data_7306
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
R21A Spc-SH3 bound
;
_BMRB_accession_number 7306
_BMRB_flat_file_name bmr7306.str
_Entry_type original
_Submission_date 2006-09-28
_Accession_date 2006-09-28
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'The R21A mutant of the alpha-spectrin SH3 domain (R21A Spc-SH3) in its P41-bound form'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'van Nuland' Nico A.J. .
2 Casares Salvador . .
3 AB Eiso . .
4 Eshuis Henk . .
5 Lopez-Mayorga Obdulio . .
6 Conejero-Lara Francisco . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 389
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-05-04 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
7305 'R21A Spc-SH3 free'
stop_
_Original_release_date 2007-05-04
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding the determinants of binding affinity by comparison with Abl-SH3'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17407569
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Casares Salvador . .
2 AB Eiso . .
3 Eshuis Henk . .
4 Lopez-Mayorga Obdulio . .
5 'van Nuland' Nico A.J. .
6 Conejero-Lara Francisco . .
stop_
_Journal_abbreviation 'BMC Struct. Biol.'
_Journal_volume 7
_Journal_issue 22
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year 2007
_Details .
loop_
_Keyword
NMR
'protein structure'
SH3
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'R21A Spc-SH3 monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'R21A Spc-SH3 monomer' $bound_R21A_Spc-SH3_domain
polyproline_ligand $polyproline_ligand
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state protein
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Biological_function
'signalling protein'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_bound_R21A_Spc-SH3_domain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'R21A Spc-SH3 bound'
_Molecular_mass .
_Mol_thiol_state 'not present'
loop_
_Biological_function
'signalling protein'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 62
_Mol_residue_sequence
;
MDETGKELVLALYDYQEKSP
AEVTMKKGDILTLLNSTNKD
WWKVEVNDRQGFVPAAYVKK
LD
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ASP 3 GLU 4 THR 5 GLY
6 LYS 7 GLU 8 LEU 9 VAL 10 LEU
11 ALA 12 LEU 13 TYR 14 ASP 15 TYR
16 GLN 17 GLU 18 LYS 19 SER 20 PRO
21 ALA 22 GLU 23 VAL 24 THR 25 MET
26 LYS 27 LYS 28 GLY 29 ASP 30 ILE
31 LEU 32 THR 33 LEU 34 LEU 35 ASN
36 SER 37 THR 38 ASN 39 LYS 40 ASP
41 TRP 42 TRP 43 LYS 44 VAL 45 GLU
46 VAL 47 ASN 48 ASP 49 ARG 50 GLN
51 GLY 52 PHE 53 VAL 54 PRO 55 ALA
56 ALA 57 TYR 58 VAL 59 LYS 60 LYS
61 LEU 62 ASP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_polyproline_ligand
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common p41-SH3
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 11
_Mol_residue_sequence XAPSYSPPPPP
loop_
_Residue_seq_code
_Residue_label
1 ACE 2 ALA 3 PRO 4 SER 5 TYR
6 SER 7 PRO 8 PRO 9 PRO 10 PRO
11 PRO
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_ACE
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'ACETYL GROUP'
_BMRB_code .
_PDB_code ACE
_Standard_residue_derivative .
_Molecular_mass 44.053
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Sep 30 14:40:27 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
O O O . 0 . ?
CH3 CH3 C . 0 . ?
H H H . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 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
DOUB C O ? ?
SING C CH3 ? ?
SING C H ? ?
SING CH3 H1 ? ?
SING CH3 H2 ? ?
SING CH3 H3 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$bound_R21A_Spc-SH3_domain Chicken 9031 Eukaryota Metazoa Gallus gallus
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
$bound_R21A_Spc-SH3_domain 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$bound_R21A_Spc-SH3_domain 2 mM .
$polyproline_ligand 5.2 mM .
H2O 90 % .
D2O 10 % .
d5-glycine 20 mM .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name NMRView
_Version 5
_Details 'Processing using NMRPIPE, analysis using NMRVIEW'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 750MHz
_Details 'Bruker DRX 750 MHz spectrometer, TXI-XYZ probe'
save_
#############################
# NMR applied experiments #
#############################
save_2D_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label $sample_2
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_2
save_
save_2D_TOCSY
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details '2 mM R21A SH3-SH3 sample in 0.500 ml 90% H2O/10% D2O, 20 mM d5-glycine at pH 3.5, 300 K'
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 3.5 0.05 pH
temperature 300 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$software_1
stop_
loop_
_Experiment_label
'2D TOCSY'
stop_
loop_
_Sample_label
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 'R21A Spc-SH3 monomer'
_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 1 1 MET HA H 4.132 0.005 1
2 1 1 MET HB2 H 2.169 0.005 1
3 1 1 MET HB3 H 2.169 0.005 1
4 1 1 MET HG2 H 2.57 0.005 2
5 1 1 MET HG3 H 2.619 0.005 2
6 2 2 ASP H H 8.89 0.005 1
7 2 2 ASP HA H 4.742 0.005 1
8 2 2 ASP HB2 H 2.88 0.005 2
9 2 2 ASP HB3 H 2.786 0.005 2
10 3 3 GLU H H 8.625 0.005 1
11 3 3 GLU HA H 4.458 0.005 1
12 3 3 GLU HB2 H 2.178 0.005 2
13 3 3 GLU HB3 H 1.963 0.005 2
14 3 3 GLU HG2 H 2.458 0.005 2
15 3 3 GLU HG3 H 2.459 0.005 2
16 4 4 THR H H 8.226 0.005 1
17 4 4 THR HA H 4.289 0.005 1
18 4 4 THR HB H 4.224 0.005 1
19 4 4 THR HG2 H 1.209 0.005 1
20 5 5 GLY H H 8.432 0.005 1
21 5 5 GLY HA2 H 3.961 0.005 1
22 5 5 GLY HA3 H 3.961 0.005 1
23 6 6 LYS H H 8.026 0.005 1
24 6 6 LYS HA H 4.38 0.005 1
25 6 6 LYS HB2 H 1.803 0.005 2
26 6 6 LYS HB3 H 1.691 0.005 2
27 6 6 LYS HG2 H 1.403 0.005 2
28 6 6 LYS HG3 H 1.333 0.005 2
29 6 6 LYS HD2 H 1.691 0.005 1
30 6 6 LYS HD3 H 1.691 0.005 1
31 6 6 LYS HE2 H 2.981 0.005 1
32 6 6 LYS HE3 H 2.981 0.005 1
33 7 7 GLU H H 8.671 0.005 1
34 7 7 GLU HA H 4.521 0.005 1
35 7 7 GLU HB2 H 2.057 0.005 2
36 7 7 GLU HB3 H 2.017 0.005 2
37 7 7 GLU HG2 H 2.375 0.005 2
38 7 7 GLU HG3 H 2.488 0.005 2
39 8 8 LEU H H 8.353 0.005 1
40 8 8 LEU HA H 5.414 0.005 1
41 8 8 LEU HB2 H 1.337 0.005 1
42 8 8 LEU HB3 H 1.337 0.005 1
43 8 8 LEU HG H 1.674 0.005 1
44 8 8 LEU HD1 H 0.844 0.005 4
45 8 8 LEU HD2 H 0.775 0.005 4
46 9 9 VAL H H 9.175 0.005 1
47 9 9 VAL HA H 5.22 0.005 1
48 9 9 VAL HB H 2.021 0.005 1
49 9 9 VAL HG1 H 1.05 0.005 4
50 9 9 VAL HG2 H 0.817 0.005 4
51 10 10 LEU H H 9.013 0.005 1
52 10 10 LEU HA H 5.111 0.005 1
53 10 10 LEU HB2 H 1.716 0.005 2
54 10 10 LEU HB3 H 1.395 0.005 2
55 10 10 LEU HG H 1.238 0.005 1
56 10 10 LEU HD1 H 0.854 0.005 4
57 10 10 LEU HD2 H 0.817 0.005 4
58 11 11 ALA H H 9.09 0.005 1
59 11 11 ALA HA H 4.588 0.005 1
60 11 11 ALA HB H 1.673 0.005 1
61 12 12 LEU H H 9.24 0.005 1
62 12 12 LEU HA H 3.825 0.005 1
63 12 12 LEU HB2 H 1.063 0.005 2
64 12 12 LEU HB3 H 0.45 0.005 2
65 12 12 LEU HG H 1.324 0.005 1
66 12 12 LEU HD1 H 0.609 0.005 4
67 12 12 LEU HD2 H 0.45 0.005 2
68 13 13 TYR H H 7.097 0.005 1
69 13 13 TYR HA H 4.745 0.005 1
70 13 13 TYR HB2 H 3.191 0.005 2
71 13 13 TYR HB3 H 2.326 0.005 2
72 13 13 TYR HD1 H 6.677 0.005 1
73 13 13 TYR HD2 H 6.677 0.005 1
74 13 13 TYR HE1 H 6.599 0.005 1
75 13 13 TYR HE2 H 6.599 0.005 1
76 14 14 ASP H H 8.502 0.005 1
77 14 14 ASP HA H 4.653 0.005 1
78 14 14 ASP HB2 H 2.977 0.005 2
79 14 14 ASP HB3 H 2.739 0.005 2
80 15 15 TYR H H 8.621 0.005 1
81 15 15 TYR HA H 4.722 0.005 1
82 15 15 TYR HB2 H 3.104 0.005 2
83 15 15 TYR HB3 H 2.834 0.005 2
84 15 15 TYR HD1 H 7.235 0.005 1
85 15 15 TYR HD2 H 7.235 0.005 1
86 15 15 TYR HE1 H 6.895 0.005 1
87 15 15 TYR HE2 H 6.895 0.005 1
88 16 16 GLN H H 7.539 0.005 1
89 16 16 GLN HA H 4.574 0.005 1
90 16 16 GLN HB2 H 1.757 0.005 2
91 16 16 GLN HB3 H 1.809 0.005 2
92 16 16 GLN HG2 H 2.292 0.005 2
93 16 16 GLN HG3 H 2.237 0.005 2
94 16 16 GLN HE21 H 7.513 0.005 2
95 16 16 GLN HE22 H 6.842 0.005 2
96 17 17 GLU H H 8.087 0.005 1
97 17 17 GLU HA H 4.158 0.005 1
98 17 17 GLU HB2 H 2.249 0.005 2
99 17 17 GLU HB3 H 1.792 0.005 2
100 17 17 GLU HG2 H 2.357 0.005 1
101 17 17 GLU HG3 H 2.357 0.005 1
102 18 18 LYS H H 8.61 0.005 1
103 18 18 LYS HA H 4.434 0.005 1
104 18 18 LYS HB2 H 2.049 0.005 1
105 18 18 LYS HB3 H 2.049 0.005 1
106 18 18 LYS HG2 H 1.629 0.005 2
107 18 18 LYS HG3 H 1.504 0.005 2
108 18 18 LYS HD2 H 1.689 0.005 1
109 18 18 LYS HD3 H 1.689 0.005 1
110 18 18 LYS HE2 H 3.001 0.005 2
111 18 18 LYS HE3 H 3.012 0.005 2
112 19 19 SER H H 7.765 0.005 1
113 19 19 SER HA H 4.895 0.005 1
114 19 19 SER HB2 H 4.194 0.005 2
115 19 19 SER HB3 H 3.897 0.005 2
116 20 20 PRO HA H 4.532 0.005 1
117 20 20 PRO HB2 H 1.998 0.005 2
118 20 20 PRO HB3 H 2.478 0.005 2
119 20 20 PRO HG2 H 2.12 0.005 2
120 20 20 PRO HG3 H 2.477 0.005 2
121 20 20 PRO HD2 H 3.906 0.005 2
122 20 20 PRO HD3 H 3.799 0.005 2
123 21 21 ALA H H 7.573 0.005 1
124 21 21 ALA HA H 4.544 0.005 1
125 21 21 ALA HB H 1.407 0.005 1
126 22 22 GLU H H 7.892 0.005 1
127 22 22 GLU HA H 5.478 0.005 1
128 22 22 GLU HB2 H 2.283 0.005 2
129 22 22 GLU HB3 H 2.281 0.005 2
130 22 22 GLU HG2 H 2.749 0.005 2
131 22 22 GLU HG3 H 2.352 0.005 2
132 23 23 VAL H H 7.478 0.005 1
133 23 23 VAL HA H 4.581 0.005 1
134 23 23 VAL HB H 1.741 0.005 1
135 23 23 VAL HG1 H 0.694 0.005 4
136 23 23 VAL HG2 H 0.606 0.005 4
137 24 24 THR H H 7.574 0.005 1
138 24 24 THR HA H 5.036 0.005 1
139 24 24 THR HB H 4.001 0.005 1
140 24 24 THR HG2 H 1.35 0.005 1
141 25 25 MET H H 9.543 0.005 1
142 25 25 MET HA H 4.902 0.005 1
143 25 25 MET HB2 H 2.149 0.005 2
144 25 25 MET HB3 H 1.925 0.005 2
145 25 25 MET HG2 H 2.758 0.005 2
146 25 25 MET HG3 H 2.566 0.005 2
147 25 25 MET HE H 2.16 0.005 1
148 26 26 LYS H H 8.243 0.005 1
149 26 26 LYS HA H 4.913 0.005 1
150 26 26 LYS HB2 H 1.745 0.005 1
151 26 26 LYS HB3 H 1.745 0.005 1
152 26 26 LYS HG2 H 1.443 0.005 1
153 26 26 LYS HG3 H 1.443 0.005 1
154 26 26 LYS HD2 H 1.662 0.005 1
155 26 26 LYS HD3 H 1.662 0.005 1
156 27 27 LYS H H 8.87 0.005 1
157 27 27 LYS HA H 3.309 0.005 1
158 27 27 LYS HB2 H 1.542 0.005 1
159 27 27 LYS HB3 H 1.542 0.005 1
160 27 27 LYS HG2 H 1.137 0.005 1
161 27 27 LYS HG3 H 1.137 0.005 1
162 27 27 LYS HD2 H 1.628 0.005 1
163 27 27 LYS HD3 H 1.628 0.005 1
164 27 27 LYS HE2 H 2.972 0.005 2
165 27 27 LYS HE3 H 2.973 0.005 2
166 27 27 LYS HZ H 7.478 0.005 1
167 28 28 GLY H H 8.895 0.005 1
168 28 28 GLY HA2 H 4.476 0.005 2
169 28 28 GLY HA3 H 3.531 0.005 2
170 29 29 ASP H H 8.429 0.005 1
171 29 29 ASP HA H 4.575 0.005 1
172 29 29 ASP HB2 H 2.898 0.005 2
173 29 29 ASP HB3 H 2.629 0.005 2
174 30 30 ILE H H 8.217 0.005 1
175 30 30 ILE HA H 4.982 0.005 1
176 30 30 ILE HB H 1.808 0.005 1
177 30 30 ILE HG12 H 1.139 0.005 1
178 30 30 ILE HG13 H 1.139 0.005 9
179 30 30 ILE HG2 H 0.9 0.005 4
180 30 30 ILE HD1 H 0.898 0.005 1
181 31 31 LEU H H 9.35 0.005 1
182 31 31 LEU HA H 5.01 0.005 1
183 31 31 LEU HB2 H 1.628 0.005 2
184 31 31 LEU HB3 H 1.469 0.005 2
185 31 31 LEU HG H 1.584 0.005 1
186 31 31 LEU HD1 H 0.904 0.005 4
187 31 31 LEU HD2 H 0.904 0.005 2
188 32 32 THR H H 8.412 0.005 1
189 32 32 THR HA H 4.61 0.005 1
190 32 32 THR HB H 4.048 0.005 1
191 32 32 THR HG2 H 1.14 0.005 1
192 33 33 LEU H H 9.018 0.005 1
193 33 33 LEU HA H 4.387 0.005 1
194 33 33 LEU HB2 H 1.818 0.005 1
195 33 33 LEU HB3 H 1.818 0.005 1
196 33 33 LEU HG H 1.141 0.005 1
197 33 33 LEU HD1 H 0.385 0.005 2
198 33 33 LEU HD2 H 0.7 0.005 2
199 34 34 LEU H H 9.068 0.005 1
200 34 34 LEU HA H 4.518 0.005 1
201 34 34 LEU HB2 H 1.421 0.005 2
202 34 34 LEU HB3 H 1.14 0.005 2
203 34 34 LEU HG H 1.421 0.005 1
204 34 34 LEU HD1 H 0.69 0.005 2
205 34 34 LEU HD2 H 0.735 0.005 2
206 35 35 ASN H H 7.566 0.005 1
207 35 35 ASN HA H 4.725 0.005 1
208 35 35 ASN HB2 H 2.805 0.005 2
209 35 35 ASN HB3 H 2.618 0.005 2
210 35 35 ASN HD21 H 7.944 0.005 2
211 35 35 ASN HD22 H 7.211 0.005 2
212 36 36 SER H H 9.169 0.005 1
213 36 36 SER HA H 3.985 0.005 1
214 36 36 SER HB2 H 2.9 0.005 2
215 36 36 SER HB3 H 2.04 0.005 2
216 37 37 THR H H 8.205 0.005 1
217 37 37 THR HA H 4.002 0.005 1
218 37 37 THR HB H 4.297 0.005 1
219 37 37 THR HG2 H 1.34 0.005 1
220 38 38 ASN H H 8.717 0.005 1
221 38 38 ASN HA H 4.829 0.005 1
222 38 38 ASN HB2 H 3.898 0.005 2
223 38 38 ASN HB3 H 2.807 0.005 2
224 38 38 ASN HD21 H 7.966 0.005 2
225 38 38 ASN HD22 H 7.53 0.005 2
226 39 39 LYS H H 8.515 0.005 1
227 39 39 LYS HA H 4.261 0.005 1
228 39 39 LYS HB2 H 1.833 0.005 2
229 39 39 LYS HB3 H 1.797 0.005 2
230 39 39 LYS HG2 H 1.457 0.005 2
231 39 39 LYS HG3 H 1.456 0.005 2
232 39 39 LYS HD2 H 1.713 0.005 1
233 39 39 LYS HD3 H 1.713 0.005 1
234 39 39 LYS HE2 H 3.045 0.005 1
235 39 39 LYS HE3 H 3.045 0.005 1
236 39 39 LYS HZ H 7.561 0.005 1
237 40 40 ASP H H 8.457 0.005 1
238 40 40 ASP HA H 4.549 0.005 1
239 40 40 ASP HB2 H 2.887 0.005 2
240 40 40 ASP HB3 H 1.98 0.005 2
241 41 41 TRP H H 8.314 0.005 1
242 41 41 TRP HA H 5.21 0.005 1
243 41 41 TRP HB2 H 3.023 0.005 2
244 41 41 TRP HB3 H 2.757 0.005 2
245 41 41 TRP HD1 H 7.045 0.005 1
246 41 41 TRP HE1 H 9.863 0.005 2
247 41 41 TRP HE3 H 6.939 0.005 3
248 41 41 TRP HZ2 H 6.389 0.005 3
249 41 41 TRP HZ3 H 6.574 0.005 3
250 41 41 TRP HH2 H 7.26 0.005 1
251 42 42 TRP H H 9.571 0.005 1
252 42 42 TRP HA H 5.567 0.005 1
253 42 42 TRP HB2 H 2.99 0.005 2
254 42 42 TRP HB3 H 2.813 0.005 2
255 42 42 TRP HD1 H 7.67 0.005 1
256 42 42 TRP HE1 H 9.307 0.005 2
257 42 42 TRP HE3 H 7.115 0.005 3
258 42 42 TRP HZ2 H 7.558 0.005 3
259 42 42 TRP HZ3 H 6.727 0.005 3
260 42 42 TRP HH2 H 7.223 0.005 1
261 43 43 LYS H H 8.866 0.005 1
262 43 43 LYS HA H 4.237 0.005 1
263 43 43 LYS HB2 H 1.469 0.005 2
264 43 43 LYS HB3 H 0.993 0.005 2
265 43 43 LYS HG2 H 0.97 0.005 2
266 43 43 LYS HG3 H 0.135 0.005 2
267 43 43 LYS HD2 H 1.308 0.005 1
268 43 43 LYS HD3 H 1.308 0.005 1
269 43 43 LYS HE2 H 2.618 0.005 2
270 43 43 LYS HE3 H 2.529 0.005 2
271 43 43 LYS HZ H 7.656 0.005 1
272 44 44 VAL H H 9.372 0.005 1
273 44 44 VAL HA H 5.383 0.005 1
274 44 44 VAL HB H 2.106 0.005 1
275 44 44 VAL HG1 H 0.824 0.005 2
276 44 44 VAL HG2 H 0.777 0.005 2
277 45 45 GLU H H 8.612 0.005 1
278 45 45 GLU HA H 5.414 0.005 1
279 45 45 GLU HB2 H 1.962 0.005 2
280 45 45 GLU HB3 H 1.858 0.005 2
281 45 45 GLU HG2 H 2.339 0.005 2
282 45 45 GLU HG3 H 2.235 0.005 2
283 46 46 VAL H H 8.916 0.005 1
284 46 46 VAL HA H 4.495 0.005 1
285 46 46 VAL HB H 2.118 0.005 1
286 46 46 VAL HG1 H 1.029 0.005 4
287 46 46 VAL HG2 H 0.961 0.005 4
288 47 47 ASN H H 9.456 0.005 1
289 47 47 ASN HA H 4.334 0.005 1
290 47 47 ASN HB2 H 3.056 0.005 2
291 47 47 ASN HB3 H 2.872 0.005 2
292 47 47 ASN HD21 H 7.636 0.005 2
293 47 47 ASN HD22 H 7.013 0.005 2
294 48 48 ASP H H 8.72 0.005 1
295 48 48 ASP HA H 4.511 0.005 1
296 48 48 ASP HB2 H 3.114 0.005 2
297 48 48 ASP HB3 H 3.0 0.005 2
298 49 49 ARG H H 8.186 0.005 1
299 49 49 ARG HA H 4.692 0.005 1
300 49 49 ARG HB2 H 1.896 0.005 1
301 49 49 ARG HB3 H 1.896 0.005 1
302 49 49 ARG HG2 H 1.743 0.005 2
303 49 49 ARG HG3 H 1.674 0.005 2
304 49 49 ARG HD2 H 3.307 0.005 1
305 49 49 ARG HD3 H 3.307 0.005 1
306 49 49 ARG HE H 7.22 0.005 1
307 50 50 GLN H H 8.554 0.005 1
308 50 50 GLN HA H 5.529 0.005 1
309 50 50 GLN HB2 H 1.867 0.005 2
310 50 50 GLN HB3 H 1.712 0.005 2
311 50 50 GLN HG2 H 2.241 0.005 2
312 50 50 GLN HG3 H 2.099 0.005 2
313 50 50 GLN HE21 H 7.186 0.005 2
314 50 50 GLN HE22 H 6.7 0.005 2
315 51 51 GLY H H 8.606 0.005 1
316 51 51 GLY HA2 H 3.911 0.005 2
317 51 51 GLY HA3 H 3.955 0.005 2
318 52 52 PHE H H 9.384 0.005 1
319 52 52 PHE HA H 5.55 0.005 1
320 52 52 PHE HB2 H 3.004 0.005 2
321 52 52 PHE HB3 H 2.439 0.005 2
322 52 52 PHE HD1 H 7.225 0.005 1
323 52 52 PHE HD2 H 7.225 0.005 1
324 52 52 PHE HE1 H 7.39 0.005 1
325 52 52 PHE HE2 H 7.39 0.005 1
326 52 52 PHE HZ H 7.35 0.005 1
327 53 53 VAL H H 9.07 0.005 1
328 53 53 VAL HA H 4.788 0.005 1
329 53 53 VAL HB H 1.803 0.005 1
330 53 53 VAL HG1 H 1.146 0.005 2
331 53 53 VAL HG2 H 0.691 0.005 2
332 54 54 PRO HA H 3.88 0.005 1
333 54 54 PRO HB2 H 1.194 0.005 2
334 54 54 PRO HB3 H 1.345 0.005 2
335 54 54 PRO HG2 H 0.289 0.005 2
336 54 54 PRO HG3 H 0.602 0.005 2
337 54 54 PRO HD2 H 2.077 0.005 2
338 54 54 PRO HD3 H 2.228 0.005 2
339 55 55 ALA H H 7.735 0.005 1
340 55 55 ALA HA H 2.726 0.005 1
341 55 55 ALA HB H -0.041 0.005 1
342 56 56 ALA H H 8.208 0.005 1
343 56 56 ALA HA H 4.118 0.005 1
344 56 56 ALA HB H 1.349 0.005 1
345 57 57 TYR H H 7.923 0.005 1
346 57 57 TYR HA H 4.756 0.005 1
347 57 57 TYR HB2 H 3.351 0.005 2
348 57 57 TYR HB3 H 3.179 0.005 2
349 57 57 TYR HD1 H 6.993 0.005 1
350 57 57 TYR HD2 H 6.993 0.005 1
351 57 57 TYR HE1 H 6.897 0.005 1
352 57 57 TYR HE2 H 6.897 0.005 1
353 58 58 VAL H H 7.482 0.005 1
354 58 58 VAL HA H 5.549 0.005 1
355 58 58 VAL HB H 1.928 0.005 1
356 58 58 VAL HG1 H 0.824 0.005 4
357 58 58 VAL HG2 H 0.775 0.005 2
358 59 59 LYS H H 8.659 0.005 1
359 59 59 LYS HA H 4.847 0.005 1
360 59 59 LYS HB2 H 1.756 0.005 1
361 59 59 LYS HB3 H 1.756 0.005 1
362 59 59 LYS HG2 H 1.46 0.005 2
363 59 59 LYS HG3 H 1.383 0.005 2
364 59 59 LYS HD2 H 1.715 0.005 1
365 59 59 LYS HD3 H 1.715 0.005 1
366 59 59 LYS HE2 H 2.958 0.005 1
367 59 59 LYS HE3 H 2.958 0.005 1
368 59 59 LYS HZ H 7.593 0.005 1
369 60 60 LYS H H 9.246 0.005 1
370 60 60 LYS HA H 4.479 0.005 1
371 60 60 LYS HB2 H 2.056 0.005 2
372 60 60 LYS HB3 H 1.852 0.005 2
373 60 60 LYS HG2 H 1.39 0.005 1
374 60 60 LYS HG3 H 1.39 0.005 1
375 60 60 LYS HD2 H 1.755 0.005 2
376 60 60 LYS HD3 H 1.684 0.005 2
377 60 60 LYS HE2 H 2.846 0.005 2
378 60 60 LYS HE3 H 2.726 0.005 2
379 61 61 LEU H H 8.506 0.005 1
380 61 61 LEU HA H 4.457 0.005 1
381 61 61 LEU HB2 H 1.557 0.005 1
382 61 61 LEU HB3 H 1.557 0.005 1
383 61 61 LEU HG H 1.639 0.005 1
384 61 61 LEU HD1 H 0.878 0.005 4
385 61 61 LEU HD2 H 0.878 0.005 4
386 62 62 ASP H H 8.079 0.005 1
387 62 62 ASP HA H 4.532 0.005 1
388 62 62 ASP HB2 H 2.983 0.005 1
389 62 62 ASP HB3 H 2.983 0.005 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
44,45
49,50
56,57
66
135,136
179,
186,
286,287
356,
384,385
stop_
save_