 . 30 VAL CA C 58.42 0.01 1 170 . 30 VAL HA H 5.09 0.01 1 171 . 30 VAL C C 171.68 0.01 1 172 . 30 VAL HB H 1.58 0.01 1 173 . 30 VAL HG1 H 0.76 0.01 1 174 . 31 ASP H H 9.03 0.01 1 175 . 31 ASP N N 131.20 0.01 1 176 . 31 ASP CA C 50.72 0.01 1 177 . 31 ASP HA H 4.28 0.01 1 178 . 31 ASP C C 170.21 0.01 1 179 . 31 ASP HB2 H 2.98 0.01 2 180 . 31 ASP HB3 H 2.71 0.01 2 181 . 32 GLY H H 7.95 0.01 1 182 . 32 GLY N N 102.40 0.01 1 183 . 32 GLY CA C 41.87 0.01 1 184 . 32 GLY HA2 H 5.50 0.01 1 185 . 32 GLY HA3 H 3.01 0.01 1 186 . 32 GLY C C 169.97 0.01 1 187 . 33 THR H H 8.67 0.01 1 188 . 33 THR N N 112.41 0.01 1 189 . 33 THR CA C 56.86 0.01 1 190 . 33 THR HA H 5.18 0.01 1 191 . 33 THR C C 170.55 0.01 1 192 . 33 THR HB H 3.98 0.01 1 193 . 33 THR HG2 H 1.35 0.01 1 194 . 34 ARG H H 9.08 0.01 1 195 . 34 ARG N N 127.09 0.01 1 196 . 34 ARG CA C 55.00 0.01 1 197 . 34 ARG HA H 4.66 0.01 1 198 . 34 ARG C C 174.06 0.01 1 199 . 34 ARG HB2 H 2.06 0.01 2 200 . 34 ARG HB3 H 1.72 0.01 2 201 . 35 ASP H H 8.46 0.01 1 202 . 35 ASP N N 120.69 0.01 1 203 . 35 ASP CA C 51.48 0.01 1 204 . 35 ASP HA H 4.65 0.01 1 205 . 35 ASP C C 173.01 0.01 1 206 . 35 ASP HB2 H 3.23 0.01 2 207 . 35 ASP HB3 H 2.66 0.01 2 208 . 36 ARG H H 8.43 0.01 1 209 . 36 ARG N N 125.94 0.01 1 210 . 36 ARG CA C 55.00 0.01 1 211 . 36 ARG HA H 3.59 0.01 1 212 . 36 ARG C C 173.52 0.01 1 213 . 36 ARG HB2 H 1.74 0.01 2 214 . 36 ARG HG2 H 1.32 0.01 2 215 . 36 ARG HD2 H 3.08 0.01 2 216 . 37 SER H H 8.52 0.01 1 217 . 37 SER N N 113.56 0.01 1 218 . 37 SER CA C 55.91 0.01 1 219 . 37 SER HA H 4.38 0.01 1 220 . 37 SER C C 171.68 0.01 1 221 . 37 SER HB2 H 4.02 0.01 2 222 . 37 SER HB3 H 3.84 0.01 2 223 . 38 ASP H H 7.19 0.01 1 224 . 38 ASP N N 124.65 0.01 1 225 . 38 ASP CA C 58.12 0.01 1 226 . 38 ASP HA H 4.26 0.01 1 227 . 38 ASP C C 174.63 0.01 1 228 . 38 ASP HB2 H 2.78 0.01 2 229 . 38 ASP HB3 H 2.68 0.01 2 230 . 39 GLN H H 9.00 0.01 1 231 . 39 GLN N N 125.08 0.01 1 232 . 39 GLN CA C 55.65 0.01 1 233 . 39 GLN HA H 4.00 0.01 1 234 . 39 GLN C C 175.20 0.01 1 235 . 39 GLN HB2 H 1.74 0.01 2 236 . 39 GLN HB3 H 1.51 0.01 2 237 . 39 GLN HG2 H 2.00 0.01 2 238 . 39 GLN NE2 N 111.97 0.01 1 239 . 39 GLN HE21 H 7.42 0.01 2 240 . 39 GLN HE22 H 6.78 0.01 2 241 . 40 HIS H H 9.76 0.01 1 242 . 40 HIS N N 117.66 0.01 1 243 . 40 HIS CA C 57.06 0.01 1 244 . 40 HIS HA H 4.76 0.01 1 245 . 40 HIS C C 172.56 0.01 1 246 . 40 HIS HB2 H 3.79 0.01 2 247 . 40 HIS HB3 H 2.95 0.01 2 248 . 41 ILE H H 6.78 0.01 1 249 . 41 ILE N N 108.31 0.01 1 250 . 41 ILE CA C 58.07 0.01 1 251 . 41 ILE HA H 5.12 0.01 1 252 . 41 ILE C C 172.02 0.01 1 253 . 41 ILE HB H 2.42 0.01 1 254 . 41 ILE HG2 H 0.82 0.01 1 255 . 41 ILE HG12 H 1.58 0.01 1 256 . 41 ILE HD1 H 0.56 0.01 1 257 . 42 GLN H H 7.05 0.01 1 258 . 42 GLN N N 119.32 0.01 1 259 . 42 GLN CA C 55.00 0.01 1 260 . 42 GLN HA H 4.25 0.01 1 261 . 42 GLN C C 172.70 0.01 1 262 . 42 GLN HB2 H 2.29 0.01 1 263 . 42 GLN HB3 H 2.07 0.01 1 264 . 42 GLN NE2 N 110.10 0.01 1 265 . 42 GLN HE21 H 7.57 0.01 1 266 . 42 GLN HE22 H 6.76 0.01 1 267 . 43 LEU H H 9.18 0.01 1 268 . 43 LEU N N 127.31 0.01 1 269 . 43 LEU CA C 51.23 0.01 1 270 . 43 LEU HA H 5.31 0.01 1 271 . 43 LEU C C 172.91 0.01 1 272 . 43 LEU HB2 H 1.60 0.01 2 273 . 43 LEU HB3 H 1.01 0.01 2 274 . 43 LEU HD1 H 0.72 0.01 2 275 . 43 LEU HD2 H 0.59 0.01 2 276 . 43 LEU HG H 1.93 0.01 1 277 . 44 GLN H H 9.69 0.01 1 278 . 44 GLN N N 120.4 0.01 1 279 . 44 GLN CA C 51.98 0.01 1 280 . 44 GLN HA H 4.63 0.01 1 281 . 44 GLN C C 172.69 0.01 1 282 . 44 GLN HB2 H 1.88 0.01 1 283 . 44 GLN HB3 H 1.76 0.01 1 284 . 44 GLN HG2 H 2.15 0.01 2 285 . 45 LEU H H 9.08 0.01 1 286 . 45 LEU N N 131.63 0.01 1 287 . 45 LEU CA C 53.19 0.01 1 288 . 45 LEU HA H 5.53 0.01 1 289 . 45 LEU C C 174.57 0.01 1 290 . 45 LEU HB2 H 1.71 0.01 2 291 . 45 LEU HB3 H 1.57 0.01 2 292 . 45 LEU HD1 H 0.89 0.01 2 293 . 45 LEU HD2 H 0.78 0.01 2 294 . 46 SER H H 8.69 0.01 1 295 . 46 SER N N 115.36 0.01 1 296 . 46 SER CA C 54.90 0.01 1 297 . 46 SER HA H 4.67 0.01 1 298 . 46 SER C C 169.94 0.01 1 299 . 46 SER HB2 H 3.89 0.01 2 300 . 46 SER HB3 H 3.83 0.01 2 301 . 47 ALA H H 8.49 0.01 1 302 . 47 ALA N N 125.22 0.01 1 303 . 47 ALA CA C 49.06 0.01 1 304 . 47 ALA HA H 5.06 0.01 1 305 . 47 ALA C C 175.42 0.01 1 306 . 47 ALA HB H 1.44 0.01 1 307 . 48 GLU H H 8.61 0.01 1 308 . 48 GLU N N 125.37 0.01 1 309 . 48 GLU CA C 54.55 0.01 1 310 . 48 GLU HA H 4.43 0.01 1 311 . 48 GLU C C 174.14 0.01 1 312 . 48 GLU HB2 H 2.02 0.01 2 313 . 48 GLU HB3 H 1.81 0.01 2 314 . 48 GLU HG2 H 2.20 0.01 2 315 . 48 GLU HG3 H 2.07 0.01 2 316 . 49 SER H H 8.15 0.01 1 317 . 49 SER N N 113.71 0.01 1 318 . 49 SER CA C 55.05 0.01 1 319 . 49 SER HA H 4.54 0.01 1 320 . 49 SER C C 171.03 0.01 1 321 . 49 SER HB2 H 3.82 0.01 1 322 . 49 SER HB3 H 3.68 0.01 1 323 . 50 VAL H H 8.24 0.01 1 324 . 50 VAL N N 120.98 0.01 1 325 . 50 VAL CA C 63.35 0.01 1 326 . 50 VAL HA H 3.85 0.01 1 327 . 50 VAL C C 175.61 0.01 1 328 . 50 VAL HB H 2.04 0.01 1 329 . 50 VAL HG1 H 1.09 0.01 2 330 . 50 VAL HG2 H 0.99 0.01 2 331 . 51 GLY H H 8.96 0.01 1 332 . 51 GLY N N 115.58 0.01 1 333 . 51 GLY CA C 43.38 0.01 1 334 . 51 GLY HA2 H 4.30 0.01 1 335 . 51 GLY HA3 H 3.99 0.01 1 336 . 51 GLY C C 170.94 0.01 1 337 . 52 GLU H H 8.11 0.01 1 338 . 52 GLU N N 121.19 0.01 1 339 . 52 GLU CA C 52.69 0.01 1 340 . 52 GLU HA H 5.44 0.01 1 341 . 52 GLU C C 173.58 0.01 1 342 . 52 GLU HB2 H 1.87 0.01 1 343 . 52 GLU HB3 H 1.79 0.01 1 344 . 52 GLU HG2 H 2.09 0.01 2 345 . 52 GLU HG3 H 1.99 0.01 2 346 . 53 VAL H H 9.67 0.01 1 347 . 53 VAL N N 116.01 0.01 1 348 . 53 VAL CA C 56.56 0.01 1 349 . 53 VAL HA H 5.53 0.01 1 350 . 53 VAL C C 174.36 0.01 1 351 . 53 VAL HB H 2.28 0.01 1 352 . 53 VAL HG1 H 0.99 0.01 1 353 . 53 VAL HG2 H 0.88 0.01 1 354 . 54 TYR H H 8.55 0.01 1 355 . 54 TYR N N 117.23 0.01 1 356 . 54 TYR CA C 54.35 0.01 1 357 . 54 TYR HA H 5.29 0.01 1 358 . 54 TYR C C 173.45 0.01 1 359 . 54 TYR HB2 H 3.28 0.01 1 360 . 54 TYR HB3 H 3.01 0.01 1 361 . 54 TYR HD1 H 7.16 0.01 1 362 . 54 TYR HD2 H 7.16 0.01 1 363 . 54 TYR HE1 H 6.57 0.01 1 364 . 54 TYR HE2 H 6.57 0.01 1 365 . 55 ILE H H 10.64 0.01 1 366 . 55 ILE N N 122.85 0.01 1 367 . 55 ILE CA C 59.53 0.01 1 368 . 55 ILE HA H 4.31 0.01 1 369 . 55 ILE C C 170.81 0.01 1 370 . 55 ILE HB H 1.61 0.01 1 371 . 55 ILE HG2 H 0.49 0.01 1 372 . 55 ILE HG12 H 1.40 0.01 1 373 . 55 ILE HG13 H 0.50 0.01 1 374 . 55 ILE HD1 H -0.20 0.01 1 375 . 56 LYS H H 8.62 0.01 1 376 . 56 LYS N N 125.73 0.01 1 377 . 56 LYS CA C 51.23 0.01 1 378 . 56 LYS HA H 4.97 0.01 1 379 . 56 LYS C C 173.74 0.01 1 380 . 56 LYS HB2 H 1.30 0.01 2 381 . 56 LYS HB3 H 1.09 0.01 2 382 . 56 LYS HG2 H 0.65 0.01 2 383 . 56 LYS HG3 H 0.26 0.01 2 384 . 56 LYS HD2 H 1.18 0.01 2 385 . 56 LYS HE2 H 2.60 0.01 2 386 . 56 LYS HE3 H 2.51 0.01 2 387 . 57 SER H H 9.03 0.01 1 388 . 57 SER N N 117.45 0.01 1 389 . 57 SER CA C 55.00 0.01 1 390 . 57 SER HA H 4.67 0.01 1 391 . 57 SER C C 175.06 0.01 1 392 . 57 SER HB2 H 3.89 0.01 2 393 . 58 THR H H 8.49 0.01 1 394 . 58 THR N N 123.21 0.01 1 395 . 58 THR CA C 63.05 0.01 1 396 . 58 THR HA H 3.99 0.01 1 397 . 58 THR C C 173.81 0.01 1 398 . 58 THR HB H 4.19 0.01 1 399 . 58 THR HG2 H 1.17 0.01 1 400 . 59 GLU H H 8.55 0.01 1 401 . 59 GLU N N 121.91 0.01 1 402 . 59 GLU CA C 55.86 0.01 1 403 . 59 GLU HA H 4.29 0.01 1 404 . 59 GLU C C 175.36 0.01 1 405 . 59 GLU HB2 H 2.16 0.01 2 406 . 59 GLU HB3 H 1.81 0.01 2 407 . 60 THR H H 7.82 0.01 1 408 . 60 THR N N 102.48 0.01 1 409 . 60 THR CA C 58.47 0.01 1 410 . 60 THR HA H 4.70 0.01 1 411 . 60 THR C C 173.93 0.01 1 412 . 60 THR HB H 4.56 0.01 1 413 . 60 THR HG2 H 1.31 0.01 1 414 . 61 GLY H H 7.79 0.01 1 415 . 61 GLY N N 110.61 0.01 1 416 . 61 GLY CA C 43.33 0.01 1 417 . 61 GLY HA2 H 4.14 0.01 1 418 . 61 GLY HA3 H 3.59 0.01 1 419 . 61 GLY C C 170.61 0.01 1 420 . 62 GLN H H 7.25 0.01 1 421 . 62 GLN N N 115.43 0.01 1 422 . 62 GLN CA C 53.99 0.01 1 423 . 62 GLN HA H 4.29 0.01 1 424 . 62 GLN C C 172.14 0.01 1 425 . 62 GLN HB2 H 1.54 0.01 2 426 . 62 GLN HG2 H 2.23 0.01 2 427 . 62 GLN NE2 N 106.50 0.01 1 428 . 62 GLN HE21 H 7.09 0.01 2 429 . 62 GLN HE22 H 6.51 0.01 2 430 . 63 TYR H H 9.39 0.01 1 431 . 63 TYR N N 119.18 0.01 1 432 . 63 TYR CA C 55.00 0.01 1 433 . 63 TYR HA H 4.80 0.01 1 434 . 63 TYR C C 173.79 0.01 1 435 . 63 TYR HB2 H 3.14 0.01 2 436 . 63 TYR HB3 H 2.81 0.01 2 437 . 63 TYR HD1 H 7.10 0.01 1 438 . 63 TYR HD2 H 7.10 0.01 1 439 . 63 TYR HE1 H 6.54 0.01 1 440 . 63 TYR HE2 H 6.54 0.01 1 441 . 64 LEU H H 9.26 0.01 1 442 . 64 LEU N N 123.28 0.01 1 443 . 64 LEU CA C 53.09 0.01 1 444 . 64 LEU HA H 4.12 0.01 1 445 . 64 LEU C C 172.32 0.01 1 446 . 64 LEU HB2 H 1.96 0.01 2 447 . 64 LEU HB3 H 1.02 0.01 2 448 . 64 LEU HD1 H 0.18 0.01 2 449 . 64 LEU HG H 1.62 0.01 1 450 . 65 ALA H H 8.76 0.01 1 451 . 65 ALA N N 126.66 0.01 1 452 . 65 ALA CA C 48.36 0.01 1 453 . 65 ALA HA H 5.12 0.01 1 454 . 65 ALA C C 172.70 0.01 1 455 . 65 ALA HB H 0.60 0.01 1 456 . 66 MET H H 7.64 0.01 1 457 . 66 MET N N 116.59 0.01 1 458 . 66 MET CA C 52.23 0.01 1 459 . 66 MET HA H 5.51 0.01 1 460 . 66 MET C C 173.70 0.01 1 461 . 66 MET HB2 H 2.52 0.01 2 462 . 66 MET HB3 H 2.43 0.01 2 463 . 66 MET HG2 H 2.63 0.01 2 464 . 66 MET HG3 H 2.19 0.01 2 465 . 67 ASP H H 9.24 0.01 1 466 . 67 ASP N N 127.89 0.01 1 467 . 67 ASP CA C 51.48 0.01 1 468 . 67 ASP HA H 5.04 0.01 1 469 . 67 ASP C C 175.79 0.01 1 470 . 67 ASP HB2 H 3.56 0.01 1 471 . 67 ASP HB3 H 2.85 0.01 1 472 . 68 THR H H 8.04 0.01 1 473 . 68 THR N N 106.65 0.01 1 474 . 68 THR CA C 62.55 0.01 1 475 . 68 THR HA H 4.17 0.01 1 476 . 68 THR C C 172.59 0.01 1 477 . 68 THR HB H 4.54 0.01 1 478 . 68 THR HG2 H 1.48 0.01 1 479 . 69 ASP H H 8.50 0.01 1 480 . 69 ASP N N 119.61 0.01 1 481 . 69 ASP CA C 51.83 0.01 1 482 . 69 ASP HA H 4.96 0.01 1 483 . 69 ASP C C 174.59 0.01 1 484 . 69 ASP HB2 H 2.75 0.01 2 485 . 70 GLY H H 8.37 0.01 1 486 . 70 GLY N N 109.17 0.01 1 487 . 70 GLY CA C 42.62 0.01 1 488 . 70 GLY HA2 H 3.64 0.01 1 489 . 70 GLY HA3 H 3.30 0.01 1 490 . 70 GLY C C 171.30 0.01 1 491 . 71 LEU H H 8.77 0.01 1 492 . 71 LEU N N 123.86 0.01 1 493 . 71 LEU CA C 52.13 0.01 1 494 . 71 LEU HA H 4.46 0.01 1 495 . 71 LEU C C 174.34 0.01 1 496 . 71 LEU HB2 H 2.09 0.01 2 497 . 71 LEU HB3 H 1.53 0.01 2 498 . 71 LEU HD1 H 1.02 0.01 2 499 . 71 LEU HD2 H 0.93 0.01 2 500 . 71 LEU HG H 1.76 0.01 1 501 . 72 LEU H H 7.28 0.01 1 502 . 72 LEU N N 124.14 0.01 1 503 . 72 LEU CA C 51.48 0.01 1 504 . 72 LEU HA H 5.73 0.01 1 505 . 72 LEU C C 173.91 0.01 1 506 . 72 LEU HB2 H 1.91 0.01 2 507 . 72 LEU HB3 H 1.44 0.01 2 508 . 72 LEU HD1 H 1.09 0.01 2 509 . 72 LEU HD2 H 1.02 0.01 2 510 . 72 LEU HG H 2.22 0.01 1 511 . 73 TYR H H 9.37 0.01 1 512 . 73 TYR N N 120.18 0.01 1 513 . 73 TYR CA C 53.89 0.01 1 514 . 73 TYR HA H 5.01 0.01 1 515 . 73 TYR C C 169.65 0.01 1 516 . 73 TYR HB2 H 3.10 0.01 2 517 . 73 TYR HD1 H 7.14 0.01 1 518 . 73 TYR HD2 H 7.14 0.01 1 519 . 73 TYR HE1 H 6.57 0.01 1 520 . 73 TYR HE2 H 6.57 0.01 1 521 . 74 GLY H H 9.04 0.01 1 522 . 74 GLY N N 105.28 0.01 1 523 . 74 GLY CA C 41.46 0.01 1 524 . 74 GLY HA2 H 4.63 0.01 2 525 . 74 GLY C C 170.47 0.01 1 526 . 75 SER H H 9.73 0.01 1 527 . 75 SER N N 119.39 0.01 1 528 . 75 SER CA C 53.54 0.01 1 529 . 75 SER HA H 4.99 0.01 1 530 . 75 SER C C 174.25 0.01 1 531 . 75 SER HB2 H 3.90 0.01 2 532 . 75 SER HB3 H 3.53 0.01 2 533 . 76 GLN H H 9.43 0.01 1 534 . 76 GLN N N 127.02 0.01 1 535 . 76 GLN CA C 56.21 0.01 1 536 . 76 GLN HA H 4.27 0.01 1 537 . 76 GLN C C 173.22 0.01 1 538 . 76 GLN HB2 H 2.33 0.01 2 539 . 76 GLN HB3 H 2.20 0.01 2 540 . 76 GLN HG2 H 2.63 0.01 2 541 . 76 GLN HG3 H 2.54 0.01 2 542 . 76 GLN NE2 N 112.19 0.01 1 543 . 76 GLN HE21 H 7.62 0.01 2 544 . 76 GLN HE22 H 6.98 0.01 2 545 . 77 THR H H 7.64 0.01 1 546 . 77 THR N N 107.88 0.01 1 547 . 77 THR CA C 55.35 0.01 1 548 . 77 THR HA H 4.85 0.01 1 549 . 77 THR HB H 4.11 0.01 1 550 . 77 THR HG2 H 1.20 0.01 1 551 . 78 PRO CA C 59.93 0.01 1 552 . 78 PRO HA H 4.18 0.01 1 553 . 78 PRO C C 172.92 0.01 1 554 . 78 PRO HB2 H 1.83 0.01 2 555 . 78 PRO HB3 H 0.31 0.01 2 556 . 78 PRO HG2 H 1.44 0.01 2 557 . 78 PRO HD2 H 3.64 0.01 1 558 . 78 PRO HD3 H 3.45 0.01 1 559 . 79 ASN H H 7.45 0.01 1 560 . 79 ASN N N 118.90 0.01 1 561 . 79 ASN CA C 49.92 0.01 1 562 . 79 ASN HB2 H 3.19 0.01 2 563 . 79 ASN HB3 H 2.97 0.01 2 564 . 80 GLU H H 9.03 0.01 1 565 . 80 GLU HA H 4.14 0.01 1 566 . 80 GLU HB2 H 2.27 0.01 2 567 . 80 GLU HB3 H 2.12 0.01 2 568 . 80 GLU HG2 H 2.37 0.01 2 569 . 81 GLU H H 8.70 0.01 1 570 . 81 GLU N N 118.96 0.01 1 571 . 81 GLU CA C 52.13 0.01 1 572 . 81 GLU HA H 4.46 0.01 1 573 . 81 GLU C C 173.80 0.01 1 574 . 81 GLU HB2 H 2.52 0.01 1 575 . 81 GLU HB3 H 2.42 0.01 1 576 . 81 GLU HG2 H 2.62 0.01 2 577 . 81 GLU HG3 H 2.29 0.01 2 578 . 82 CYS H H 7.84 0.01 1 579 . 82 CYS N N 113.20 0.01 1 580 . 82 CYS CA C 55.65 0.01 1 581 . 82 CYS HA H 5.43 0.01 1 582 . 82 CYS C C 170.80 0.01 1 583 . 82 CYS HB2 H 3.70 0.01 2 584 . 82 CYS HB3 H 3.30 0.01 2 585 . 83 LEU H H 6.33 0.01 1 586 . 83 LEU N N 117.81 0.01 1 587 . 83 LEU CA C 51.78 0.01 1 588 . 83 LEU HA H 4.54 0.01 1 589 . 83 LEU C C 173.82 0.01 1 590 . 83 LEU HB2 H 1.39 0.01 2 591 . 83 LEU HB3 H 1.17 0.01 2 592 . 83 LEU HD1 H 0.61 0.01 2 593 . 83 LEU HD2 H 0.39 0.01 2 594 . 83 LEU HG H 1.25 0.01 1 595 . 84 PHE H H 9.19 0.01 1 596 . 84 PHE N N 122.06 0.01 1 597 . 84 PHE CA C 54.90 0.01 1 598 . 84 PHE HA H 5.13 0.01 1 599 . 84 PHE C C 171.81 0.01 1 600 . 84 PHE HB2 H 2.93 0.01 1 601 . 84 PHE HB3 H 2.79 0.01 1 602 . 84 PHE HD1 H 7.04 0.01 1 603 . 84 PHE HD2 H 7.04 0.01 1 604 . 84 PHE HE1 H 7.15 0.01 1 605 . 84 PHE HE2 H 7.15 0.01 1 606 . 84 PHE HZ H 6.80 0.01 1 607 . 85 LEU H H 10.07 0.01 1 608 . 85 LEU N N 121.70 0.01 1 609 . 85 LEU CA C 51.03 0.01 1 610 . 85 LEU HA H 5.20 0.01 1 611 . 85 LEU C C 173.70 0.01 1 612 . 85 LEU HB2 H 1.90 0.01 2 613 . 85 LEU HD1 H 0.86 0.01 2 614 . 85 LEU HG H 1.50 0.01 1 615 . 86 GLU H H 8.31 0.01 1 616 . 86 GLU N N 125.73 0.01 1 617 . 86 GLU CA C 52.79 0.01 1 618 . 86 GLU HA H 4.78 0.01 1 619 . 86 GLU C C 173.39 0.01 1 620 . 86 GLU HB2 H 2.05 0.01 2 621 . 86 GLU HB3 H 1.77 0.01 2 622 . 86 GLU HG2 H 1.90 0.01 2 623 . 87 ARG H H 8.97 0.01 1 624 . 87 ARG N N 129.47 0.01 1 625 . 87 ARG CA C 51.98 0.01 1 626 . 87 ARG HA H 4.72 0.01 1 627 . 87 ARG C C 172.22 0.01 1 628 . 87 ARG HB2 H 1.84 0.01 2 629 . 87 ARG HG2 H 1.54 0.01 2 630 . 87 ARG HG3 H 1.48 0.01 2 631 . 87 ARG HD2 H 3.21 0.01 2 632 . 88 LEU H H 8.42 0.01 1 633 . 88 LEU N N 125.80 0.01 1 634 . 88 LEU CA C 52.38 0.01 1 635 . 88 LEU HA H 4.87 0.01 1 636 . 88 LEU C C 174.56 0.01 1 637 . 88 LEU HB2 H 1.74 0.01 2 638 . 88 LEU HB3 H 1.50 0.01 2 639 . 88 LEU HD1 H 0.88 0.01 2 640 . 88 LEU HG H 1.64 0.01 1 641 . 89 GLU H H 9.21 0.01 1 642 . 89 GLU N N 125.44 0.01 1 643 . 89 GLU CA C 52.13 0.01 1 644 . 89 GLU HB2 H 2.26 0.01 2 645 . 89 GLU HB3 H 1.99 0.01 2 646 . 89 GLU HG2 H 2.35 0.01 2 647 . 90 GLU H H 8.87 0.01 1 648 . 90 GLU N N 119.82 0.01 1 649 . 90 GLU HA H 4.11 0.01 1 650 . 90 GLU HB2 H 2.13 0.01 2 651 . 90 GLU HB3 H 2.06 0.01 2 652 . 90 GLU HG2 H 2.36 0.01 2 653 . 91 ASN H H 7.70 0.01 1 654 . 91 ASN N N 111.78 0.01 1 655 . 91 ASN HA H 4.33 0.01 1 656 . 91 ASN C C 172.17 0.01 1 657 . 91 ASN HB2 H 3.08 0.01 2 658 . 91 ASN HB3 H 2.97 0.01 2 659 . 92 HIS H H 8.13 0.01 1 660 . 92 HIS N N 108.74 0.01 1 661 . 92 HIS CA C 55.68 0.01 1 662 . 92 HIS HA H 4.24 0.01 1 663 . 92 HIS C C 171.32 0.01 1 664 . 92 HIS HB2 H 3.44 0.01 2 665 . 92 HIS HB3 H 3.27 0.01 2 666 . 92 HIS HD2 H 7.01 0.01 1 667 . 92 HIS HE1 H 8.53 0.01 1 668 . 93 TYR H H 7.67 0.01 1 669 . 93 TYR N N 117.45 0.01 1 670 . 93 TYR CA C 56.06 0.01 1 671 . 93 TYR HA H 4.84 0.01 1 672 . 93 TYR C C 171.96 0.01 1 673 . 93 TYR HB2 H 2.95 0.01 2 674 . 93 TYR HD1 H 7.07 0.01 1 675 . 93 TYR HD2 H 7.07 0.01 1 676 . 93 TYR HE1 H 6.84 0.01 1 677 . 93 TYR HE2 H 6.84 0.01 1 678 . 94 ASN H H 9.95 0.01 1 679 . 94 ASN N N 118.38 0.01 1 680 . 94 ASN CA C 49.86 0.01 1 681 . 94 ASN HA H 5.84 0.01 1 682 . 94 ASN C C 172.50 0.01 1 683 . 94 ASN HB2 H 2.65 0.01 1 684 . 94 ASN HB3 H 2.46 0.01 1 685 . 94 ASN ND2 N 107.01 0.01 1 686 . 94 ASN HD21 H 6.87 0.01 2 687 . 94 ASN HD22 H 6.65 0.01 2 688 . 95 THR H H 8.49 0.01 1 689 . 95 THR N N 108.09 0.01 1 690 . 95 THR CA C 57.49 0.01 1 691 . 95 THR HA H 5.11 0.01 1 692 . 95 THR C C 170.55 0.01 1 693 . 95 THR HB H 4.57 0.01 1 694 . 95 THR HG2 H 1.31 0.01 1 695 . 96 TYR H H 10.43 0.01 1 696 . 96 TYR N N 118.82 0.01 1 697 . 96 TYR CA C 54.00 0.01 1 698 . 96 TYR HA H 5.46 0.01 1 699 . 96 TYR C C 172.38 0.01 1 700 . 96 TYR HB2 H 2.48 0.01 2 701 . 96 TYR HD1 H 6.67 0.01 1 702 . 96 TYR HD2 H 6.67 0.01 1 703 . 96 TYR HE1 H 6.53 0.01 1 704 . 96 TYR HE2 H 6.53 0.01 1 705 . 97 ILE H H 8.84 0.01 1 706 . 97 ILE N N 122.49 0.01 1 707 . 97 ILE CA C 57.02 0.01 1 708 . 97 ILE HA H 4.60 0.01 1 709 . 97 ILE C C 172.98 0.01 1 710 . 97 ILE HB H 1.50 0.01 1 711 . 97 ILE HG2 H 0.66 0.01 1 712 . 97 ILE HG12 H 1.29 0.01 1 713 . 97 ILE HG13 H 0.02 0.01 1 714 . 97 ILE HD1 H 0.56 0.01 1 715 . 98 SER H H 8.29 0.01 1 716 . 98 SER N N 119.90 0.01 1 717 . 98 SER CA C 56.31 0.01 1 718 . 98 SER HA H 4.02 0.01 1 719 . 98 SER C C 172.68 0.01 1 720 . 98 SER HB2 H 3.82 0.01 2 721 . 99 LYS H H 8.11 0.01 1 722 . 99 LYS N N 129.76 0.01 1 723 . 99 LYS CA C 58.32 0.01 1 724 . 99 LYS HA H 3.77 0.01 1 725 . 99 LYS C C 177.03 0.01 1 726 . 99 LYS HB2 H 1.74 0.01 2 727 . 99 LYS HG2 H 1.19 0.01 2 728 . 99 LYS HD2 H 1.36 0.01 2 729 . 99 LYS HE2 H 2.82 0.01 2 730 . 100 LYS H H 8.73 0.01 1 731 . 100 LYS N N 120.40 0.01 1 732 . 100 LYS CA C 56.21 0.01 1 733 . 100 LYS C C 174.93 0.01 1 734 . 100 LYS HB2 H 1.31 0.01 2 735 . 100 LYS HG2 H 0.93 0.01 2 736 . 100 LYS HG3 H 0.42 0.01 2 737 . 100 LYS HD2 H 1.44 0.01 2 738 . 100 LYS HE2 H 2.92 0.01 2 739 . 100 LYS HE3 H 2.81 0.01 2 740 . 101 HIS H H 7.42 0.01 1 741 . 101 HIS N N 115.29 0.01 1 742 . 101 HIS CA C 51.63 0.01 1 743 . 101 HIS HA H 4.55 0.01 1 744 . 101 HIS C C 174.42 0.01 1 745 . 101 HIS HB2 H 2.52 0.01 2 746 . 101 HIS HE1 H 6.98 0.01 1 747 . 102 ALA H H 7.23 0.01 1 748 . 102 ALA N N 125.08 0.01 1 749 . 102 ALA CA C 53.94 0.01 1 750 . 102 ALA HA H 3.80 0.01 1 751 . 102 ALA C C 178.79 0.01 1 752 . 102 ALA HB H 1.45 0.01 1 753 . 103 GLU H H 8.93 0.01 1 754 . 103 GLU N N 117.46 0.01 1 755 . 103 GLU CA C 56.06 0.01 1 756 . 103 GLU HA H 4.06 0.01 1 757 . 103 GLU C C 174.81 0.01 1 758 . 103 GLU HB2 H 1.95 0.01 1 759 . 103 GLU HG2 H 2.29 0.01 2 760 . 103 GLU HG3 H 2.17 0.01 2 761 . 104 LYS H H 7.36 0.01 1 762 . 104 LYS N N 116.23 0.01 1 763 . 104 LYS CA C 52.99 0.01 1 764 . 104 LYS HA H 4.20 0.01 1 765 . 104 LYS C C 173.44 0.01 1 766 . 104 LYS HB2 H 1.12 0.01 2 767 . 104 LYS HB3 H 0.69 0.01 2 768 . 104 LYS HG2 H 0.90 0.01 2 769 . 104 LYS HD2 H 1.27 0.01 2 770 . 104 LYS HE2 H 2.52 0.01 2 771 . 104 LYS HE3 H 2.40 0.01 2 772 . 105 ASN H H 7.97 0.01 1 773 . 105 ASN N N 112.91 0.01 1 774 . 105 ASN CA C 52.13 0.01 1 775 . 105 ASN HA H 3.76 0.01 1 776 . 105 ASN C C 170.56 0.01 1 777 . 105 ASN HB2 H 3.01 0.01 2 778 . 105 ASN HB3 H 2.88 0.01 2 779 . 105 ASN ND2 N 112.91 0.01 1 780 . 105 ASN HD21 H 7.45 0.01 2 781 . 105 ASN HD22 H 6.74 0.01 2 782 . 106 TRP H H 6.36 0.01 1 783 . 106 TRP N N 115.72 0.01 1 784 . 106 TRP CA C 52.89 0.01 1 785 . 106 TRP HA H 4.83 0.01 1 786 . 106 TRP C C 171.48 0.01 1 787 . 106 TRP HB2 H 3.15 0.01 1 788 . 106 TRP HB3 H 2.93 0.01 1 789 . 106 TRP HD1 H 6.85 0.01 1 790 . 106 TRP HE1 H 10.39 0.01 1 791 . 106 TRP HE3 H 7.36 0.01 1 792 . 106 TRP HZ2 H 7.40 0.01 1 793 . 106 TRP HZ3 H 6.19 0.01 1 794 . 106 TRP HH2 H 7.07 0.01 1 795 . 107 PHE H H 8.03 0.01 1 796 . 107 PHE N N 123.50 0.01 1 797 . 107 PHE CA C 55.50 0.01 1 798 . 107 PHE HA H 5.35 0.01 1 799 . 107 PHE C C 175.05 0.01 1 800 . 107 PHE HB2 H 3.43 0.01 2 801 . 107 PHE HB3 H 2.70 0.01 2 802 . 107 PHE HD1 H 7.47 0.01 1 803 . 107 PHE HD2 H 7.47 0.01 1 804 . 107 PHE HE1 H 7.22 0.01 1 805 . 107 PHE HE2 H 7.22 0.01 1 806 . 107 PHE HZ H 6.97 0.01 1 807 . 108 VAL H H 8.63 0.01 1 808 . 108 VAL N N 119.97 0.01 1 809 . 108 VAL CA C 61.04 0.01 1 810 . 108 VAL HA H 3.90 0.01 1 811 . 108 VAL C C 174.19 0.01 1 812 . 108 VAL HB H 2.06 0.01 1 813 . 108 VAL HG1 H 0.49 0.01 2 814 . 109 GLY H H 9.16 0.01 1 815 . 109 GLY N N 114.71 0.01 1 816 . 109 GLY CA C 43.63 0.01 1 817 . 109 GLY HA2 H 5.25 0.01 2 818 . 109 GLY HA3 H 3.19 0.01 2 819 . 109 GLY C C 169.18 0.01 1 820 . 110 LEU H H 8.19 0.01 1 821 . 110 LEU CA C 51.03 0.01 1 822 . 110 LEU HA H 5.01 0.01 1 823 . 110 LEU C C 174.17 0.01 1 824 . 110 LEU HB2 H 2.26 0.01 2 825 . 110 LEU HD1 H 0.77 0.01 2 826 . 110 LEU HD2 H 0.63 0.01 2 827 . 110 LEU HG H 1.60 0.01 1 828 . 111 LYS H H 8.90 0.01 1 829 . 111 LYS N N 117.74 0.01 1 830 . 111 LYS CA C 53.99 0.01 1 831 . 111 LYS HA H 4.26 0.01 1 832 . 111 LYS HB2 H 1.76 0.01 2 833 . 111 LYS HD2 H 1.71 0.01 2 834 . 111 LYS HD3 H 1.47 0.01 2 835 . 111 LYS HE2 H 3.07 0.01 2 836 . 112 LYS H H 8.37 0.01 1 837 . 112 LYS HA H 3.61 0.01 1 838 . 112 LYS HG2 H 1.53 0.01 2 839 . 112 LYS HE2 H 3.04 0.01 2 840 . 113 ASN H H 7.54 0.01 1 841 . 113 ASN N N 113.00 0.01 1 842 . 113 ASN HA H 4.66 0.01 1 843 . 113 ASN C C 174.56 0.01 1 844 . 113 ASN HB2 H 3.31 0.01 2 845 . 113 ASN HB3 H 2.80 0.01 2 846 . 114 GLY H H 7.82 0.01 1 847 . 114 GLY N N 109.89 0.01 1 848 . 114 GLY CA C 41.87 0.01 1 849 . 114 GLY HA2 H 2.08 0.01 2 850 . 115 SER H H 7.52 0.01 1 851 . 115 SER HA H 4.70 0.01 1 852 . 115 SER HB2 H 3.93 0.01 2 853 . 115 SER HB3 H 3.67 0.01 2 854 . 116 CYS H H 9.26 0.01 1 855 . 116 CYS N N 119.46 0.01 1 856 . 116 CYS CA C 57.87 0.01 1 857 . 116 CYS HA H 4.28 0.01 1 858 . 116 CYS C C 173.03 0.01 1 859 . 116 CYS HB2 H 3.12 0.01 2 860 . 116 CYS HB3 H 2.86 0.01 2 861 . 117 LYS H H 8.33 0.01 1 862 . 117 LYS N N 130.56 0.01 1 863 . 117 LYS HA H 4.30 0.01 1 864 . 117 LYS C C 171.11 0.01 1 865 . 117 LYS HB2 H 1.50 0.01 2 866 . 117 LYS HG2 H 1.13 0.01 2 867 . 117 LYS HD2 H 1.26 0.01 2 868 . 118 ARG H H 8.59 0.01 1 869 . 118 ARG N N 124.66 0.01 1 870 . 118 ARG CA C 54.49 0.01 1 871 . 118 ARG HA H 4.13 0.01 1 872 . 118 ARG C C 175.05 0.01 1 873 . 118 ARG HB2 H 1.55 0.01 2 874 . 118 ARG HD2 H 3.15 0.01 2 875 . 119 GLY H H 9.39 0.01 1 876 . 119 GLY N N 105.50 0.01 1 877 . 119 GLY CA C 46.01 0.01 1 878 . 119 GLY HA2 H 3.89 0.01 1 879 . 119 GLY HA3 H 3.13 0.01 1 880 . 120 PRO CA C 62.70 0.01 1 881 . 120 PRO HA H 4.35 0.01 1 882 . 120 PRO C C 174.57 0.01 1 883 . 120 PRO HB2 H 2.40 0.01 1 884 . 120 PRO HB3 H 1.90 0.01 1 885 . 120 PRO HG2 H 1.68 0.01 2 886 . 120 PRO HG3 H 1.52 0.01 2 887 . 120 PRO HD2 H 4.33 0.01 2 888 . 121 ARG H H 8.29 0.01 1 889 . 121 ARG N N 115.15 0.01 1 890 . 121 ARG CA C 52.03 0.01 1 891 . 121 ARG HA H 4.50 0.01 1 892 . 121 ARG C C 175.51 0.01 1 893 . 121 ARG HB2 H 2.05 0.01 2 894 . 121 ARG HB3 H 1.90 0.01 2 895 . 121 ARG HD2 H 3.25 0.01 2 896 . 121 ARG HD3 H 3.13 0.01 2 897 . 122 THR H H 7.85 0.01 1 898 . 122 THR N N 111.69 0.01 1 899 . 122 THR CA C 59.28 0.01 1 900 . 122 THR HA H 4.90 0.01 1 901 . 122 THR C C 171.80 0.01 1 902 . 122 THR HB H 4.06 0.01 1 903 . 122 THR HG1 H 6.32 0.01 1 904 . 122 THR HG2 H 1.13 0.01 1 905 . 123 HIS H H 6.62 0.01 1 906 . 123 HIS N N 112.42 0.01 1 907 . 123 HIS CA C 53.88 0.01 1 908 . 123 HIS HA H 4.90 0.01 1 909 . 123 HIS C C 170.51 0.01 1 910 . 123 HIS HB2 H 3.20 0.01 2 911 . 124 TYR H H 9.04 0.01 1 912 . 124 TYR N N 123.57 0.01 1 913 . 124 TYR CA C 58.55 0.01 1 914 . 124 TYR HA H 3.88 0.01 1 915 . 124 TYR C C 174.31 0.01 1 916 . 124 TYR HB2 H 3.10 0.01 2 917 . 124 TYR HB3 H 2.92 0.01 2 918 . 124 TYR HD1 H 7.09 0.01 1 919 . 124 TYR HD2 H 7.09 0.01 1 920 . 124 TYR HE1 H 6.90 0.01 1 921 . 124 TYR HE2 H 6.90 0.01 1 922 . 125 GLY H H 8.00 0.01 1 923 . 125 GLY N N 116.23 0.01 1 924 . 125 GLY CA C 42.55 0.01 1 925 . 125 GLY HA2 H 3.32 0.01 2 926 . 125 GLY C C 172.32 0.01 1 927 . 126 GLN H H 7.06 0.01 1 928 . 126 GLN N N 117.59 0.01 1 929 . 126 GLN CA C 52.84 0.01 1 930 . 126 GLN HA H 4.23 0.01 1 931 . 126 GLN HB2 H 1.95 0.01 2 932 . 126 GLN HG2 H 2.38 0.01 2 933 . 127 LYS HA H 3.81 0.01 1 934 . 127 LYS HB2 H 1.38 0.01 2 935 . 127 LYS HD2 H 1.59 0.01 2 936 . 127 LYS HE2 H 2.93 0.01 2 937 . 128 ALA H H 7.60 0.01 1 938 . 128 ALA N N 116.23 0.01 1 939 . 128 ALA CA C 51.65 0.01 1 940 . 128 ALA HA H 3.92 0.01 1 941 . 128 ALA C C 172.87 0.01 1 942 . 128 ALA HB H 1.22 0.01 1 943 . 129 ILE H H 5.83 0.01 1 944 . 129 ILE N N 100.25 0.01 1 945 . 129 ILE CA C 57.11 0.01 1 946 . 129 ILE HA H 5.19 0.01 1 947 . 129 ILE C C 172.85 0.01 1 948 . 129 ILE HB H 2.26 0.01 1 949 . 129 ILE HG2 H 0.60 0.01 1 950 . 129 ILE HG12 H 0.98 0.01 1 951 . 129 ILE HG13 H 0.85 0.01 1 952 . 129 ILE HD1 H -0.04 0.01 1 953 . 130 LEU H H 6.81 0.01 1 954 . 130 LEU N N 121.55 0.01 1 955 . 130 LEU CA C 51.61 0.01 1 956 . 130 LEU HA H 4.58 0.01 1 957 . 130 LEU C C 173.36 0.01 1 958 . 130 LEU HB2 H 1.53 0.01 2 959 . 130 LEU HD1 H 0.44 0.01 1 960 . 131 PHE H H 9.33 0.01 1 961 . 131 PHE N N 121.62 0.01 1 962 . 131 PHE CA C 54.53 0.01 1 963 . 131 PHE HA H 5.62 0.01 1 964 . 131 PHE C C 172.64 0.01 1 965 . 131 PHE HB2 H 3.16 0.01 1 966 . 131 PHE HB3 H 2.77 0.01 1 967 . 131 PHE HD1 H 7.21 0.01 1 968 . 131 PHE HD2 H 7.21 0.01 1 969 . 131 PHE HE1 H 7.33 0.01 1 970 . 131 PHE HE2 H 7.33 0.01 1 971 . 131 PHE HZ H 6.91 0.01 1 972 . 132 LEU H H 10.09 0.01 1 973 . 132 LEU N N 125.73 0.01 1 974 . 132 LEU CA C 48.64 0.01 1 975 . 132 LEU HA H 5.25 0.01 1 976 . 132 LEU HB2 H 1.96 0.01 2 977 . 132 LEU HB3 H 1.39 0.01 2 978 . 132 LEU HD1 H 0.76 0.01 2 979 . 132 LEU HD2 H 0.73 0.01 2 980 . 132 LEU HG H 1.51 0.01 1 981 . 133 PRO CA C 59.35 0.01 1 982 . 133 PRO HA H 5.58 0.01 1 983 . 133 PRO HB2 H 2.05 0.01 2 984 . 133 PRO HG2 H 2.39 0.01 2 985 . 133 PRO HD2 H 4.25 0.01 2 986 . 133 PRO HD3 H 3.94 0.01 2 987 . 134 LEU H H 9.78 0.01 1 988 . 134 LEU N N 128.82 0.01 1 989 . 134 LEU CA C 49.35 0.01 1 990 . 134 LEU HA H 5.03 0.01 1 991 . 134 LEU HB2 H 1.73 0.01 2 992 . 134 LEU HD1 H 0.91 0.01 2 993 . 134 LEU HG H 1.85 0.01 1 994 . 135 PRO CA C 60.22 0.01 1 995 . 135 PRO HA H 4.72 0.01 1 996 . 135 PRO C C 174.41 0.01 1 997 . 135 PRO HB2 H 2.35 0.01 2 998 . 135 PRO HG2 H 2.05 0.01 2 999 . 135 PRO HD2 H 3.86 0.01 2 1000 . 135 PRO HD3 H 3.68 0.01 2 1001 . 136 VAL H H 8.12 0.01 1 1002 . 136 VAL N N 118.10 0.01 1 1003 . 136 VAL CA C 61.76 0.01 1 1004 . 136 VAL HA H 3.77 0.01 1 1005 . 136 VAL C C 174.13 0.01 1 1006 . 136 VAL HB H 1.97 0.01 1 1007 . 136 VAL HG1 H 0.85 0.01 2 1008 . 136 VAL HG2 H 0.83 0.01 2 1009 . 137 SER H H 7.96 0.01 1 1010 . 137 SER N N 115.43 0.01 1 1011 . 137 SER CA C 54.98 0.01 1 1012 . 137 SER HA H 4.56 0.01 1 1013 . 137 SER C C 173.55 0.01 1 1014 . 137 SER HB2 H 3.87 0.01 2 1015 . 137 SER HB3 H 3.77 0.01 2 1016 . 138 SER H H 8.56 0.01 1 1017 . 138 SER N N 117.88 0.01 1 1018 . 138 SER CA C 55.99 0.01 1 1019 . 138 SER HA H 4.48 0.01 1 1020 . 138 SER C C 171.01 0.01 1 1021 . 138 SER HB2 H 3.88 0.01 2 1022 . 138 SER HB3 H 3.84 0.01 2 1023 . 139 ASP H H 8.04 0.01 1 1024 . 139 ASP N N 127.25 0.01 1 1025 . 139 ASP CA C 53.57 0.01 1 1026 . 139 ASP HA H 4.40 0.01 1 1027 . 139 ASP HB2 H 2.68 0.01 2 1028 . 139 ASP HB3 H 2.54 0.01 2 stop_ save_