data_5199 #Corrected using PDB structure: 1KG1A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 10 D HA 5.08 4.23 # 11 G HA 3.84 4.81 # 30 G HA 3.35 2.47 # 33 C HA 6.03 5.25 # 47 G HA 3.93 4.77 # 51 F HA 4.24 5.32 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 13 L N 119.64 129.84 # 36 K N 126.24 115.99 # 47 G N 109.84 122.45 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.09 N/A N/A N/A -1.46 -0.04 # #bmr5199.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5199.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.46 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 N/A N/A N/A +/-0.60 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.677 N/A N/A N/A 0.711 0.580 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.181 N/A N/A N/A 2.238 0.347 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H and 15N resonances of the elicitor protein NIP1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "van't Slot" Klaas A.E. . 2 "van den Burg" Harrold A. . 3 Kloks Cathelijne P.A.M. . 4 Hilbers Cornelis W. . 5 Knogge Wolfgang . . 6 Papavoine Christina H.M. . stop_ _BMRB_accession_number 5199 _BMRB_flat_file_name bmr5199.str _Entry_type new _Submission_date 2001-11-02 _Accession_date 2001-11-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 325 '15N chemical shifts' 65 'coupling constants' 35 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of the fungal plant disease resistance-triggering protein NIP1 shows a novel b sheet fold ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "van't Slot" Klaas A.E. . 2 "van den Burg" Harrold A. . 3 Kloks Cathelijne P.A.M. . 4 Hilbers Cornelis W. . 5 Knogge Wolfgang . . 6 Papavoine Christina H.M. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "elicitor" "Rhynchosporium secalis" stop_ save_ ################################## # Molecular system description # ################################## save_system_NIP1 _Saveframe_category molecular_system _Mol_system_name "necrosis inducing protein" _Abbreviation_common NIP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NIP1 $NIP1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function "Elicitor of plant defense responses" "H+ ATPase stimulator" stop_ save_ ######################## # Monomeric polymers # ######################## save_NIP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Necrosis Inducing Protein 1" _Name_variant . _Abbreviation_common NIP1 _Molecular_mass 6434 _Mol_thiol_state 'not reported' _Details "S23 and G45 are essential for the elicitor function" ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; DRCRYTLCCDGALKAVSACL HESESCLVPGDCCRGKSRLT LCSYGEGGNGFQCPTGYRQC ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ARG 3 CYS 4 ARG 5 TYR 6 THR 7 LEU 8 CYS 9 CYS 10 ASP 11 GLY 12 ALA 13 LEU 14 LYS 15 ALA 16 VAL 17 SER 18 ALA 19 CYS 20 LEU 21 HIS 22 GLU 23 SER 24 GLU 25 SER 26 CYS 27 LEU 28 VAL 29 PRO 30 GLY 31 ASP 32 CYS 33 CYS 34 ARG 35 GLY 36 LYS 37 SER 38 ARG 39 LEU 40 THR 41 LEU 42 CYS 43 SER 44 TYR 45 GLY 46 GLU 47 GLY 48 GLY 49 ASN 50 GLY 51 PHE 52 GLN 53 CYS 54 PRO 55 THR 56 GLY 57 TYR 58 ARG 59 GLN 60 CYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1KG1 "A Chain A, Nmr Structure Of The Nip1Elicitor Protein From Rhynchosporium Secalis" 100.00 60 100 100 10e-33 GenBank AAA86496.1 NIP1 73.17 82 100 100 10e-33 PIR S58530 "elicitor NIP1 precursor - Rhynchosporiumsecalis" 73.17 82 100 100 10e-33 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide NIP1 3 CYS SG NIP1 19 CYS SG single disulfide NIP1 8 CYS SG NIP1 26 CYS SG single disulfide NIP1 9 CYS SG NIP1 42 CYS SG single disulfide NIP1 32 CYS SG NIP1 53 CYS SG single disulfide NIP1 33 CYS SG NIP1 60 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NIP1 "barley leaf scald fungus" 38038 Eukaryota Fungi Rhynchosporium secalis 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 $NIP1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIP1 2.0 mM "[U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe save_ save_XEASY _Saveframe_category software _Name XEASY save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H-1H COSY 2D 1H-1H NOESY 2D 1H-1H CLEAN-TOCSY 2D 1H-15N HSQC 2D HMQCJ 3D 1H-1H-15N NOESY 3D 1H-15N-15N NOESY 3D 1H-1H-15N TOCSY 3D HNHA 3D HNHB ; save_ ####################### # Sample conditions # ####################### save_conditions1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_nip1.cs _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample-1 stop_ _Sample_conditions_label $conditions1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name NIP1 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ASP HA H 4.25 0.02 1 2 1 ASP HB2 H 2.84 0.02 2 3 1 ASP HB3 H 2.88 0.02 2 4 2 ARG N N 120.24 0.08 1 5 2 ARG H H 8.62 0.02 1 6 2 ARG HA H 4.32 0.02 1 7 2 ARG HB2 H 1.70 0.02 2 8 2 ARG HB3 H 1.78 0.02 2 9 2 ARG HG2 H 1.58 0.02 1 10 2 ARG HG3 H 1.58 0.02 1 11 2 ARG HD2 H 3.15 0.02 1 12 2 ARG HD3 H 3.15 0.02 1 13 2 ARG NE N 85.20 0.08 1 14 2 ARG HE H 7.10 0.02 1 15 3 CYS N N 118.04 0.08 1 16 3 CYS H H 8.26 0.02 1 17 3 CYS HA H 4.22 0.02 1 18 3 CYS HB2 H 1.99 0.02 2 19 3 CYS HB3 H 2.44 0.02 2 20 4 ARG N N 121.84 0.08 1 21 4 ARG H H 8.52 0.02 1 22 4 ARG HA H 4.46 0.02 1 23 4 ARG HB2 H 1.64 0.02 1 24 4 ARG HB3 H 1.64 0.02 1 25 4 ARG HG2 H 1.62 0.02 2 26 4 ARG HG3 H 1.45 0.02 2 27 4 ARG HD2 H 3.11 0.02 1 28 4 ARG HD3 H 3.11 0.02 1 29 4 ARG NE N 85.10 0.08 1 30 4 ARG HE H 7.15 0.02 1 31 5 TYR N N 126.44 0.08 1 32 5 TYR H H 8.69 0.02 1 33 5 TYR HA H 4.74 0.02 1 34 5 TYR HB2 H 2.76 0.02 1 35 5 TYR HB3 H 2.76 0.02 1 36 5 TYR HD1 H 6.71 0.02 1 37 5 TYR HD2 H 6.71 0.02 1 38 5 TYR HE1 H 6.92 0.02 1 39 5 TYR HE2 H 6.92 0.02 1 40 6 THR N N 120.74 0.08 1 41 6 THR H H 8.86 0.02 1 42 6 THR HA H 4.41 0.02 1 43 6 THR HB H 3.78 0.02 1 44 6 THR HG2 H 1.08 0.02 1 45 7 LEU N N 123.94 0.08 1 46 7 LEU H H 7.97 0.02 1 47 7 LEU HA H 4.81 0.02 1 48 7 LEU HB2 H 1.58 0.02 1 49 7 LEU HB3 H 1.04 0.02 1 50 7 LEU HG H 1.49 0.02 1 51 7 LEU HD1 H 0.64 0.02 2 52 7 LEU HD2 H 0.76 0.02 2 53 8 CYS N N 118.34 0.08 1 54 8 CYS H H 8.89 0.02 1 55 8 CYS HA H 5.16 0.02 1 56 8 CYS HB2 H 2.41 0.02 1 57 8 CYS HB3 H 3.04 0.02 1 58 9 CYS N N 120.64 0.08 1 59 9 CYS H H 9.37 0.02 1 60 9 CYS HA H 4.88 0.02 1 61 9 CYS HB2 H 2.75 0.02 1 62 9 CYS HB3 H 3.28 0.02 1 63 10 ASP N N 124.34 0.08 1 64 10 ASP H H 9.07 0.02 1 65 10 ASP HA H 4.99 0.02 1 66 10 ASP HB2 H 2.81 0.02 2 67 10 ASP HB3 H 2.97 0.02 2 68 11 GLY N N 108.04 0.08 1 69 11 GLY H H 8.53 0.02 1 70 11 GLY HA2 H 3.20 0.02 2 71 11 GLY HA3 H 4.31 0.02 2 72 12 ALA N N 121.84 0.08 1 73 12 ALA H H 7.72 0.02 1 74 12 ALA HA H 4.65 0.02 1 75 12 ALA HB H 1.49 0.02 1 76 13 LEU N N 119.64 0.08 1 77 13 LEU H H 8.40 0.02 1 78 13 LEU HA H 4.02 0.02 1 79 13 LEU HB2 H 1.60 0.02 2 80 13 LEU HB3 H 1.69 0.02 2 81 13 LEU HG H 1.58 0.02 1 82 13 LEU HD1 H 0.82 0.02 2 83 13 LEU HD2 H 0.91 0.02 2 84 14 LYS N N 114.24 0.08 1 85 14 LYS H H 7.28 0.02 1 86 14 LYS HA H 4.50 0.02 1 87 14 LYS HB2 H 1.62 0.02 1 88 14 LYS HB3 H 1.62 0.02 1 89 14 LYS HG2 H 1.39 0.02 1 90 14 LYS HG3 H 1.39 0.02 1 91 14 LYS HD2 H 1.64 0.02 2 92 14 LYS HD3 H 1.71 0.02 2 93 14 LYS HE2 H 2.96 0.02 2 94 14 LYS HE3 H 3.15 0.02 2 95 15 ALA N N 126.64 0.08 1 96 15 ALA H H 8.55 0.02 1 97 15 ALA HA H 4.42 0.02 1 98 15 ALA HB H 1.11 0.02 1 99 16 VAL N N 116.14 0.08 1 100 16 VAL H H 8.94 0.02 1 101 16 VAL HA H 4.43 0.02 1 102 16 VAL HB H 2.02 0.02 1 103 16 VAL HG1 H 0.80 0.02 2 104 16 VAL HG2 H 0.86 0.02 2 105 17 SER N N 117.34 0.08 1 106 17 SER H H 8.42 0.02 1 107 17 SER HA H 4.64 0.02 1 108 17 SER HB2 H 3.59 0.02 2 109 17 SER HB3 H 3.67 0.02 2 110 18 ALA N N 129.54 0.08 1 111 18 ALA H H 8.93 0.02 1 112 18 ALA HA H 4.51 0.02 1 113 18 ALA HB H 1.16 0.02 1 114 19 CYS N N 120.84 0.08 1 115 19 CYS H H 8.56 0.02 1 116 19 CYS HA H 4.13 0.02 1 117 19 CYS HB2 H 2.42 0.02 1 118 19 CYS HB3 H 3.10 0.02 1 119 20 LEU N N 126.44 0.08 1 120 20 LEU H H 8.20 0.02 1 121 20 LEU HA H 4.42 0.02 1 122 20 LEU HB2 H 1.37 0.02 2 123 20 LEU HB3 H 1.64 0.02 2 124 20 LEU HG H 1.35 0.02 1 125 20 LEU HD1 H 0.59 0.02 2 126 20 LEU HD2 H 0.72 0.02 2 127 21 HIS N N 118.74 0.08 1 128 21 HIS H H 8.20 0.02 1 129 21 HIS HA H 4.74 0.02 1 130 21 HIS HB2 H 2.96 0.02 1 131 21 HIS HB3 H 3.38 0.02 1 132 21 HIS HD1 H 7.28 0.02 1 133 22 GLU N N 119.84 0.08 1 134 22 GLU H H 8.96 0.02 1 135 22 GLU HA H 4.02 0.02 1 136 22 GLU HB2 H 2.07 0.02 1 137 22 GLU HB3 H 2.07 0.02 1 138 22 GLU HG2 H 2.50 0.02 1 139 22 GLU HG3 H 2.50 0.02 1 140 23 SER N N 114.14 0.08 1 141 23 SER H H 8.43 0.02 1 142 23 SER HA H 4.25 0.02 1 143 23 SER HB2 H 3.90 0.02 2 144 23 SER HB3 H 4.02 0.02 2 145 24 GLU N N 120.34 0.08 1 146 24 GLU H H 7.80 0.02 1 147 24 GLU HA H 4.39 0.02 1 148 24 GLU HB2 H 1.97 0.02 2 149 24 GLU HB3 H 2.07 0.02 2 150 24 GLU HG2 H 2.48 0.02 1 151 24 GLU HG3 H 2.48 0.02 1 152 25 SER N N 115.64 0.08 1 153 25 SER H H 8.42 0.02 1 154 25 SER HA H 4.57 0.02 1 155 25 SER HB2 H 3.73 0.02 1 156 25 SER HB3 H 3.73 0.02 1 157 26 CYS N N 116.04 0.08 1 158 26 CYS H H 8.26 0.02 1 159 26 CYS HA H 4.81 0.02 1 160 26 CYS HB2 H 2.89 0.02 2 161 26 CYS HB3 H 3.45 0.02 2 162 27 LEU N N 123.44 0.08 1 163 27 LEU H H 8.59 0.02 1 164 27 LEU HA H 4.38 0.02 1 165 27 LEU HB2 H 1.45 0.02 2 166 27 LEU HB3 H 1.74 0.02 2 167 27 LEU HG H 1.26 0.02 1 168 27 LEU HD1 H 0.69 0.02 2 169 27 LEU HD2 H 0.74 0.02 2 170 28 VAL N N 123.84 0.08 1 171 28 VAL H H 7.92 0.02 1 172 28 VAL HA H 4.63 0.02 1 173 28 VAL HB H 2.14 0.02 1 174 28 VAL HG1 H 0.94 0.02 2 175 28 VAL HG2 H 1.07 0.02 2 176 29 PRO HA H 4.53 0.02 1 177 29 PRO HB2 H 1.77 0.02 2 178 29 PRO HB3 H 1.91 0.02 2 179 29 PRO HG2 H 1.49 0.02 2 180 29 PRO HG3 H 1.68 0.02 2 181 29 PRO HD2 H 3.40 0.02 2 182 29 PRO HD3 H 3.63 0.02 2 183 30 GLY N N 106.74 0.08 1 184 30 GLY H H 8.17 0.02 1 185 30 GLY HA2 H 2.50 0.02 2 186 30 GLY HA3 H 4.02 0.02 2 187 31 ASP N N 116.14 0.08 1 188 31 ASP H H 8.18 0.02 1 189 31 ASP HA H 5.78 0.02 1 190 31 ASP HB2 H 2.73 0.02 1 191 31 ASP HB3 H 2.42 0.02 1 192 32 CYS N N 119.04 0.08 1 193 32 CYS H H 9.06 0.02 1 194 32 CYS HA H 5.42 0.02 1 195 32 CYS HB2 H 2.44 0.02 1 196 32 CYS HB3 H 2.83 0.02 1 197 33 CYS N N 120.74 0.08 1 198 33 CYS H H 10.06 0.02 1 199 33 CYS HA H 5.94 0.02 1 200 33 CYS HB2 H 2.91 0.02 2 201 33 CYS HB3 H 3.00 0.02 2 202 34 ARG N N 122.34 0.08 1 203 34 ARG H H 8.20 0.02 1 204 34 ARG HA H 4.09 0.02 1 205 34 ARG HB2 H 0.37 0.02 1 206 34 ARG HB3 H 0.77 0.02 1 207 34 ARG HG2 H 0.93 0.02 2 208 34 ARG HG3 H 1.25 0.02 2 209 34 ARG HD2 H 2.40 0.02 2 210 34 ARG HD3 H 2.53 0.02 2 211 34 ARG NE N 85.40 0.08 1 212 34 ARG HE H 6.77 0.02 1 213 35 GLY N N 118.84 0.08 1 214 35 GLY H H 9.14 0.02 1 215 35 GLY HA2 H 3.60 0.02 2 216 35 GLY HA3 H 3.87 0.02 2 217 36 LYS N N 126.24 0.08 1 218 36 LYS H H 8.94 0.02 1 219 36 LYS HA H 4.24 0.02 1 220 36 LYS HB2 H 1.65 0.02 2 221 36 LYS HB3 H 1.94 0.02 2 222 36 LYS HG2 H 1.36 0.02 2 223 36 LYS HG3 H 1.96 0.02 2 224 36 LYS HD2 H 1.59 0.02 1 225 36 LYS HD3 H 1.59 0.02 1 226 36 LYS HE2 H 2.92 0.02 1 227 36 LYS HE3 H 2.92 0.02 1 228 37 SER N N 115.34 0.08 1 229 37 SER H H 8.19 0.02 1 230 37 SER HA H 4.50 0.02 1 231 37 SER HB2 H 3.91 0.02 2 232 37 SER HB3 H 4.01 0.02 2 233 38 ARG N N 128.34 0.08 1 234 38 ARG H H 8.56 0.02 1 235 38 ARG HA H 5.27 0.02 1 236 38 ARG HB2 H 1.62 0.02 2 237 38 ARG HB3 H 1.75 0.02 2 238 38 ARG HG2 H 1.33 0.02 2 239 38 ARG HG3 H 1.44 0.02 2 240 38 ARG HD2 H 3.05 0.02 1 241 38 ARG HD3 H 3.05 0.02 1 242 38 ARG NE N 84.70 0.08 1 243 38 ARG HE H 7.01 0.02 1 244 39 LEU N N 126.34 0.08 1 245 39 LEU H H 9.40 0.02 1 246 39 LEU HA H 4.70 0.02 1 247 39 LEU HB2 H 1.29 0.02 1 248 39 LEU HB3 H 1.29 0.02 1 249 39 LEU HG H 1.42 0.02 1 250 39 LEU HD1 H 0.38 0.02 2 251 39 LEU HD2 H 0.68 0.02 2 252 40 THR N N 118.14 0.08 1 253 40 THR H H 8.43 0.02 1 254 40 THR HA H 4.99 0.02 1 255 40 THR HB H 3.82 0.02 1 256 40 THR HG2 H 1.00 0.02 1 257 41 LEU N N 125.94 0.08 1 258 41 LEU H H 8.94 0.02 1 259 41 LEU HA H 4.85 0.02 1 260 41 LEU HB2 H 1.33 0.02 2 261 41 LEU HB3 H 1.52 0.02 2 262 41 LEU HG H 1.53 0.02 1 263 41 LEU HD1 H 0.65 0.02 2 264 41 LEU HD2 H 0.74 0.02 2 265 42 CYS N N 118.64 0.08 1 266 42 CYS H H 8.67 0.02 1 267 42 CYS HA H 4.81 0.02 1 268 42 CYS HB2 H 3.12 0.02 1 269 42 CYS HB3 H 2.77 0.02 1 270 43 SER N N 114.94 0.08 1 271 43 SER H H 7.62 0.02 1 272 43 SER HA H 4.29 0.02 1 273 43 SER HB2 H 3.34 0.02 1 274 43 SER HB3 H 3.34 0.02 1 275 44 TYR N N 122.24 0.08 1 276 44 TYR H H 8.17 0.02 1 277 44 TYR HA H 4.51 0.02 1 278 44 TYR HB2 H 2.59 0.02 1 279 44 TYR HB3 H 3.06 0.02 1 280 44 TYR HD1 H 6.59 0.02 1 281 44 TYR HD2 H 6.59 0.02 1 282 44 TYR HE1 H 6.97 0.02 1 283 44 TYR HE2 H 6.97 0.02 1 284 45 GLY N N 108.64 0.08 1 285 45 GLY H H 8.22 0.02 1 286 45 GLY HA2 H 3.88 0.02 1 287 45 GLY HA3 H 3.88 0.02 1 288 46 GLU N N 119.14 0.08 1 289 46 GLU H H 8.34 0.02 1 290 46 GLU HA H 4.28 0.02 1 291 46 GLU HB2 H 1.91 0.02 2 292 46 GLU HB3 H 2.05 0.02 2 293 46 GLU HG2 H 2.39 0.02 1 294 46 GLU HG3 H 2.39 0.02 1 295 47 GLY N N 109.84 0.08 1 296 47 GLY H H 8.61 0.02 1 297 47 GLY HA2 H 3.81 0.02 2 298 47 GLY HA3 H 3.88 0.02 2 299 48 GLY N N 107.94 0.08 1 300 48 GLY H H 8.25 0.02 1 301 48 GLY HA2 H 3.77 0.02 1 302 48 GLY HA3 H 3.77 0.02 1 303 49 ASN N N 117.54 0.08 1 304 49 ASN H H 8.02 0.02 1 305 49 ASN HA H 4.73 0.02 1 306 49 ASN HB2 H 2.75 0.02 1 307 49 ASN HB3 H 2.75 0.02 1 308 49 ASN ND2 N 113.50 0.08 1 309 49 ASN HD21 H 6.86 0.02 2 310 49 ASN HD22 H 7.48 0.02 2 311 50 GLY N N 107.94 0.08 1 312 50 GLY H H 8.22 0.02 1 313 50 GLY HA2 H 3.89 0.02 1 314 50 GLY HA3 H 3.89 0.02 1 315 51 PHE N N 121.24 0.08 1 316 51 PHE H H 8.25 0.02 1 317 51 PHE HA H 4.15 0.02 1 318 51 PHE HB2 H 2.75 0.02 2 319 51 PHE HB3 H 2.87 0.02 2 320 51 PHE HD1 H 6.72 0.02 1 321 51 PHE HD2 H 6.72 0.02 1 322 51 PHE HE1 H 7.07 0.02 1 323 51 PHE HE2 H 7.07 0.02 1 324 51 PHE HZ H 7.03 0.02 1 325 52 GLN N N 124.14 0.08 1 326 52 GLN H H 7.45 0.02 1 327 52 GLN HA H 4.30 0.02 1 328 52 GLN HB2 H 1.64 0.02 2 329 52 GLN HB3 H 1.79 0.02 2 330 52 GLN HG2 H 2.13 0.02 1 331 52 GLN HG3 H 2.13 0.02 1 332 52 GLN NE2 N 113.20 0.08 1 333 52 GLN HE21 H 6.71 0.02 2 334 52 GLN HE22 H 7.29 0.02 2 335 53 CYS N N 119.94 0.08 1 336 53 CYS H H 8.59 0.02 1 337 53 CYS HA H 4.69 0.02 1 338 53 CYS HB2 H 2.56 0.02 2 339 53 CYS HB3 H 2.75 0.02 2 340 54 PRO HA H 4.39 0.02 1 341 54 PRO HB2 H 1.67 0.02 2 342 54 PRO HB3 H 2.19 0.02 2 343 54 PRO HG2 H 1.26 0.02 2 344 54 PRO HG3 H 1.59 0.02 2 345 54 PRO HD2 H 2.82 0.02 2 346 54 PRO HD3 H 3.51 0.02 2 347 55 THR N N 115.24 0.08 1 348 55 THR H H 8.21 0.02 1 349 55 THR HA H 3.93 0.02 1 350 55 THR HB H 4.39 0.02 1 351 55 THR HG2 H 1.21 0.02 1 352 56 GLY N N 114.04 0.08 1 353 56 GLY H H 8.97 0.02 1 354 56 GLY HA2 H 3.56 0.02 2 355 56 GLY HA3 H 4.25 0.02 2 356 57 TYR N N 118.74 0.08 1 357 57 TYR H H 8.39 0.02 1 358 57 TYR HA H 4.73 0.02 1 359 57 TYR HB2 H 3.25 0.02 1 360 57 TYR HB3 H 2.49 0.02 1 361 57 TYR HD1 H 6.55 0.02 1 362 57 TYR HD2 H 6.55 0.02 1 363 57 TYR HE1 H 6.63 0.02 1 364 57 TYR HE2 H 6.63 0.02 1 365 58 ARG N N 117.64 0.08 1 366 58 ARG H H 8.90 0.02 1 367 58 ARG HA H 4.81 0.02 1 368 58 ARG HB2 H 1.82 0.02 1 369 58 ARG HB3 H 1.82 0.02 1 370 58 ARG HG2 H 1.57 0.02 2 371 58 ARG HG3 H 1.72 0.02 2 372 58 ARG HD2 H 3.18 0.02 1 373 58 ARG HD3 H 3.18 0.02 1 374 58 ARG NE N 85.60 0.08 1 375 58 ARG HE H 7.16 0.02 1 376 59 GLN N N 124.04 0.08 1 377 59 GLN H H 9.00 0.02 1 378 59 GLN HA H 4.63 0.02 1 379 59 GLN HB2 H 2.06 0.02 1 380 59 GLN HB3 H 2.06 0.02 1 381 59 GLN HG2 H 2.50 0.02 1 382 59 GLN HG3 H 2.50 0.02 1 383 59 GLN NE2 N 112.00 0.08 1 384 59 GLN HE21 H 6.75 0.02 2 385 59 GLN HE22 H 7.40 0.02 2 386 60 CYS N N 125.14 0.08 1 387 60 CYS H H 8.26 0.02 1 388 60 CYS HA H 4.81 0.02 1 389 60 CYS HB2 H 3.27 0.02 2 390 60 CYS HB3 H 3.35 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_nip1_J-couplings _Saveframe_category coupling_constants loop_ _Sample_label $sample-1 stop_ _Sample_conditions_label $conditions1 _Spectrometer_frequency_1H 800 _Mol_system_component_name NIP1 loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 4 ARG H 4 ARG HA 10.6 0.9 3JHNHA 5 TYR H 5 TYR HA 3.8 0.5 3JHNHA 6 THR H 6 THR HA 10.0 1.0 3JHNHA 7 LEU H 7 LEU HA 8.9 1.0 3JHNHA 8 CYS H 8 CYS HA 10.0 1.0 3JHNHA 10 ASP H 10 ASP HA 11.4 2.0 3JHNHA 11 GLY H 11 GLY HA 4.0 1.0 3JHNHA 12 ALA H 12 ALA HA 9.8 0.3 3JHNHA 16 VAL H 16 VAL HA 11.2 1.0 3JHNHA 18 ALA H 18 ALA HA 9.8 1.1 3JHNHA 19 CYS H 19 CYS HA 9.2 0.9 3JHNHA 20 LEU H 20 LEU HA 9.3 0.3 3JHNHA 21 HIS H 21 HIS HA 9.3 1.2 3JHNHA 23 SER H 23 SER HA 9.0 1.0 3JHNHA 25 SER H 25 SER HA 9.0 1.0 3JHNHA 26 ILE H 26 ILE HA 8.0 0.4 3JHNHA 30 GLY H 30 GLY HA 4.0 0.5 3JHNHA 31 ASP H 31 ASP HA 8.5 1.5 3JHNHA 32 CYS H 32 CYS HA 11.6 0.5 3JHNHA 33 CYS H 33 CYS HA 10.9 0.9 3JHNHA 36 LYS H 36 LYS HA 9.6 0.5 3JHNHA 37 SER H 37 SER HA 8.8 1.0 3JHNHA 38 ARG H 38 ARG HA 10.9 1.3 3JHNHA 39 LEU H 39 LEU HA 10.9 1.1 3JHNHA 40 THR H 40 THR HA 9.5 1.0 3JHNHA 41 LEU H 41 LEU HA 10.0 2.0 3JHNHA 42 CYS H 42 CYS HA 10.3 0.6 3JHNHA 43 HIS H 43 HIS HA 9.0 2.0 3JHNHA 44 TYR H 44 TYR HA 9.6 0.6 3JHNHA 49 ASN H 49 ASN HA 9.1 0.5 3JHNHA 52 GLN H 52 GLN HA 9.6 1.2 3JHNHA 56 GLY H 56 GLY HA 4.0 1.0 3JHNHA 57 TYR H 57 TYR HA 10.1 0.5 3JHNHA 58 ARG H 58 ARG HA 10.5 0.5 3JHNHA 60 CYS H 60 CYS HA 8.7 1.0 stop_ save_