data_6299 #Corrected using PDB structure: 1U5MA # #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 # 11 V HA 5.01 4.22 # 19 D HA 4.30 5.21 # 22 V HA 5.23 4.52 # 24 K HA 5.42 4.45 # 32 V HA 5.03 3.65 # 35 T HA 4.32 3.44 # 51 C HA 4.72 4.01 # 61 C HA 4.25 4.96 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 41 D CA 44.93 51.88 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 11 V CB 38.56 32.28 # 12 Q CB 34.25 29.20 # 40 C CB 48.06 39.72 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 6 E C 177.41 172.14 # 50 D C 174.42 180.55 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 52 L N 125.82 113.17 # 60 E N 117.83 131.26 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 0.12 0.22 -0.03 -0.06 -0.22 # #bmr6299.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6299.str file): #HA CA CB CO N HN #N/A +0.17 +0.17 -0.03 -0.06 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.20 +/-0.40 +/-0.27 +/-0.60 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.594 0.937 0.965 0.459 0.596 0.373 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.159 0.798 1.441 0.882 2.342 0.411 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a Chordin-like Cysteine-rich Repeat (VWC module) from Collagen IIA ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 O'Leary J. M. . 2 Hamilton J. M. . 3 Deane C. M. . 4 Valeyev N. V. . 5 Sandell L. J. . 6 Downing A. K. . stop_ _BMRB_accession_number 6299 _BMRB_flat_file_name bmr6299.str _Entry_type new _Submission_date 2004-08-26 _Accession_date 2004-08-26 _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' 354 '13C chemical shifts' 177 '15N chemical shifts' 65 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure and Dynamics of a Prototypical Chordin-like Cysteine-rich Repeat (von Willebrand Factor Type C Module) from Collagen IIA ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15466413 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 O'Leary J. M. . 2 Hamilton J. M. . 3 Deane C. M. . 4 Valeyev N. V. . 5 Sandell L. J. . 6 Downing A. K. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 279 _Journal_issue 51 _Page_first 53857 _Page_last 53866 _Year 2004 loop_ _Keyword "5 disulfide bonds" "two sub-domain architecture" "beta-sheet" stop_ save_ ################################## # Molecular system description # ################################## save_sysytem_collagen _Saveframe_category molecular_system _Mol_system_name "alpha 1 type II collagen isoform 1" _Abbreviation_common "alpha 1 type II collagen isoform 1" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "alpha 1 type II collagen isoform 1" $collagen stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1U5M ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_collagen _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "alpha 1 type II collagen isoform 1" _Name_variant . _Abbreviation_common "alpha 1 type II collagen isoform 1" _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; YVEFQEAGSCVQDGQRYNDK DVWKPEPCRICVCDTGTVLC DDIICEDVKDCLSPEIPFGE CCPICPADLAAAA ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 VAL 3 GLU 4 PHE 5 GLN 6 GLU 7 ALA 8 GLY 9 SER 10 CYS 11 VAL 12 GLN 13 ASP 14 GLY 15 GLN 16 ARG 17 TYR 18 ASN 19 ASP 20 LYS 21 ASP 22 VAL 23 TRP 24 LYS 25 PRO 26 GLU 27 PRO 28 CYS 29 ARG 30 ILE 31 CYS 32 VAL 33 CYS 34 ASP 35 THR 36 GLY 37 THR 38 VAL 39 LEU 40 CYS 41 ASP 42 ASP 43 ILE 44 ILE 45 CYS 46 GLU 47 ASP 48 VAL 49 LYS 50 ASP 51 CYS 52 LEU 53 SER 54 PRO 55 GLU 56 ILE 57 PRO 58 PHE 59 GLY 60 GLU 61 CYS 62 CYS 63 PRO 64 ILE 65 CYS 66 PRO 67 ALA 68 ASP 69 LEU 70 ALA 71 ALA 72 ALA 73 ALA stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-02-24 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 1U5M "A Chain A, Structure Of A Chordin-LikeCysteine-Rich Repeat (Vwc Module) From Collagen Iia" 100.00 73 100 100 10e-41 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 "alpha 1 type II collagen isoform 1" 10 CYS SG "alpha 1 type II collagen isoform 1" 33 CYS SG single disulfide "alpha 1 type II collagen isoform 1" 28 CYS SG "alpha 1 type II collagen isoform 1" 61 CYS SG single disulfide "alpha 1 type II collagen isoform 1" 31 CYS SG "alpha 1 type II collagen isoform 1" 40 CYS SG single disulfide "alpha 1 type II collagen isoform 1" 45 CYS SG "alpha 1 type II collagen isoform 1" 62 CYS SG single disulfide "alpha 1 type II collagen isoform 1" 51 CYS SG "alpha 1 type II collagen isoform 1" 65 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 $collagen 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 _Vector_name $collagen 'recombinant technology' 'Pichia pastoris' Pichia pastoris GS115 PPICK9K-CRCOLIIA 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 $collagen 0.8 mM "[U-15N]" 'phosphate buffer' 50 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $collagen 0.8 mM "[U-15N]" 'phosphate buffer' 50 mM . NaN3 0.02 % . D2O 99.9 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $collagen 0.8 mM "[U-13C; U-15N]" 'phosphate buffer' 50 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "structure solution" "refinement" stop_ _Details "Guntert, P." save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer GE _Model Omega _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-separated NOESY HMQC-J 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 298 . K 'ionic strength' 50 . mM pressure 1 . atm 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 water H 1 . ppm 4.75 . . . . . 1.0 ? N 15 . ppm 39.04 . . . . . 1.0 ? C 13 . ppm 76.01 . . . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "alpha 1 type II collagen isoform 1" 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 TYR HA H 4.23 0.03 1 2 1 TYR HD2 H 7.02 0.03 3 3 1 TYR HE2 H 6.71 0.03 3 4 2 VAL CA C 62.06 0.3 1 5 2 VAL N N 119.44 0.3 1 6 2 VAL H H 8.27 0.03 1 7 2 VAL HA H 4.05 0.03 1 8 2 VAL HB H 2.17 0.03 1 9 2 VAL HG1 H 0.83 0.03 4 10 3 GLU CA C 56.40 0.3 1 11 3 GLU CB C 30.13 0.3 1 12 3 GLU N N 124.53 0.3 1 13 3 GLU H H 8.42 0.03 1 14 3 GLU HA H 4.15 0.03 1 15 3 GLU HB2 H 1.92 0.03 2 16 3 GLU HG2 H 1.86 0.03 2 17 4 PHE CA C 57.98 0.3 1 18 4 PHE CB C 39.14 0.3 1 19 4 PHE N N 121.63 0.3 1 20 4 PHE H H 8.28 0.03 1 21 4 PHE HA H 4.51 0.03 1 22 4 PHE HB2 H 2.98 0.03 2 23 4 PHE HB3 H 3.01 0.03 2 24 4 PHE HD2 H 7.12 0.03 3 25 4 PHE HE2 H 7.21 0.03 3 26 5 GLN CA C 54.83 0.3 1 27 5 GLN CB C 29.45 0.3 1 28 5 GLN N N 123.39 0.3 1 29 5 GLN H H 8.26 0.03 1 30 5 GLN HA H 4.24 0.03 1 31 5 GLN HB2 H 1.85 0.03 2 32 5 GLN HB3 H 1.96 0.03 2 33 5 GLN HG2 H 2.22 0.03 2 34 5 GLN HG3 H 2.25 0.03 2 35 5 GLN HE21 H 6.88 0.03 2 36 5 GLN HE22 H 7.12 0.03 2 37 6 GLU CA C 57.19 0.3 1 38 6 GLU CB C 29.78 0.3 1 39 6 GLU C C 177.41 0.3 1 40 6 GLU N N 122.33 0.3 1 41 6 GLU H H 8.39 0.03 1 42 6 GLU HA H 4.04 0.03 1 43 6 GLU HB2 H 1.93 0.03 2 44 6 GLU HB3 H 1.99 0.03 2 45 6 GLU HG2 H 2.26 0.03 2 46 7 ALA CA C 53.75 0.3 1 47 7 ALA CB C 18.93 0.3 1 48 7 ALA C C 178.62 0.3 1 49 7 ALA N N 124.70 0.3 1 50 7 ALA H H 8.49 0.03 1 51 7 ALA HA H 4.25 0.03 1 52 7 ALA HB H 1.37 0.03 1 53 8 GLY CA C 46.00 0.3 1 54 8 GLY C C 172.31 0.3 1 55 8 GLY N N 110.60 0.3 1 56 8 GLY H H 8.71 0.03 1 57 8 GLY HA2 H 3.58 0.03 2 58 8 GLY HA3 H 3.93 0.03 2 59 9 SER CA C 58.51 0.3 1 60 9 SER CB C 64.79 0.3 1 61 9 SER C C 173.72 0.3 1 62 9 SER N N 111.98 0.3 1 63 9 SER H H 7.56 0.03 1 64 9 SER HA H 4.63 0.03 1 65 9 SER HB2 H 4.09 0.03 2 66 10 CYS CA C 56.70 0.3 1 67 10 CYS CB C 45.07 0.3 1 68 10 CYS C C 174.29 0.3 1 69 10 CYS N N 115.31 0.3 1 70 10 CYS H H 9.13 0.03 1 71 10 CYS HA H 5.03 0.03 1 72 10 CYS HB2 H 2.61 0.03 2 73 10 CYS HB3 H 3.11 0.03 2 74 11 VAL CA C 60.17 0.3 1 75 11 VAL CB C 38.51 0.3 1 76 11 VAL C C 174.38 0.3 1 77 11 VAL N N 120.13 0.3 1 78 11 VAL H H 8.41 0.03 1 79 11 VAL HA H 5.02 0.03 1 80 11 VAL HB H 1.82 0.03 1 81 11 VAL HG1 H 0.75 0.03 4 82 11 VAL HG2 H 0.73 0.03 4 83 12 GLN CA C 55.74 0.3 1 84 12 GLN CB C 34.20 0.3 1 85 12 GLN C C 174.72 0.3 1 86 12 GLN N N 124.88 0.3 1 87 12 GLN H H 8.84 0.03 1 88 12 GLN HA H 4.60 0.03 1 89 12 GLN HB2 H 2.23 0.03 2 90 12 GLN HB3 H 2.48 0.03 2 91 12 GLN HG2 H 1.99 0.03 2 92 12 GLN NE2 N 111.83 0.3 1 93 12 GLN HE21 H 6.24 0.03 2 94 12 GLN HE22 H 8.16 0.03 2 95 13 ASP CA C 55.71 0.3 1 96 13 ASP CB C 39.80 0.3 1 97 13 ASP C C 175.47 0.3 1 98 13 ASP N N 129.52 0.3 1 99 13 ASP H H 9.62 0.03 1 100 13 ASP HA H 4.31 0.03 1 101 13 ASP HB2 H 2.67 0.03 2 102 13 ASP HB3 H 2.98 0.03 2 103 14 GLY CA C 45.44 0.3 1 104 14 GLY C C 173.18 0.3 1 105 14 GLY N N 103.36 0.3 1 106 14 GLY H H 8.35 0.03 1 107 14 GLY HA2 H 3.49 0.03 2 108 14 GLY HA3 H 4.07 0.03 2 109 15 GLN CA C 53.82 0.3 1 110 15 GLN CB C 30.09 0.3 1 111 15 GLN C C 172.74 0.3 1 112 15 GLN N N 120.68 0.3 1 113 15 GLN H H 7.79 0.03 1 114 15 GLN HA H 4.30 0.03 1 115 15 GLN HB2 H 1.66 0.03 2 116 15 GLN HB3 H 2.00 0.03 2 117 15 GLN HG2 H 1.87 0.03 2 118 15 GLN HE21 H 5.88 0.03 2 119 15 GLN HE22 H 5.92 0.03 2 120 16 ARG CA C 54.77 0.3 1 121 16 ARG C C 174.40 0.3 1 122 16 ARG N N 122.07 0.3 1 123 16 ARG H H 7.93 0.03 1 124 16 ARG HA H 4.87 0.03 1 125 16 ARG HB2 H 1.34 0.03 2 126 16 ARG HB3 H 1.39 0.03 2 127 16 ARG HG2 H 1.30 0.03 2 128 16 ARG HG3 H 1.26 0.03 2 129 16 ARG HD2 H 2.81 0.03 2 130 16 ARG HD3 H 2.88 0.03 2 131 17 TYR CA C 57.22 0.3 1 132 17 TYR CB C 42.41 0.3 1 133 17 TYR C C 174.54 0.3 1 134 17 TYR N N 122.72 0.3 1 135 17 TYR H H 8.73 0.03 1 136 17 TYR HA H 4.31 0.03 1 137 17 TYR HB2 H 1.82 0.03 2 138 17 TYR HB3 H 2.87 0.03 2 139 17 TYR HD2 H 6.17 0.03 3 140 17 TYR HE2 H 5.88 0.03 3 141 18 ASN CA C 52.45 0.3 1 142 18 ASN CB C 39.95 0.3 1 143 18 ASN C C 175.52 0.3 1 144 18 ASN N N 120.57 0.3 1 145 18 ASN H H 9.04 0.03 1 146 18 ASN HA H 4.62 0.03 1 147 18 ASN HB2 H 2.66 0.03 2 148 18 ASN HB3 H 2.71 0.03 2 149 18 ASN ND2 N 113.69 0.3 1 150 18 ASN HD21 H 7.89 0.03 2 151 18 ASN HD22 H 6.88 0.03 2 152 19 ASP CA C 57.35 0.3 1 153 19 ASP CB C 40.81 0.3 1 154 19 ASP C C 177.20 0.3 1 155 19 ASP N N 120.07 0.3 1 156 19 ASP H H 8.65 0.03 1 157 19 ASP HA H 4.32 0.03 1 158 19 ASP HB2 H 2.42 0.03 2 159 19 ASP HB3 H 2.75 0.03 2 160 20 LYS CA C 58.70 0.3 1 161 20 LYS CB C 29.77 0.3 1 162 20 LYS N N 120.04 0.3 1 163 20 LYS H H 9.10 0.03 1 164 20 LYS HA H 3.90 0.03 1 165 20 LYS HB2 H 2.01 0.03 2 166 20 LYS HB3 H 2.45 0.03 2 167 20 LYS HG2 H 1.37 0.03 2 168 20 LYS HD2 H 1.66 0.03 2 169 20 LYS HE2 H 2.97 0.03 2 170 21 ASP CA C 56.22 0.3 1 171 21 ASP CB C 41.62 0.3 1 172 21 ASP C C 174.39 0.3 1 173 21 ASP N N 121.84 0.3 1 174 21 ASP H H 8.50 0.03 1 175 21 ASP HA H 4.72 0.03 1 176 21 ASP HB2 H 2.89 0.03 2 177 21 ASP HB3 H 3.33 0.03 2 178 22 VAL CA C 60.34 0.3 1 179 22 VAL CB C 35.07 0.3 1 180 22 VAL CG1 C 21.26 0.3 2 181 22 VAL C C 176.12 0.3 1 182 22 VAL N N 116.70 0.3 1 183 22 VAL H H 7.95 0.03 1 184 22 VAL HA H 5.24 0.03 1 185 22 VAL HB H 1.89 0.03 1 186 22 VAL HG1 H 0.99 0.03 4 187 22 VAL HG2 H 0.86 0.03 4 188 23 TRP CA C 56.95 0.3 1 189 23 TRP CB C 32.19 0.3 1 190 23 TRP C C 172.32 0.3 1 191 23 TRP N N 127.70 0.3 1 192 23 TRP H H 8.99 0.03 1 193 23 TRP HA H 4.97 0.03 1 194 23 TRP HB2 H 3.02 0.03 2 195 23 TRP HB3 H 3.24 0.03 2 196 23 TRP NE1 N 126.35 0.3 1 197 23 TRP HD1 H 6.53 0.03 1 198 23 TRP HE3 H 6.60 0.03 1 199 23 TRP HE1 H 9.70 0.03 1 200 23 TRP HZ3 H 6.49 0.03 1 201 23 TRP HZ2 H 6.44 0.03 1 202 23 TRP HH2 H 6.19 0.03 1 203 24 LYS CA C 52.69 0.3 1 204 24 LYS N N 117.90 0.3 1 205 24 LYS H H 8.50 0.03 1 206 24 LYS HA H 5.43 0.03 1 207 24 LYS HB2 H 2.00 0.03 2 208 24 LYS HG2 H 1.45 0.03 2 209 24 LYS HG3 H 1.48 0.03 2 210 24 LYS HD2 H 1.60 0.03 2 211 24 LYS HE2 H 2.98 0.03 2 212 24 LYS HE3 H 3.06 0.03 2 213 25 PRO CA C 64.19 0.3 1 214 25 PRO CB C 32.30 0.3 1 215 25 PRO CD C 50.72 0.3 1 216 25 PRO HA H 4.62 0.03 1 217 25 PRO HB2 H 2.17 0.03 2 218 25 PRO HB3 H 2.50 0.03 2 219 25 PRO HG2 H 1.90 0.03 2 220 25 PRO HG3 H 1.95 0.03 2 221 25 PRO HD2 H 3.15 0.03 2 222 25 PRO HD3 H 3.90 0.03 2 223 26 GLU CA C 53.88 0.3 1 224 26 GLU N N 113.10 0.3 1 225 26 GLU H H 7.56 0.03 1 226 26 GLU HA H 4.63 0.03 1 227 26 GLU HB2 H 1.87 0.03 2 228 26 GLU HG2 H 2.13 0.03 2 229 26 GLU HG3 H 2.29 0.03 2 230 27 PRO CA C 66.58 0.3 1 231 27 PRO CB C 32.17 0.3 1 232 27 PRO CD C 50.08 0.3 1 233 27 PRO C C 177.45 0.3 1 234 27 PRO HA H 4.06 0.03 1 235 27 PRO HB2 H 1.71 0.03 2 236 27 PRO HB3 H 1.91 0.03 2 237 27 PRO HG2 H 2.19 0.03 2 238 27 PRO HG3 H 1.99 0.03 2 239 27 PRO HD2 H 3.71 0.03 2 240 27 PRO HD3 H 3.70 0.03 2 241 28 CYS CA C 53.40 0.3 1 242 28 CYS CB C 41.41 0.3 1 243 28 CYS C C 173.70 0.3 1 244 28 CYS N N 108.80 0.3 1 245 28 CYS H H 8.43 0.03 1 246 28 CYS HA H 4.85 0.03 1 247 28 CYS HB2 H 2.94 0.03 2 248 28 CYS HB3 H 3.73 0.03 2 249 29 ARG CA C 55.40 0.3 1 250 29 ARG C C 175.55 0.3 1 251 29 ARG N N 123.39 0.3 1 252 29 ARG H H 7.84 0.03 1 253 29 ARG HA H 5.11 0.03 1 254 29 ARG HB2 H 1.55 0.03 2 255 29 ARG HG2 H 1.44 0.03 2 256 29 ARG HD2 H 2.98 0.03 2 257 29 ARG HD3 H 3.06 0.03 2 258 30 ILE CA C 59.30 0.3 1 259 30 ILE C C 174.11 0.3 1 260 30 ILE N N 120.29 0.3 1 261 30 ILE H H 8.51 0.03 1 262 30 ILE HA H 4.63 0.03 1 263 30 ILE HB H 1.42 0.03 1 264 30 ILE HG2 H 0.74 0.03 1 265 30 ILE HD1 H 0.74 0.03 1 266 31 CYS CA C 54.49 0.3 1 267 31 CYS CB C 47.49 0.3 1 268 31 CYS C C 169.71 0.3 1 269 31 CYS N N 125.10 0.3 1 270 31 CYS H H 8.84 0.03 1 271 31 CYS HA H 5.13 0.03 1 272 31 CYS HB2 H 0.48 0.03 2 273 31 CYS HB3 H 1.42 0.03 2 274 32 VAL CA C 58.57 0.3 1 275 32 VAL CB C 36.10 0.3 1 276 32 VAL C C 173.71 0.3 1 277 32 VAL N N 116.53 0.3 1 278 32 VAL H H 8.29 0.03 1 279 32 VAL HA H 5.04 0.03 1 280 32 VAL HB H 1.83 0.03 1 281 32 VAL HG1 H 0.84 0.03 4 282 32 VAL HG2 H 0.82 0.03 4 283 33 CYS CA C 53.22 0.3 1 284 33 CYS CB C 38.86 0.3 1 285 33 CYS C C 173.67 0.3 1 286 33 CYS N N 122.14 0.3 1 287 33 CYS H H 8.15 0.03 1 288 33 CYS HA H 5.29 0.03 1 289 33 CYS HB2 H 3.02 0.03 2 290 33 CYS HB3 H 3.48 0.03 2 291 34 ASP CA C 52.24 0.3 1 292 34 ASP CB C 38.71 0.3 1 293 34 ASP C C 176.17 0.3 1 294 34 ASP N N 130.42 0.3 1 295 34 ASP H H 9.49 0.03 1 296 34 ASP HA H 5.26 0.03 1 297 34 ASP HB2 H 2.35 0.03 2 298 34 ASP HB3 H 2.92 0.03 2 299 35 THR CA C 62.04 0.3 1 300 35 THR CB C 68.01 0.3 1 301 35 THR C C 175.07 0.3 1 302 35 THR N N 120.87 0.3 1 303 35 THR H H 9.50 0.03 1 304 35 THR HA H 4.33 0.03 1 305 35 THR HB H 3.68 0.03 1 306 35 THR HG2 H 1.30 0.03 1 307 36 GLY CA C 45.51 0.3 1 308 36 GLY C C 174.65 0.3 1 309 36 GLY N N 106.05 0.3 1 310 36 GLY H H 6.96 0.03 1 311 36 GLY HA2 H 3.83 0.03 2 312 36 GLY HA3 H 4.26 0.03 2 313 37 THR CA C 62.78 0.3 1 314 37 THR CB C 70.96 0.3 1 315 37 THR C C 172.24 0.3 1 316 37 THR N N 119.68 0.3 1 317 37 THR H H 7.98 0.03 1 318 37 THR HA H 4.47 0.03 1 319 37 THR HB H 4.14 0.03 1 320 37 THR HG2 H 1.18 0.03 1 321 38 VAL CA C 62.71 0.3 1 322 38 VAL CB C 32.30 0.3 1 323 38 VAL CG1 C 23.67 0.3 2 324 38 VAL C C 175.19 0.3 1 325 38 VAL N N 127.68 0.3 1 326 38 VAL H H 8.81 0.03 1 327 38 VAL HA H 4.58 0.03 1 328 38 VAL HB H 2.09 0.03 1 329 38 VAL HG1 H 1.11 0.03 4 330 38 VAL HG2 H 0.95 0.03 4 331 39 LEU CA C 54.18 0.3 1 332 39 LEU CB C 43.36 0.3 1 333 39 LEU N N 130.82 0.3 1 334 39 LEU H H 8.83 0.03 1 335 39 LEU HA H 4.73 0.03 1 336 39 LEU HB2 H 1.66 0.03 2 337 39 LEU HB3 H 1.49 0.03 2 338 39 LEU HG H 1.46 0.03 1 339 39 LEU HD1 H 0.89 0.03 4 340 39 LEU HD2 H 0.84 0.03 4 341 40 CYS CA C 54.97 0.3 1 342 40 CYS CB C 48.01 0.3 1 343 40 CYS C C 172.39 0.3 1 344 40 CYS N N 121.10 0.3 1 345 40 CYS H H 8.62 0.03 1 346 40 CYS HA H 5.63 0.03 1 347 40 CYS HB2 H 2.42 0.03 2 348 40 CYS HB3 H 2.95 0.03 2 349 41 ASP CA C 44.98 0.3 1 350 41 ASP CB C 45.16 0.3 1 351 41 ASP N N 121.35 0.3 1 352 41 ASP H H 9.09 0.03 1 353 41 ASP HA H 4.87 0.03 1 354 41 ASP HB2 H 2.31 0.03 2 355 41 ASP HB3 H 2.49 0.03 2 356 42 ASP CA C 55.38 0.3 1 357 42 ASP CB C 42.02 0.3 1 358 42 ASP N N 120.14 0.3 1 359 42 ASP H H 8.41 0.03 1 360 42 ASP HA H 5.07 0.03 1 361 42 ASP HB2 H 2.36 0.03 2 362 42 ASP HB3 H 2.59 0.03 2 363 43 ILE CA C 62.13 0.3 1 364 43 ILE CB C 38.40 0.3 1 365 43 ILE C C 174.44 0.3 1 366 43 ILE N N 123.87 0.3 1 367 43 ILE H H 8.14 0.03 1 368 43 ILE HA H 3.82 0.03 1 369 43 ILE HB H 1.77 0.03 1 370 43 ILE HG2 H 0.82 0.03 1 371 43 ILE HG12 H 1.00 0.03 2 372 43 ILE HG13 H 1.39 0.03 2 373 43 ILE HD1 H 0.75 0.03 1 374 44 ILE CA C 59.99 0.3 1 375 44 ILE CB C 41.80 0.3 1 376 44 ILE C C 176.35 0.3 1 377 44 ILE N N 127.20 0.3 1 378 44 ILE H H 8.34 0.03 1 379 44 ILE HA H 4.22 0.03 1 380 44 ILE HB H 1.78 0.03 1 381 44 ILE HG2 H 0.79 0.03 1 382 44 ILE HG12 H 1.18 0.03 2 383 44 ILE HG13 H 1.42 0.03 2 384 44 ILE HD1 H 0.82 0.03 1 385 45 CYS CA C 52.70 0.3 1 386 45 CYS CB C 38.03 0.3 1 387 45 CYS C C 175.11 0.3 1 388 45 CYS N N 126.01 0.3 1 389 45 CYS H H 8.75 0.03 1 390 45 CYS HA H 4.90 0.03 1 391 45 CYS HB2 H 2.62 0.03 1 392 45 CYS HB3 H 3.33 0.03 1 393 46 GLU CA C 56.12 0.3 1 394 46 GLU CB C 30.00 0.3 1 395 46 GLU C C 176.20 0.3 1 396 46 GLU N N 123.57 0.3 1 397 46 GLU H H 8.81 0.03 1 398 46 GLU HA H 4.27 0.03 1 399 46 GLU HB2 H 2.00 0.03 2 400 46 GLU HB3 H 1.90 0.03 2 401 46 GLU HG2 H 2.29 0.03 2 402 47 ASP CA C 55.06 0.3 1 403 47 ASP CB C 40.78 0.3 1 404 47 ASP N N 122.86 0.3 1 405 47 ASP H H 8.61 0.03 1 406 47 ASP HA H 4.43 0.03 1 407 47 ASP HB2 H 2.60 0.03 2 408 47 ASP HB3 H 2.57 0.03 2 409 48 VAL CA C 61.99 0.3 1 410 48 VAL CB C 32.75 0.3 1 411 48 VAL C C 176.13 0.3 1 412 48 VAL N N 121.39 0.3 1 413 48 VAL H H 8.34 0.03 1 414 48 VAL HA H 4.22 0.03 1 415 48 VAL HB H 2.10 0.03 1 416 48 VAL HG1 H 0.86 0.03 4 417 49 LYS CA C 56.62 0.3 1 418 49 LYS C C 176.47 0.3 1 419 49 LYS N N 123.78 0.3 1 420 49 LYS H H 8.45 0.03 1 421 49 LYS HA H 4.31 0.03 1 422 49 LYS HB2 H 1.76 0.03 2 423 49 LYS HB3 H 1.81 0.03 2 424 49 LYS HG2 H 1.36 0.03 2 425 49 LYS HG3 H 1.37 0.03 2 426 49 LYS HD2 H 2.45 0.03 2 427 49 LYS HE2 H 2.98 0.03 2 428 49 LYS HE3 H 3.07 0.03 2 429 50 ASP CA C 54.68 0.3 1 430 50 ASP CB C 40.08 0.3 1 431 50 ASP C C 174.42 0.3 1 432 50 ASP N N 117.66 0.3 1 433 50 ASP H H 8.37 0.03 1 434 50 ASP HA H 4.47 0.03 1 435 50 ASP HB2 H 2.62 0.03 2 436 50 ASP HB3 H 2.75 0.03 2 437 51 CYS CA C 55.73 0.3 1 438 51 CYS CB C 43.76 0.3 1 439 51 CYS N N 116.02 0.3 1 440 51 CYS H H 7.76 0.03 1 441 51 CYS HA H 4.73 0.03 1 442 51 CYS HB2 H 3.14 0.03 2 443 52 LEU CA C 57.12 0.3 1 444 52 LEU CB C 42.43 0.3 1 445 52 LEU C C 177.65 0.3 1 446 52 LEU N N 125.82 0.3 1 447 52 LEU H H 8.75 0.03 1 448 52 LEU HA H 4.21 0.03 1 449 52 LEU HB2 H 1.67 0.03 2 450 52 LEU HG H 1.57 0.03 1 451 52 LEU HD1 H 0.91 0.03 4 452 52 LEU HD2 H 0.86 0.03 4 453 53 SER CA C 54.84 0.3 1 454 53 SER CB C 63.63 0.3 1 455 53 SER N N 110.93 0.3 1 456 53 SER H H 7.77 0.03 1 457 53 SER HA H 4.80 0.03 1 458 53 SER HB2 H 3.59 0.03 2 459 53 SER HB3 H 3.89 0.03 2 460 54 PRO CA C 63.66 0.3 1 461 54 PRO CB C 32.98 0.3 1 462 54 PRO CD C 50.17 0.3 1 463 54 PRO C C 175.98 0.3 1 464 54 PRO HA H 4.77 0.03 1 465 54 PRO HB2 H 1.77 0.03 2 466 54 PRO HB3 H 1.95 0.03 2 467 54 PRO HG2 H 1.88 0.03 2 468 54 PRO HD2 H 3.30 0.03 2 469 54 PRO HD3 H 3.59 0.03 2 470 55 GLU CA C 54.61 0.3 1 471 55 GLU CB C 33.80 0.3 1 472 55 GLU N N 118.14 0.3 1 473 55 GLU H H 8.63 0.03 1 474 55 GLU HA H 4.70 0.03 1 475 55 GLU HB2 H 1.78 0.03 2 476 55 GLU HB3 H 2.07 0.03 2 477 55 GLU HG2 H 1.92 0.03 2 478 56 ILE CA C 59.19 0.3 1 479 56 ILE CB C 38.86 0.3 1 480 56 ILE CG1 C 28.25 0.3 2 481 56 ILE CG2 C 13.32 0.3 2 482 56 ILE N N 124.26 0.3 1 483 56 ILE H H 8.80 0.03 1 484 56 ILE HA H 4.45 0.03 1 485 56 ILE HB H 1.66 0.03 1 486 56 ILE HG2 H 0.59 0.03 1 487 56 ILE HG12 H 0.86 0.03 2 488 56 ILE HG13 H 1.54 0.03 2 489 56 ILE HD1 H 0.47 0.03 1 490 57 PRO CA C 62.06 0.3 1 491 57 PRO CB C 32.01 0.3 1 492 57 PRO CD C 52.32 0.3 1 493 57 PRO C C 176.28 0.3 1 494 57 PRO HA H 4.38 0.03 1 495 57 PRO HB2 H 1.63 0.03 2 496 57 PRO HB3 H 2.39 0.03 2 497 57 PRO HG2 H 1.85 0.03 2 498 57 PRO HG3 H 2.01 0.03 2 499 57 PRO HD2 H 3.43 0.03 2 500 57 PRO HD3 H 4.29 0.03 2 501 58 PHE CA C 60.38 0.3 1 502 58 PHE CB C 38.61 0.3 1 503 58 PHE C C 177.37 0.3 1 504 58 PHE N N 121.58 0.3 1 505 58 PHE H H 8.51 0.03 1 506 58 PHE HA H 4.23 0.03 1 507 58 PHE HB2 H 2.88 0.03 2 508 58 PHE HB3 H 3.22 0.03 2 509 58 PHE HD2 H 7.27 0.03 3 510 58 PHE HE2 H 7.38 0.03 3 511 58 PHE HZ H 7.34 0.03 1 512 59 GLY CA C 44.91 0.3 1 513 59 GLY C C 173.42 0.3 1 514 59 GLY N N 114.77 0.3 1 515 59 GLY H H 8.32 0.03 1 516 59 GLY HA2 H 3.26 0.03 2 517 59 GLY HA3 H 3.90 0.03 2 518 60 GLU CA C 54.25 0.3 1 519 60 GLU C C 174.51 0.3 1 520 60 GLU N N 117.83 0.3 1 521 60 GLU H H 7.92 0.03 1 522 60 GLU HA H 4.55 0.03 1 523 60 GLU HB2 H 1.84 0.03 2 524 60 GLU HG2 H 2.02 0.03 2 525 60 GLU HG3 H 2.18 0.03 2 526 61 CYS CA C 57.83 0.3 1 527 61 CYS C C 175.07 0.3 1 528 61 CYS N N 115.20 0.3 1 529 61 CYS H H 8.23 0.03 1 530 61 CYS HA H 4.26 0.03 1 531 61 CYS HB2 H 2.99 0.03 2 532 61 CYS HB3 H 3.07 0.03 2 533 62 CYS CA C 51.17 0.3 1 534 62 CYS CB C 38.45 0.3 1 535 62 CYS N N 114.27 0.3 1 536 62 CYS H H 7.88 0.03 1 537 62 CYS HA H 5.19 0.03 1 538 62 CYS HB2 H 2.56 0.03 2 539 62 CYS HB3 H 3.44 0.03 2 540 63 PRO CA C 62.48 0.3 1 541 63 PRO CB C 32.65 0.3 1 542 63 PRO CD C 50.73 0.3 1 543 63 PRO C C 175.69 0.3 1 544 63 PRO HA H 4.52 0.03 1 545 63 PRO HB2 H 1.68 0.03 2 546 63 PRO HG2 H 2.01 0.03 2 547 63 PRO HG3 H 2.06 0.03 2 548 63 PRO HD2 H 3.77 0.03 2 549 63 PRO HD3 H 3.85 0.03 2 550 64 ILE CA C 59.48 0.3 1 551 64 ILE CB C 42.23 0.3 1 552 64 ILE C C 174.78 0.3 1 553 64 ILE N N 115.69 0.3 1 554 64 ILE H H 8.83 0.03 1 555 64 ILE HA H 4.55 0.03 1 556 64 ILE HB H 1.85 0.03 1 557 64 ILE HG2 H 0.87 0.03 1 558 64 ILE HG12 H 1.10 0.03 2 559 64 ILE HG13 H 1.30 0.03 2 560 64 ILE HD1 H 0.76 0.03 1 561 65 CYS CA C 52.94 0.3 1 562 65 CYS CB C 41.39 0.3 1 563 65 CYS N N 121.62 0.3 1 564 65 CYS H H 8.89 0.03 1 565 65 CYS HA H 5.27 0.03 1 566 65 CYS HB2 H 2.70 0.03 2 567 65 CYS HB3 H 3.28 0.03 2 568 66 PRO CA C 63.75 0.3 1 569 66 PRO CB C 32.30 0.3 1 570 66 PRO CD C 51.92 0.3 1 571 66 PRO HA H 4.29 0.03 1 572 66 PRO HB2 H 1.95 0.03 2 573 66 PRO HG2 H 2.08 0.03 2 574 66 PRO HD2 H 3.78 0.03 2 575 66 PRO HD3 H 3.95 0.03 2 576 67 ALA CA C 52.96 0.3 1 577 67 ALA N N 122.86 0.3 1 578 67 ALA H H 8.33 0.03 1 579 67 ALA HA H 4.33 0.03 1 580 67 ALA HB H 1.38 0.03 1 581 68 ASP CA C 54.37 0.3 1 582 68 ASP CB C 41.28 0.3 1 583 68 ASP N N 118.11 0.3 1 584 68 ASP H H 8.18 0.03 1 585 68 ASP HA H 4.56 0.03 1 586 68 ASP HB2 H 2.58 0.03 2 587 68 ASP HB3 H 2.63 0.03 2 588 69 LEU CA C 55.38 0.3 1 589 69 LEU N N 121.92 0.3 1 590 69 LEU H H 7.97 0.03 1 591 69 LEU HA H 4.28 0.03 1 592 69 LEU HB2 H 1.41 0.03 2 593 69 LEU HB3 H 1.50 0.03 2 594 69 LEU HG H 1.65 0.03 1 595 69 LEU HD1 H 0.90 0.03 4 596 69 LEU HD2 H 0.85 0.03 4 stop_ save_