data_5472 #Corrected using PDB structure: 1PPFI # #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 # 33 N HA 4.78 5.81 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 -0.11 0.36 -0.26 -2.30 -0.10 # #bmr5472.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5472.str file): #HA CA CB CO N HN #N/A +0.12 +0.12 -0.26 -2.30 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.26 +/-0.28 +/-0.20 +/-0.59 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.791 0.961 0.993 0.786 0.832 0.782 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.138 0.947 0.973 0.715 2.142 0.250 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of the Two Stable Conformers of Turkey Ovomucoid that Coexist at Low pH ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Laskowski Michael . Jr. 3 Qasim Mohammod A. . 4 Markley John L. . stop_ _BMRB_accession_number 5472 _BMRB_flat_file_name bmr5472.str _Entry_type new _Submission_date 2002-07-24 _Accession_date 2002-07-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 282 '15N chemical shifts' 60 '13C chemical shifts' 205 stop_ loop_ _Related_BMRB_accession_number _Relationship 5473 "chemical shifts of trans conformer" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Two Conformational States of Turkey Ovomucoid Third Domain at low pH: Three-dimensional Structures, Internal Dynamics, and Interconversion Kinetics and Thermodynamics ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22652003 _PubMed_ID 12767219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Laskowski Michael . Jr. 3 Qasim Mohammod A. . 4 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 21 _Page_first 6380 _Page_last 6391 _Year 2003 _Details ; cis-trans isomerization of prolyl peptide bond. ; loop_ _Keyword OMTKY3 stop_ save_ ################################## # Molecular system description # ################################## save_system_OMTKY3 _Saveframe_category molecular_system _Mol_system_name "Ovomucoid Third Domain" _Abbreviation_common OMTKY3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "P5-OMTKY3 C state" $P5-OMTKY3 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all disulfide bound" save_ ######################## # Monomeric polymers # ######################## save_P5-OMTKY3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Ovomucoid Third Domain" _Name_variant . _Abbreviation_common OMTKY3 _Mol_thiol_state "all disulfide bound" ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; LAAVSVDCSEYPKDACTLEY RPLCGSDNKTYGNKCNFCNA VVESNGTLTLSHFGKC ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ALA 3 ALA 4 VAL 5 SER 6 VAL 7 ASP 8 CYS 9 SER 10 GLU 11 TYR 12 PRO 13 LYS 14 ASP 15 ALA 16 CYS 17 THR 18 LEU 19 GLU 20 TYR 21 ARG 22 PRO 23 LEU 24 CYS 25 GLY 26 SER 27 ASP 28 ASN 29 LYS 30 THR 31 TYR 32 GLY 33 ASN 34 LYS 35 CYS 36 ASN 37 PHE 38 CYS 39 ASN 40 ALA 41 VAL 42 VAL 43 GLU 44 SER 45 ASN 46 GLY 47 THR 48 LEU 49 THR 50 LEU 51 SER 52 HIS 53 PHE 54 GLY 55 LYS 56 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 1R0R "I Chain I, 1.1 Angstrom Resolution StructureOf The Complex Between The Protein Inhibitor, Omtky3,And The Serine Protease, Subtilisin Carlsberg" 109.80 51 98 98 4e-25 PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 109.80 51 98 98 4e-25 PDB 1M8B "A Chain A, Solution Structure Of The C StateOf Turkey Ovomucoid At Ph 2.5" 100.00 56 100 100 8e-28 PDB 1M8C "A Chain A, Solution Structure Of The T StateOf Turkey Ovomucoid At Ph 2.5" 100.00 56 100 100 8e-28 PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1)Complex With Turkey Ovomucoid Third Domain (OMTKY3)" 100.00 56 98 98 2e-27 PDB 1OMT "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Standard Noesy Analysis)" 100.00 56 98 98 2e-27 PDB 1OMU "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Refined Model Using Network EditingAnalysis)" 100.00 56 98 98 2e-27 PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle)(Neutrophil Elastase (Hne)) (E.C.3.4.21.37) ComplexWith The Third Domain Of Turkey Ovomucoid Inhibitor(Omtky3)" 100.00 56 98 98 2e-27 PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12Structures)" 100.00 56 98 98 2e-27 PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed ThirdDomain) (Nmr, 12 Structures)" 100.00 56 98 98 2e-27 PDB 3SGB "I Chain I, Proteinase B From StreptomycesGriseus (SGPB) (E.C. Number Not Assigned) Complex WithThird Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" 100.00 56 98 98 2e-27 PIR C31444 "ovomucoid, third domain - ocellated turkey(fragment)" 100.00 56 98 98 2e-27 PIR H61589 "ovomucoid (PSTI-type proteinase inhibitor),third domain - white-eared pheasant" 100.00 56 98 98 2e-27 PIR TITKM "ovomucoid - turkey (tentative sequence)" 30.27 185 98 98 2e-27 SWISS-PROT P52245 "IOVO_CROCS Ovomucoid" 100.00 56 98 98 2e-27 SWISS-PROT P01004 "IOVO_MELGA Ovomucoid" 30.27 185 98 98 2e-27 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 "P5-OMTKY3 C state" 8 CYS SG "P5-OMTKY3 C state" 38 CYS SG single disulfide "P5-OMTKY3 C state" 16 CYS SG "P5-OMTKY3 C state" 35 CYS SG single disulfide "P5-OMTKY3 C state" 24 CYS SG "P5-OMTKY3 C state" 56 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 $P5-OMTKY3 Turkey 9103 Eukaryota Metazoa Meleagris gallopavo 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 $P5-OMTKY3 '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 $P5-OMTKY3 2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 95 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N NOESY 15N-TOCSY 1H-1H NOESY HNCA HNCOCA HNCACB CCONH HCCONH HCCHCOSY 13C-NOESY HNCO 3h-HNCO 1H-15N TOCSY HNCA HN(CO)CA HNCO ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.5 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shifts_OMTKY3_pH7.3 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "P5-OMTKY3 C state" 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 LEU CA C 54.72 0.000 1 2 1 LEU HA H 4.03 0.009 1 3 1 LEU HG H 0.98 0.000 1 4 2 ALA CA C 52.46 0.008 1 5 2 ALA CB C 19.46 0.031 1 6 2 ALA HA H 4.41 0.011 1 7 2 ALA H H 8.64 0.006 1 8 2 ALA N N 125.95 0.000 1 9 2 ALA HB H 1.43 0.010 1 10 3 ALA CA C 52.60 0.008 1 11 3 ALA CB C 19.47 0.036 1 12 3 ALA HA H 4.38 0.012 1 13 3 ALA H H 8.41 0.007 1 14 3 ALA N N 123.40 0.007 1 15 3 ALA HB H 1.43 0.009 1 16 4 VAL C C 174.90 0.000 1 17 4 VAL CA C 61.84 0.052 1 18 4 VAL CB C 33.11 0.031 1 19 4 VAL CG1 C 20.45 0.047 2 20 4 VAL CG2 C 21.76 0.140 2 21 4 VAL HA H 4.25 0.002 1 22 4 VAL HB H 2.04 0.009 1 23 4 VAL H H 8.15 0.006 1 24 4 VAL N N 117.80 0.025 1 25 4 VAL HG1 H 0.89 0.026 2 26 4 VAL HG2 H 0.92 0.009 2 27 5 SER C C 173.38 0.000 1 28 5 SER CA C 57.97 0.079 1 29 5 SER CB C 64.73 0.014 1 30 5 SER HA H 4.56 0.005 1 31 5 SER HB2 H 3.85 0.012 1 32 5 SER H H 8.25 0.046 1 33 5 SER N N 117.05 0.324 1 34 6 VAL C C 173.86 0.000 1 35 6 VAL CA C 61.48 0.140 1 36 6 VAL CB C 34.26 0.091 1 37 6 VAL CG1 C 21.86 0.150 2 38 6 VAL CG2 C 22.14 0.166 2 39 6 VAL HA H 4.25 0.011 1 40 6 VAL HB H 2.00 0.024 1 41 6 VAL H H 8.32 0.014 1 42 6 VAL N N 119.22 0.081 1 43 6 VAL HG1 H 0.83 0.014 2 44 6 VAL HG2 H 0.91 0.014 2 45 7 ASP C C 176.05 0.000 1 46 7 ASP CA C 52.90 0.024 1 47 7 ASP CB C 39.01 0.027 1 48 7 ASP HA H 4.81 0.008 1 49 7 ASP HB2 H 2.84 0.013 2 50 7 ASP HB3 H 3.10 0.009 2 51 7 ASP H H 8.62 0.004 1 52 7 ASP N N 122.62 0.021 1 53 8 CYS C C 176.00 0.000 1 54 8 CYS CA C 52.33 0.034 1 55 8 CYS CB C 34.64 0.034 1 56 8 CYS HA H 5.24 0.025 1 57 8 CYS HB2 H 3.34 0.010 2 58 8 CYS HB3 H 2.59 0.019 2 59 8 CYS H H 8.95 0.003 1 60 8 CYS N N 124.20 0.069 1 61 9 SER C C 175.04 0.000 1 62 9 SER CA C 61.29 0.040 1 63 9 SER CB C 63.44 0.026 1 64 9 SER HA H 4.35 0.009 1 65 9 SER HB2 H 4.02 0.003 1 66 9 SER H H 8.36 0.015 1 67 9 SER N N 117.04 0.097 1 68 10 GLU C C 173.55 0.000 1 69 10 GLU CA C 56.56 0.045 1 70 10 GLU CB C 26.69 0.027 1 71 10 GLU CG C 33.29 0.020 1 72 10 GLU HA H 4.25 0.010 1 73 10 GLU HB2 H 1.87 0.019 2 74 10 GLU HB3 H 2.07 0.010 2 75 10 GLU HG2 H 2.35 0.011 1 76 10 GLU H H 8.56 0.009 1 77 10 GLU N N 117.31 0.044 1 78 11 TYR CA C 57.50 0.063 1 79 11 TYR CB C 38.48 0.030 1 80 11 TYR HA H 4.21 0.026 1 81 11 TYR HD2 H 7.16 0.007 1 82 11 TYR HE2 H 7.07 0.006 1 83 11 TYR H H 7.50 0.025 1 84 11 TYR N N 117.73 0.113 1 85 11 TYR HB2 H 2.85 0.010 1 86 12 PRO C C 175.57 0.000 1 87 12 PRO CA C 62.61 0.064 1 88 12 PRO CB C 36.00 0.052 1 89 12 PRO CD C 51.39 0.009 1 90 12 PRO CG C 24.56 0.007 1 91 12 PRO HA H 5.07 0.037 1 92 12 PRO HB2 H 2.12 0.009 2 93 12 PRO HB3 H 2.37 0.017 2 94 12 PRO HD2 H 3.64 0.014 2 95 12 PRO HD3 H 3.56 0.010 2 96 12 PRO HG2 H 1.85 0.031 2 97 12 PRO HG3 H 1.95 0.005 2 98 12 PRO N N 132.70 0.000 1 99 13 LYS C C 176.57 0.000 1 100 13 LYS CA C 56.10 0.037 1 101 13 LYS CB C 35.64 0.041 1 102 13 LYS CD C 29.19 0.019 1 103 13 LYS CE C 42.27 0.026 1 104 13 LYS CG C 25.55 0.058 1 105 13 LYS HA H 4.54 0.004 1 106 13 LYS HB2 H 1.66 0.014 2 107 13 LYS HB3 H 1.84 0.008 2 108 13 LYS HD2 H 1.50 0.014 2 109 13 LYS HD3 H 1.63 0.009 2 110 13 LYS HE2 H 2.71 0.030 2 111 13 LYS HE3 H 2.50 0.034 2 112 13 LYS HG2 H 1.06 0.019 2 113 13 LYS HG3 H 1.21 0.011 2 114 13 LYS H H 9.18 0.008 1 115 13 LYS N N 120.31 0.021 1 116 14 ASP C C 174.05 0.000 1 117 14 ASP CA C 54.08 0.023 1 118 14 ASP CB C 38.32 0.077 1 119 14 ASP HA H 4.57 0.002 1 120 14 ASP HB2 H 2.90 0.008 1 121 14 ASP H H 8.74 0.006 1 122 14 ASP N N 119.01 0.042 1 123 15 ALA C C 176.22 0.000 1 124 15 ALA CA C 51.84 0.030 1 125 15 ALA CB C 20.41 0.021 1 126 15 ALA HA H 4.53 0.005 1 127 15 ALA H H 7.83 0.011 1 128 15 ALA N N 120.11 0.039 1 129 15 ALA HB H 1.35 0.009 1 130 16 CYS C C 175.36 0.000 1 131 16 CYS CA C 52.87 0.047 1 132 16 CYS CB C 39.76 0.092 1 133 16 CYS HA H 5.17 0.016 1 134 16 CYS HB2 H 2.82 0.020 2 135 16 CYS HB3 H 3.34 0.007 2 136 16 CYS H H 8.56 0.010 1 137 16 CYS N N 117.26 0.129 1 138 17 THR C C 174.18 0.000 1 139 17 THR CA C 61.57 0.029 1 140 17 THR CB C 69.94 0.063 1 141 17 THR CG2 C 21.38 0.066 1 142 17 THR HA H 4.52 0.006 1 143 17 THR HB H 4.56 0.006 1 144 17 THR H H 8.33 0.021 1 145 17 THR N N 112.84 0.054 1 146 17 THR HG2 H 1.34 0.009 1 147 18 LEU C C 177.08 0.000 1 148 18 LEU CA C 54.99 0.082 1 149 18 LEU CB C 41.44 0.052 1 150 18 LEU CD1 C 23.06 0.007 1 151 18 LEU CG C 27.35 0.000 1 152 18 LEU HA H 4.42 0.008 1 153 18 LEU HB2 H 1.67 0.009 2 154 18 LEU HB3 H 1.81 0.011 2 155 18 LEU HG H 1.71 0.011 1 156 18 LEU H H 8.40 0.010 1 157 18 LEU N N 119.76 0.049 1 158 18 LEU HD1 H 0.92 0.009 2 159 18 LEU HD2 H 0.96 0.005 2 160 19 GLU C C 175.16 0.000 1 161 19 GLU CA C 57.04 0.043 1 162 19 GLU CB C 29.24 0.048 1 163 19 GLU CG C 33.43 0.151 1 164 19 GLU HA H 4.17 0.013 1 165 19 GLU HB2 H 2.00 0.015 2 166 19 GLU HB3 H 2.05 0.010 2 167 19 GLU HG2 H 2.41 0.024 2 168 19 GLU HG3 H 2.46 0.014 2 169 19 GLU H H 7.76 0.012 1 170 19 GLU N N 119.86 0.053 1 171 20 TYR C C 174.77 0.000 1 172 20 TYR CA C 57.77 0.018 1 173 20 TYR CB C 38.74 0.072 1 174 20 TYR HA H 5.02 0.011 1 175 20 TYR HB2 H 2.96 0.014 2 176 20 TYR HB3 H 3.11 0.008 2 177 20 TYR HD2 H 7.27 0.018 1 178 20 TYR HE2 H 6.82 0.013 1 179 20 TYR H H 8.91 0.009 1 180 20 TYR N N 126.57 0.029 1 181 21 ARG CA C 53.70 0.036 1 182 21 ARG CB C 31.38 0.028 1 183 21 ARG CD C 43.72 0.018 1 184 21 ARG CG C 27.23 0.021 1 185 21 ARG HA H 4.47 0.018 1 186 21 ARG HB2 H 1.76 0.007 2 187 21 ARG HB3 H 1.79 0.007 2 188 21 ARG HD2 H 3.18 0.005 2 189 21 ARG HD3 H 3.28 0.005 2 190 21 ARG HE H 7.17 0.011 1 191 21 ARG HG2 H 1.58 0.011 1 192 21 ARG H H 8.84 0.011 1 193 21 ARG N N 128.86 0.036 1 194 21 ARG NE N 121.06 0.000 1 195 22 PRO C C 176.43 0.000 1 196 22 PRO CA C 63.21 0.039 1 197 22 PRO CB C 33.54 0.038 1 198 22 PRO CD C 49.76 0.042 1 199 22 PRO CG C 27.55 0.000 1 200 22 PRO HA H 4.55 0.016 1 201 22 PRO HB2 H 1.75 0.028 2 202 22 PRO HB3 H 1.37 0.016 2 203 22 PRO HD2 H 3.39 0.019 2 204 22 PRO HD3 H 1.87 0.007 2 205 22 PRO HG2 H 1.70 0.018 1 206 23 LEU C C 173.62 0.000 1 207 23 LEU CA C 55.19 0.028 1 208 23 LEU CB C 45.38 0.062 1 209 23 LEU CD1 C 25.96 0.055 2 210 23 LEU CD2 C 25.88 0.101 2 211 23 LEU CG C 27.44 0.026 1 212 23 LEU HA H 4.32 0.019 1 213 23 LEU HB2 H 1.01 0.014 2 214 23 LEU HB3 H 0.99 0.005 2 215 23 LEU HG H 1.43 0.008 1 216 23 LEU H H 8.48 0.012 1 217 23 LEU N N 118.00 0.054 1 218 23 LEU HD1 H 0.44 0.012 2 219 23 LEU HD2 H 0.48 0.009 2 220 24 CYS C C 175.38 0.000 1 221 24 CYS CA C 54.63 0.035 1 222 24 CYS CB C 39.10 0.093 1 223 24 CYS HA H 5.25 0.010 1 224 24 CYS HB2 H 1.38 0.015 2 225 24 CYS HB3 H 2.40 0.009 2 226 24 CYS H H 8.20 0.021 1 227 24 CYS N N 119.13 0.068 1 228 25 GLY C C 174.41 0.000 1 229 25 GLY CA C 45.47 0.027 1 230 25 GLY HA2 H 4.44 0.034 2 231 25 GLY HA3 H 4.77 0.018 2 232 25 GLY H H 9.36 0.014 1 233 25 GLY N N 114.25 0.063 1 234 26 SER C C 173.62 0.000 1 235 26 SER CA C 61.31 0.075 1 236 26 SER CB C 62.34 0.023 1 237 26 SER HA H 4.20 0.024 1 238 26 SER HB2 H 3.86 0.012 2 239 26 SER HB3 H 4.12 0.013 2 240 26 SER H H 9.38 0.008 1 241 26 SER N N 116.89 0.032 1 242 27 ASP C C 175.39 0.000 1 243 27 ASP CA C 52.80 0.048 1 244 27 ASP CB C 38.96 0.021 1 245 27 ASP HA H 4.53 0.034 1 246 27 ASP HB2 H 2.72 0.033 2 247 27 ASP HB3 H 3.17 0.039 2 248 27 ASP H H 8.16 0.068 1 249 27 ASP N N 118.58 0.053 1 250 28 ASN C C 173.69 0.000 1 251 28 ASN CA C 55.20 0.033 1 252 28 ASN CB C 37.76 0.035 1 253 28 ASN CG C 178.64 0.000 1 254 28 ASN HA H 4.43 0.013 1 255 28 ASN HB2 H 2.81 0.009 2 256 28 ASN HB3 H 3.17 0.010 2 257 28 ASN HD21 H 7.01 0.306 2 258 28 ASN HD22 H 7.54 0.003 2 259 28 ASN H H 8.66 0.013 1 260 28 ASN N N 114.67 0.058 1 261 28 ASN ND2 N 113.55 0.202 1 262 29 LYS C C 174.42 0.000 1 263 29 LYS CA C 55.03 0.039 1 264 29 LYS CB C 33.83 0.038 1 265 29 LYS CD C 29.03 0.024 1 266 29 LYS CE C 42.47 0.023 1 267 29 LYS CG C 25.25 0.072 1 268 29 LYS HA H 4.44 0.009 1 269 29 LYS HB2 H 1.38 0.005 2 270 29 LYS HB3 H 1.64 0.014 2 271 29 LYS HD2 H 1.56 0.010 1 272 29 LYS HE2 H 2.90 0.006 1 273 29 LYS HG2 H 0.93 0.026 2 274 29 LYS HG3 H 1.18 0.011 2 275 29 LYS H H 7.59 0.087 1 276 29 LYS N N 116.78 0.034 1 277 30 THR C C 174.55 0.000 1 278 30 THR CA C 62.71 0.001 1 279 30 THR CB C 69.39 0.026 1 280 30 THR CG2 C 23.84 0.034 1 281 30 THR HA H 4.83 0.034 1 282 30 THR HB H 4.00 0.011 1 283 30 THR H H 8.30 0.008 1 284 30 THR N N 120.02 0.110 1 285 30 THR HG2 H 1.19 0.009 1 286 31 TYR C C 176.64 0.000 1 287 31 TYR CA C 58.00 0.039 1 288 31 TYR CB C 41.59 0.060 1 289 31 TYR HA H 4.55 0.020 1 290 31 TYR HB2 H 2.79 0.010 2 291 31 TYR HB3 H 2.95 0.025 2 292 31 TYR HD2 H 7.07 0.012 1 293 31 TYR HE2 H 6.66 0.006 1 294 31 TYR H H 9.67 0.012 1 295 31 TYR N N 127.98 0.031 1 296 32 GLY C C 171.74 0.000 1 297 32 GLY CA C 47.92 0.047 1 298 32 GLY HA2 H 3.71 0.016 2 299 32 GLY HA3 H 4.10 0.006 2 300 32 GLY H H 9.19 0.007 1 301 32 GLY N N 108.50 0.032 1 302 33 ASN C C 175.81 0.000 1 303 33 ASN CA C 52.27 0.010 1 304 33 ASN CB C 39.36 0.060 1 305 33 ASN CG C 176.07 0.110 1 306 33 ASN HA H 4.83 0.020 1 307 33 ASN HB2 H 3.13 0.023 2 308 33 ASN HB3 H 3.65 0.035 2 309 33 ASN HD21 H 6.43 0.027 2 310 33 ASN HD22 H 8.05 0.017 2 311 33 ASN H H 7.42 0.022 1 312 33 ASN N N 105.74 0.056 1 313 33 ASN ND2 N 116.81 0.054 1 314 34 LYS C C 175.89 0.000 1 315 34 LYS CA C 60.31 0.025 1 316 34 LYS CB C 32.70 0.022 1 317 34 LYS CD C 29.95 0.028 1 318 34 LYS CE C 42.01 0.202 1 319 34 LYS CG C 25.84 0.052 1 320 34 LYS HA H 3.89 0.011 1 321 34 LYS HB2 H 1.86 0.022 2 322 34 LYS HB3 H 1.97 0.015 2 323 34 LYS HD2 H 1.79 0.006 1 324 34 LYS HE2 H 3.04 0.027 1 325 34 LYS HG2 H 1.43 0.017 2 326 34 LYS HG3 H 1.48 0.018 2 327 34 LYS H H 8.94 0.025 1 328 34 LYS N N 117.93 0.021 1 329 34 LYS HZ H 7.42 0.000 1 330 35 CYS C C 175.73 0.000 1 331 35 CYS CA C 59.21 0.024 1 332 35 CYS CB C 37.07 0.050 1 333 35 CYS HA H 4.42 0.009 1 334 35 CYS HB2 H 3.23 0.013 2 335 35 CYS HB3 H 3.43 0.011 2 336 35 CYS H H 8.28 0.018 1 337 35 CYS N N 120.05 0.142 1 338 36 ASN C C 178.36 0.000 1 339 36 ASN CA C 56.76 0.120 1 340 36 ASN CB C 40.58 0.036 1 341 36 ASN CG C 175.00 0.000 1 342 36 ASN HA H 4.59 0.008 1 343 36 ASN HB2 H 2.85 0.018 2 344 36 ASN HB3 H 3.21 0.010 2 345 36 ASN HD21 H 7.21 0.015 2 346 36 ASN HD22 H 7.51 0.029 2 347 36 ASN H H 8.37 0.012 1 348 36 ASN N N 117.39 0.108 1 349 36 ASN ND2 N 111.73 0.287 1 350 37 PHE C C 175.44 0.000 1 351 37 PHE CA C 61.30 0.026 1 352 37 PHE CB C 40.63 0.065 1 353 37 PHE HA H 3.50 0.008 1 354 37 PHE HB2 H 2.80 0.017 2 355 37 PHE HB3 H 2.85 0.016 2 356 37 PHE H H 8.36 0.008 1 357 37 PHE HZ H 6.58 0.011 1 358 37 PHE N N 118.70 0.023 1 359 37 PHE HD1 H 6.58 0.035 1 360 37 PHE HE1 H 6.84 0.019 1 361 38 CYS C C 177.20 0.000 1 362 38 CYS CA C 56.17 0.044 1 363 38 CYS CB C 33.17 0.051 1 364 38 CYS HA H 4.00 0.012 1 365 38 CYS HB2 H 1.97 0.040 2 366 38 CYS HB3 H 1.72 0.072 2 367 38 CYS H H 9.14 0.004 1 368 38 CYS N N 116.28 0.026 1 369 39 ASN C C 177.20 0.000 1 370 39 ASN CA C 56.22 0.042 1 371 39 ASN CB C 37.48 0.038 1 372 39 ASN CG C 175.27 0.000 1 373 39 ASN HA H 4.62 0.011 1 374 39 ASN HB2 H 2.78 0.013 2 375 39 ASN HB3 H 2.98 0.009 2 376 39 ASN HD21 H 6.90 0.011 2 377 39 ASN HD22 H 7.56 0.006 2 378 39 ASN H H 8.09 0.007 1 379 39 ASN N N 118.31 0.085 1 380 39 ASN ND2 N 111.09 0.056 1 381 40 ALA C C 180.79 0.000 1 382 40 ALA CA C 54.91 0.049 1 383 40 ALA CB C 18.72 0.032 1 384 40 ALA HA H 4.14 0.006 1 385 40 ALA H H 7.22 0.004 1 386 40 ALA N N 122.06 0.022 1 387 40 ALA HB H 1.29 0.008 1 388 41 VAL C C 181.11 0.000 1 389 41 VAL CA C 67.01 0.045 1 390 41 VAL CB C 31.79 0.012 1 391 41 VAL CG1 C 22.65 0.032 2 392 41 VAL CG2 C 21.07 0.025 2 393 41 VAL HA H 3.20 0.010 1 394 41 VAL HB H 2.05 0.007 1 395 41 VAL H H 8.53 0.010 1 396 41 VAL N N 121.96 0.068 1 397 41 VAL HG1 H 0.01 0.016 2 398 41 VAL HG2 H 0.75 0.019 2 399 42 VAL C C 178.93 0.000 1 400 42 VAL CA C 66.18 0.093 1 401 42 VAL CB C 31.50 0.089 1 402 42 VAL CG1 C 21.52 0.058 2 403 42 VAL CG2 C 21.29 0.022 2 404 42 VAL HA H 3.91 0.009 1 405 42 VAL HB H 2.30 0.009 1 406 42 VAL H H 8.06 0.010 1 407 42 VAL N N 118.24 0.026 1 408 42 VAL HG1 H 1.02 0.016 2 409 42 VAL HG2 H 1.06 0.012 2 410 43 GLU C C 176.34 0.000 1 411 43 GLU CA C 57.45 0.029 1 412 43 GLU CB C 28.10 0.017 1 413 43 GLU CG C 33.11 0.037 1 414 43 GLU HA H 4.33 0.009 1 415 43 GLU HB2 H 2.10 0.010 2 416 43 GLU HB3 H 2.26 0.007 2 417 43 GLU HG2 H 2.64 0.014 1 418 43 GLU H H 7.67 0.009 1 419 43 GLU N N 118.50 0.030 1 420 44 SER C C 175.24 0.000 1 421 44 SER CA C 59.21 0.041 1 422 44 SER CB C 64.68 0.048 1 423 44 SER HA H 4.54 0.013 1 424 44 SER HB2 H 3.98 0.014 2 425 44 SER HB3 H 4.23 0.013 2 426 44 SER H H 7.79 0.030 1 427 44 SER N N 112.58 0.062 1 428 45 ASN C C 175.30 0.000 1 429 45 ASN CA C 54.49 0.030 1 430 45 ASN CB C 37.48 0.051 1 431 45 ASN CG C 178.33 0.005 1 432 45 ASN HA H 4.51 0.012 1 433 45 ASN HB2 H 2.90 0.019 2 434 45 ASN HB3 H 3.18 0.007 2 435 45 ASN HD21 H 7.09 0.345 2 436 45 ASN HD22 H 7.33 0.338 2 437 45 ASN H H 8.46 0.034 1 438 45 ASN N N 119.68 0.023 1 439 45 ASN ND2 N 113.56 0.266 1 440 46 GLY C C 174.85 0.000 1 441 46 GLY CA C 45.99 0.034 1 442 46 GLY HA2 H 3.58 0.015 2 443 46 GLY HA3 H 4.13 0.013 2 444 46 GLY H H 8.10 0.010 1 445 46 GLY N N 102.37 0.053 1 446 47 THR C C 174.45 0.000 1 447 47 THR CA C 63.28 0.012 1 448 47 THR CB C 70.15 0.018 1 449 47 THR CG2 C 21.59 0.008 1 450 47 THR HA H 4.25 0.004 1 451 47 THR HB H 4.28 0.005 1 452 47 THR H H 7.59 0.017 1 453 47 THR N N 109.46 0.174 1 454 47 THR HG2 H 1.28 0.022 1 455 48 LEU C C 174.38 0.000 1 456 48 LEU CA C 55.64 0.019 1 457 48 LEU CB C 43.27 0.041 1 458 48 LEU CD1 C 23.37 0.036 2 459 48 LEU CD2 C 26.43 0.050 2 460 48 LEU CG C 26.74 0.025 1 461 48 LEU HA H 4.28 0.017 1 462 48 LEU HB2 H 1.25 0.021 2 463 48 LEU HB3 H 1.53 0.011 2 464 48 LEU HG H 1.17 0.009 1 465 48 LEU H H 7.63 0.006 1 466 48 LEU N N 123.74 0.026 1 467 48 LEU HD1 H 1.17 0.014 2 468 48 LEU HD2 H 0.32 0.017 2 469 49 THR C C 173.16 0.000 1 470 49 THR CB C 72.01 0.003 1 471 49 THR CG2 C 21.52 0.012 1 472 49 THR HA H 4.72 0.028 1 473 49 THR HB H 4.37 0.012 1 474 49 THR H H 8.54 0.008 1 475 49 THR N N 114.72 0.061 1 476 49 THR HG2 H 1.16 0.014 1 477 50 LEU C C 176.10 0.000 1 478 50 LEU CA C 55.05 0.054 1 479 50 LEU CB C 42.98 0.022 1 480 50 LEU CD1 C 24.40 0.026 2 481 50 LEU CD2 C 26.09 0.070 2 482 50 LEU CG C 26.87 0.163 1 483 50 LEU HA H 4.11 0.009 1 484 50 LEU HB2 H 1.00 0.010 2 485 50 LEU HB3 H 1.77 0.011 2 486 50 LEU HG H 0.70 0.016 1 487 50 LEU H H 8.76 0.009 1 488 50 LEU N N 121.31 0.024 1 489 50 LEU HD1 H -0.07 0.016 2 490 50 LEU HD2 H 0.06 0.019 2 491 51 SER C C 174.82 0.000 1 492 51 SER CA C 60.52 0.083 1 493 51 SER CB C 63.65 0.018 1 494 51 SER HA H 4.54 0.012 1 495 51 SER HB2 H 3.40 0.012 2 496 51 SER HB3 H 3.56 0.015 2 497 51 SER H H 8.84 0.019 1 498 51 SER N N 121.69 0.042 1 499 52 HIS C C 172.98 0.000 1 500 52 HIS CA C 54.87 0.022 1 501 52 HIS CB C 29.35 0.012 1 502 52 HIS HA H 4.53 0.011 1 503 52 HIS HB2 H 3.31 0.018 2 504 52 HIS HB3 H 3.80 0.010 2 505 52 HIS HD2 H 7.26 0.006 1 506 52 HIS HE1 H 8.81 0.041 1 507 52 HIS H H 7.27 0.015 1 508 52 HIS N N 106.84 0.050 1 509 53 PHE C C 177.83 0.000 1 510 53 PHE CA C 60.55 0.062 1 511 53 PHE CB C 39.81 0.015 1 512 53 PHE HA H 4.36 0.019 1 513 53 PHE HB2 H 3.04 0.014 2 514 53 PHE HB3 H 3.26 0.012 2 515 53 PHE H H 9.17 0.017 1 516 53 PHE HZ H 7.18 0.001 1 517 53 PHE N N 119.15 0.047 1 518 53 PHE HD1 H 7.27 0.011 1 519 53 PHE HE1 H 7.18 0.016 1 520 54 GLY C C 170.50 0.000 1 521 54 GLY CA C 44.56 0.027 1 522 54 GLY HA2 H 3.58 0.014 2 523 54 GLY HA3 H 4.62 0.013 2 524 54 GLY H H 8.30 0.014 1 525 54 GLY N N 113.12 0.068 1 526 55 LYS C C 177.75 0.000 1 527 55 LYS CA C 56.37 0.012 1 528 55 LYS CB C 33.20 0.041 1 529 55 LYS CD C 29.87 0.018 1 530 55 LYS CE C 42.24 0.002 1 531 55 LYS CG C 24.24 0.022 1 532 55 LYS HA H 4.05 0.009 1 533 55 LYS HB2 H 1.78 0.005 2 534 55 LYS HB3 H 1.88 0.010 2 535 55 LYS HD2 H 1.77 0.006 1 536 55 LYS HE2 H 3.08 0.006 1 537 55 LYS HG2 H 1.50 0.008 2 538 55 LYS HG3 H 1.53 0.009 2 539 55 LYS H H 8.02 0.005 1 540 55 LYS N N 112.39 0.037 1 541 56 CYS CA C 55.19 0.098 1 542 56 CYS CB C 37.84 0.021 1 543 56 CYS HA H 4.46 0.010 1 544 56 CYS HB2 H 2.54 0.007 2 545 56 CYS HB3 H 3.24 0.011 2 546 56 CYS H H 8.36 0.017 1 547 56 CYS N N 121.97 0.028 1 stop_ save_