data_16642
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
High resolution structure of the second SH3 domain of CD2AP
;
_BMRB_accession_number 16642
_BMRB_flat_file_name bmr16642.str
_Entry_type original
_Submission_date 2009-12-21
_Accession_date 2009-12-21
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'Ortega Roldan' Jose-Luis . .
2 Azuaga Ana I. .
3 'van Nuland' Nico A.J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 362
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-07-01 update BMRB 'update entry citation'
2011-05-04 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21519904
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Roldan 'Jose L Ortega' . .
2 Blackledge Martin . .
3 'van Nuland' Nico A.J. .
4 Azuaga Ana I. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_name_full 'Journal of biomolecular NMR'
_Journal_volume 50
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 103
_Page_last 117
_Year 2011
_Details .
loop_
_Keyword
CD2AP
'SH3 domain'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'CD2AP SH3-B monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'CD2AP SH3-B monomer' $SH3-B
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_SH3-B
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common SH3-B
_Molecular_mass 6817.6
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 60
_Mol_residue_sequence
;
GSMGRQCKVLFDYSPQNEDE
LELIVGDVIDVIEEVEEGWW
SGTLNNKLGLFPSNFVKELE
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 MET 4 GLY 5 ARG
6 GLN 7 CYS 8 LYS 9 VAL 10 LEU
11 PHE 12 ASP 13 TYR 14 SER 15 PRO
16 GLN 17 ASN 18 GLU 19 ASP 20 GLU
21 LEU 22 GLU 23 LEU 24 ILE 25 VAL
26 GLY 27 ASP 28 VAL 29 ILE 30 ASP
31 VAL 32 ILE 33 GLU 34 GLU 35 VAL
36 GLU 37 GLU 38 GLY 39 TRP 40 TRP
41 SER 42 GLY 43 THR 44 LEU 45 ASN
46 ASN 47 LYS 48 LEU 49 GLY 50 LEU
51 PHE 52 PRO 53 SER 54 ASN 55 PHE
56 VAL 57 LYS 58 GLU 59 LEU 60 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-05-12
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 2KRN "High Resolution Structure Of The Second Sh3 Domain Of Cd2ap" 100.00 60 100.00 100.00 4.94e-34
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$SH3-B Mouse 10090 Eukaryota Metazoa Mus musculus
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
$SH3-B 'recombinant technology' . Escherichia coli . pGAT-2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$SH3-B 1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_RECOORD
_Saveframe_category software
_Name RECOORD
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Nederveen et al' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'NOE assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'Uniform NMR System'
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0 . mM
pH 6.0 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_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
DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118
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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'CD2AP SH3-B 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 2 2 SER H H 8.7280 0.015 1
2 2 2 SER HA H 4.4830 0.015 1
3 2 2 SER HB2 H 3.8520 0.015 2
4 2 2 SER HB3 H 3.8520 0.015 2
5 3 3 MET H H 8.5360 0.015 1
6 3 3 MET HA H 4.5160 0.015 1
7 3 3 MET HB2 H 1.9250 0.015 2
8 3 3 MET HB3 H 2.0570 0.015 2
9 3 3 MET HG2 H 2.4410 0.015 2
10 3 3 MET HG3 H 2.5350 0.015 2
11 4 4 GLY H H 8.2600 0.015 1
12 4 4 GLY HA2 H 3.9760 0.015 2
13 4 4 GLY HA3 H 3.9760 0.015 2
14 5 5 ARG H H 8.3260 0.015 1
15 5 5 ARG HA H 4.5030 0.015 1
16 5 5 ARG HB2 H 1.6880 0.015 2
17 5 5 ARG HB3 H 1.8250 0.015 2
18 5 5 ARG HD2 H 2.9330 0.015 2
19 5 5 ARG HD3 H 3.0860 0.015 2
20 5 5 ARG HE H 7.5050 0.015 1
21 5 5 ARG HG2 H 1.4890 0.015 2
22 5 5 ARG HG3 H 1.6880 0.015 2
23 6 6 GLN H H 8.9250 0.015 1
24 6 6 GLN HA H 5.6300 0.015 1
25 6 6 GLN HB2 H 1.8240 0.015 2
26 6 6 GLN HB3 H 2.0210 0.015 2
27 6 6 GLN HE21 H 8.0310 0.015 2
28 6 6 GLN HE22 H 6.5820 0.015 2
29 6 6 GLN HG2 H 2.3060 0.015 2
30 6 6 GLN HG3 H 2.4400 0.015 2
31 7 7 CYS H H 8.9980 0.015 1
32 7 7 CYS HA H 5.3140 0.015 1
33 7 7 CYS HB2 H 2.5010 0.015 2
34 7 7 CYS HB3 H 2.7690 0.015 2
35 7 7 CYS HG H 1.3830 0.015 1
36 8 8 LYS H H 8.9940 0.015 1
37 8 8 LYS HA H 5.3450 0.015 1
38 8 8 LYS HB2 H 1.5480 0.015 2
39 8 8 LYS HB3 H 1.6850 0.015 2
40 8 8 LYS HD2 H 1.6140 0.015 2
41 8 8 LYS HD3 H 1.6150 0.015 2
42 8 8 LYS HE2 H 2.8740 0.015 2
43 8 8 LYS HE3 H 2.8740 0.015 2
44 8 8 LYS HG2 H 1.2400 0.015 2
45 8 8 LYS HG3 H 1.3180 0.015 2
46 9 9 VAL H H 8.9660 0.015 1
47 9 9 VAL HA H 3.8560 0.015 1
48 9 9 VAL HB H 2.1550 0.015 1
49 9 9 VAL HG1 H 0.9030 0.015 2
50 9 9 VAL HG2 H 0.9460 0.015 2
51 10 10 LEU H H 9.1570 0.015 1
52 10 10 LEU HA H 4.0540 0.015 1
53 10 10 LEU HB2 H 0.9910 0.015 2
54 10 10 LEU HB3 H 0.9910 0.015 2
55 10 10 LEU HD1 H 0.6180 0.015 2
56 10 10 LEU HD2 H 0.5560 0.015 2
57 10 10 LEU HG H 1.3240 0.015 1
58 11 11 PHE H H 7.0530 0.015 1
59 11 11 PHE HA H 4.6690 0.015 1
60 11 11 PHE HB2 H 2.3750 0.015 2
61 11 11 PHE HB3 H 3.0530 0.015 2
62 11 11 PHE HD1 H 6.8560 0.015 3
63 11 11 PHE HD2 H 6.8560 0.015 3
64 11 11 PHE HE1 H 7.1590 0.015 3
65 11 11 PHE HE2 H 7.1590 0.015 3
66 12 12 ASP H H 8.0730 0.015 1
67 12 12 ASP HA H 4.5150 0.015 1
68 12 12 ASP HB2 H 2.4940 0.015 2
69 12 12 ASP HB3 H 2.7940 0.015 2
70 13 13 TYR H H 8.9690 0.015 1
71 13 13 TYR HA H 4.7580 0.015 1
72 13 13 TYR HB2 H 2.6170 0.015 2
73 13 13 TYR HB3 H 2.9320 0.015 2
74 13 13 TYR HD1 H 7.0590 0.015 3
75 13 13 TYR HD2 H 7.0580 0.015 3
76 13 13 TYR HE1 H 6.9130 0.015 3
77 13 13 TYR HE2 H 6.9110 0.015 3
78 14 14 SER H H 7.7030 0.015 1
79 14 14 SER HA H 4.8720 0.015 1
80 14 14 SER HB2 H 3.5240 0.015 2
81 14 14 SER HB3 H 3.6780 0.015 2
82 15 15 PRO HA H 4.3960 0.015 1
83 15 15 PRO HB2 H 2.2880 0.015 2
84 15 15 PRO HB3 H 2.2870 0.015 2
85 15 15 PRO HD2 H 3.6810 0.015 2
86 15 15 PRO HD3 H 3.7810 0.015 2
87 15 15 PRO HG2 H 1.9380 0.015 2
88 15 15 PRO HG3 H 2.0180 0.015 2
89 16 16 GLN H H 9.1190 0.015 1
90 16 16 GLN HA H 4.2350 0.015 1
91 16 16 GLN HB2 H 2.0820 0.015 2
92 16 16 GLN HB3 H 2.2600 0.015 2
93 16 16 GLN HE21 H 7.6680 0.015 2
94 16 16 GLN HE22 H 6.8250 0.015 2
95 16 16 GLN HG2 H 2.3890 0.015 2
96 16 16 GLN HG3 H 2.5790 0.015 2
97 17 17 ASN H H 7.4080 0.015 1
98 17 17 ASN HA H 4.7090 0.015 1
99 17 17 ASN HB2 H 2.7450 0.015 2
100 17 17 ASN HB3 H 2.8680 0.015 2
101 17 17 ASN HD21 H 7.4610 0.015 2
102 17 17 ASN HD22 H 6.5870 0.015 2
103 18 18 GLU H H 8.8770 0.015 1
104 18 18 GLU HA H 4.2530 0.015 1
105 18 18 GLU HB2 H 2.0630 0.015 2
106 18 18 GLU HB3 H 2.1350 0.015 2
107 18 18 GLU HG2 H 2.3330 0.015 2
108 18 18 GLU HG3 H 2.3340 0.015 2
109 19 19 ASP H H 8.5180 0.015 1
110 19 19 ASP HA H 4.7770 0.015 1
111 19 19 ASP HB2 H 2.7900 0.015 2
112 19 19 ASP HB3 H 2.8300 0.015 2
113 20 20 GLU H H 7.4070 0.015 1
114 20 20 GLU HA H 5.1980 0.015 1
115 20 20 GLU HB2 H 2.2090 0.015 2
116 20 20 GLU HB3 H 2.2080 0.015 2
117 20 20 GLU HG2 H 2.4390 0.015 2
118 20 20 GLU HG3 H 2.5250 0.015 2
119 21 21 LEU H H 8.7090 0.015 1
120 21 21 LEU HA H 4.3720 0.015 1
121 21 21 LEU HB2 H 1.5380 0.015 2
122 21 21 LEU HB3 H 1.5380 0.015 2
123 21 21 LEU HD1 H 0.8270 0.015 2
124 21 21 LEU HD2 H 0.7670 0.015 2
125 21 21 LEU HG H 1.3510 0.015 1
126 22 22 GLU H H 7.8600 0.015 1
127 22 22 GLU HA H 4.5840 0.015 1
128 22 22 GLU HB2 H 2.0730 0.015 2
129 22 22 GLU HB3 H 2.0730 0.015 2
130 22 22 GLU HG2 H 1.8310 0.015 2
131 22 22 GLU HG3 H 2.4430 0.015 2
132 23 23 LEU H H 8.8160 0.015 1
133 23 23 LEU HA H 4.8130 0.015 1
134 23 23 LEU HB2 H 1.7300 0.015 2
135 23 23 LEU HB3 H 2.1210 0.015 2
136 23 23 LEU HD1 H 0.8360 0.015 2
137 23 23 LEU HD2 H 0.5700 0.015 2
138 23 23 LEU HG H 1.9160 0.015 1
139 24 24 ILE H H 8.8840 0.015 1
140 24 24 ILE HA H 4.7670 0.015 1
141 24 24 ILE HB H 1.8400 0.015 1
142 24 24 ILE HD1 H 0.8040 0.015 1
143 24 24 ILE HG12 H 1.1050 0.015 2
144 24 24 ILE HG13 H 1.3370 0.015 2
145 24 24 ILE HG2 H 0.9040 0.015 1
146 25 25 VAL H H 8.0950 0.015 1
147 25 25 VAL HA H 2.9350 0.015 1
148 25 25 VAL HB H 1.8160 0.015 1
149 25 25 VAL HG1 H 0.7990 0.015 2
150 25 25 VAL HG2 H 0.9000 0.015 2
151 26 26 GLY H H 8.4230 0.015 1
152 26 26 GLY HA2 H 3.3770 0.015 2
153 26 26 GLY HA3 H 4.5000 0.015 2
154 27 27 ASP H H 8.3800 0.015 1
155 27 27 ASP HA H 4.4960 0.015 1
156 27 27 ASP HB2 H 2.3940 0.015 2
157 27 27 ASP HB3 H 2.8010 0.015 2
158 28 28 VAL H H 8.1470 0.015 1
159 28 28 VAL HA H 4.8780 0.015 1
160 28 28 VAL HB H 1.8670 0.015 1
161 28 28 VAL HG1 H 0.7770 0.015 2
162 28 28 VAL HG2 H 0.9170 0.015 2
163 29 29 ILE H H 8.7760 0.015 1
164 29 29 ILE HA H 4.2460 0.015 1
165 29 29 ILE HB H 1.3440 0.015 1
166 29 29 ILE HD1 H -0.1860 0.015 1
167 29 29 ILE HG12 H 0.5110 0.015 2
168 29 29 ILE HG13 H 1.1080 0.015 2
169 29 29 ILE HG2 H 0.4590 0.015 1
170 30 30 ASP H H 8.1950 0.015 1
171 30 30 ASP HA H 5.0820 0.015 1
172 30 30 ASP HB2 H 2.6830 0.015 2
173 30 30 ASP HB3 H 2.8230 0.015 2
174 31 31 VAL H H 8.5710 0.015 1
175 31 31 VAL HA H 3.9770 0.015 1
176 31 31 VAL HB H 1.9020 0.015 1
177 31 31 VAL HG1 H 0.7110 0.015 2
178 31 31 VAL HG2 H 1.1610 0.015 2
179 32 32 ILE H H 9.4570 0.015 1
180 32 32 ILE HA H 4.2190 0.015 1
181 32 32 ILE HB H 1.8340 0.015 1
182 32 32 ILE HD1 H 0.8180 0.015 1
183 32 32 ILE HG12 H 1.1630 0.015 2
184 32 32 ILE HG13 H 1.5590 0.015 2
185 32 32 ILE HG2 H 0.8530 0.015 1
186 33 33 GLU H H 7.7000 0.015 1
187 33 33 GLU HA H 4.4910 0.015 1
188 33 33 GLU HB2 H 1.8940 0.015 2
189 33 33 GLU HB3 H 1.9890 0.015 2
190 33 33 GLU HG2 H 1.9890 0.015 2
191 33 33 GLU HG3 H 1.9890 0.015 2
192 34 34 GLU H H 8.4750 0.015 1
193 34 34 GLU HA H 4.2520 0.015 1
194 34 34 GLU HB2 H 1.6650 0.015 2
195 34 34 GLU HB3 H 1.7500 0.015 2
196 34 34 GLU HG2 H 1.0430 0.015 2
197 34 34 GLU HG3 H 1.4770 0.015 2
198 35 35 VAL H H 8.0960 0.015 1
199 35 35 VAL HA H 3.9300 0.015 1
200 35 35 VAL HB H 1.9870 0.015 1
201 35 35 VAL HG1 H 0.9290 0.015 2
202 35 35 VAL HG2 H 0.9280 0.015 2
203 36 36 GLU H H 8.3750 0.015 1
204 36 36 GLU HA H 4.6130 0.015 1
205 36 36 GLU HB2 H 2.0830 0.015 2
206 36 36 GLU HB3 H 2.2440 0.015 2
207 36 36 GLU HG2 H 2.2840 0.015 2
208 36 36 GLU HG3 H 2.3210 0.015 2
209 37 37 GLU H H 8.9400 0.015 1
210 37 37 GLU HA H 4.1010 0.015 1
211 37 37 GLU HB2 H 2.0260 0.015 2
212 37 37 GLU HB3 H 2.0800 0.015 2
213 37 37 GLU HG2 H 2.2800 0.015 2
214 37 37 GLU HG3 H 2.2870 0.015 2
215 38 38 GLY H H 8.8500 0.015 1
216 38 38 GLY HA2 H 3.6190 0.015 2
217 38 38 GLY HA3 H 3.9630 0.015 2
218 39 39 TRP H H 8.2940 0.015 1
219 39 39 TRP HA H 4.8910 0.015 1
220 39 39 TRP HB2 H 2.7310 0.015 2
221 39 39 TRP HB3 H 2.9060 0.015 2
222 39 39 TRP HD1 H 7.0900 0.015 1
223 39 39 TRP HE1 H 9.9470 0.015 1
224 39 39 TRP HE3 H 6.5070 0.015 1
225 39 39 TRP HH2 H 7.1850 0.015 1
226 39 39 TRP HZ2 H 7.3750 0.015 1
227 39 39 TRP HZ3 H 7.1460 0.015 1
228 40 40 TRP H H 8.4830 0.015 1
229 40 40 TRP HA H 5.3480 0.015 1
230 40 40 TRP HB2 H 1.9810 0.015 2
231 40 40 TRP HB3 H 2.8540 0.015 2
232 40 40 TRP HD1 H 7.1560 0.015 1
233 40 40 TRP HE1 H 10.0640 0.015 1
234 40 40 TRP HE3 H 7.4510 0.015 1
235 40 40 TRP HH2 H 7.1700 0.015 1
236 40 40 TRP HZ2 H 7.4180 0.015 1
237 40 40 TRP HZ3 H 6.8740 0.015 1
238 41 41 SER H H 9.1170 0.015 1
239 41 41 SER HA H 5.6950 0.015 1
240 41 41 SER HB2 H 3.7190 0.015 2
241 41 41 SER HB3 H 3.7850 0.015 2
242 42 42 GLY H H 9.3160 0.015 1
243 42 42 GLY HA2 H 4.2240 0.015 2
244 42 42 GLY HA3 H 4.8110 0.015 2
245 43 43 THR H H 8.9570 0.015 1
246 43 43 THR HA H 5.6990 0.015 1
247 43 43 THR HB H 3.9650 0.015 1
248 43 43 THR HG2 H 1.1430 0.015 1
249 44 44 LEU H H 8.6330 0.015 1
250 44 44 LEU HA H 4.6820 0.015 1
251 44 44 LEU HB2 H 1.3320 0.015 2
252 44 44 LEU HB3 H 1.7750 0.015 2
253 44 44 LEU HD1 H 0.9100 0.015 2
254 44 44 LEU HD2 H 0.8750 0.015 2
255 44 44 LEU HG H 1.4730 0.015 1
256 45 45 ASN H H 9.7900 0.015 1
257 45 45 ASN HA H 4.3430 0.015 1
258 45 45 ASN HB2 H 2.7810 0.015 2
259 45 45 ASN HB3 H 2.9740 0.015 2
260 45 45 ASN HD21 H 7.7760 0.015 2
261 45 45 ASN HD22 H 7.1390 0.015 2
262 46 46 ASN H H 8.8780 0.015 1
263 46 46 ASN HA H 4.1840 0.015 1
264 46 46 ASN HB2 H 3.0390 0.015 2
265 46 46 ASN HB3 H 3.0470 0.015 2
266 46 46 ASN HD21 H 7.5300 0.015 2
267 46 46 ASN HD22 H 6.8960 0.015 2
268 47 47 LYS H H 7.8800 0.015 1
269 47 47 LYS HA H 4.5890 0.015 1
270 47 47 LYS HB2 H 1.7890 0.015 2
271 47 47 LYS HB3 H 1.9100 0.015 2
272 47 47 LYS HD2 H 1.6870 0.015 2
273 47 47 LYS HD3 H 1.6870 0.015 2
274 47 47 LYS HE2 H 3.0780 0.015 2
275 47 47 LYS HE3 H 3.0800 0.015 2
276 47 47 LYS HG2 H 1.3370 0.015 2
277 47 47 LYS HG3 H 1.4840 0.015 2
278 48 48 LEU H H 8.3180 0.015 1
279 48 48 LEU HA H 5.2140 0.015 1
280 48 48 LEU HB2 H 1.7120 0.015 2
281 48 48 LEU HB3 H 1.7080 0.015 2
282 48 48 LEU HD1 H 0.8420 0.015 2
283 48 48 LEU HD2 H 0.8430 0.015 2
284 48 48 LEU HG H 1.4850 0.015 1
285 49 49 GLY H H 9.0820 0.015 1
286 49 49 GLY HA2 H 3.9100 0.015 2
287 49 49 GLY HA3 H 4.4640 0.015 2
288 50 50 LEU H H 8.6110 0.015 1
289 50 50 LEU HA H 5.6550 0.015 1
290 50 50 LEU HB2 H 1.6760 0.015 2
291 50 50 LEU HB3 H 1.7310 0.015 2
292 50 50 LEU HD1 H 0.8110 0.015 2
293 50 50 LEU HD2 H 0.7270 0.015 2
294 50 50 LEU HG H 1.7810 0.015 1
295 51 51 PHE H H 9.2530 0.015 1
296 51 51 PHE HA H 5.1530 0.015 1
297 51 51 PHE HB2 H 2.7120 0.015 2
298 51 51 PHE HB3 H 3.0910 0.015 2
299 51 51 PHE HD1 H 6.8680 0.015 3
300 51 51 PHE HD2 H 6.8680 0.015 3
301 51 51 PHE HE1 H 6.9760 0.015 3
302 51 51 PHE HE2 H 6.9760 0.015 3
303 51 51 PHE HZ H 7.2690 0.015 1
304 52 52 PRO HA H 3.7340 0.015 1
305 52 52 PRO HB2 H 1.2950 0.015 2
306 52 52 PRO HB3 H 1.2950 0.015 2
307 52 52 PRO HD2 H 2.7510 0.015 2
308 52 52 PRO HD3 H 2.7980 0.015 2
309 52 52 PRO HG2 H 0.1850 0.015 2
310 52 52 PRO HG3 H 0.7160 0.015 2
311 53 53 SER H H 7.5960 0.015 1
312 53 53 SER HA H 4.7700 0.015 1
313 53 53 SER HB2 H 1.7590 0.015 2
314 53 53 SER HB3 H 3.0030 0.015 2
315 54 54 ASN H H 8.3700 0.015 1
316 54 54 ASN HA H 4.5990 0.015 1
317 54 54 ASN HB2 H 2.6540 0.015 2
318 54 54 ASN HB3 H 2.8050 0.015 2
319 54 54 ASN HD21 H 7.4550 0.015 2
320 54 54 ASN HD22 H 6.7230 0.015 2
321 55 55 PHE H H 7.6340 0.015 1
322 55 55 PHE HA H 4.7510 0.015 1
323 55 55 PHE HB2 H 3.0590 0.015 2
324 55 55 PHE HB3 H 3.6080 0.015 2
325 55 55 PHE HD1 H 7.1570 0.015 3
326 55 55 PHE HD2 H 7.1570 0.015 3
327 55 55 PHE HE1 H 6.8540 0.015 3
328 55 55 PHE HE2 H 6.8540 0.015 3
329 56 56 VAL H H 7.2480 0.015 1
330 56 56 VAL HA H 5.3470 0.015 1
331 56 56 VAL HB H 1.7700 0.015 1
332 56 56 VAL HG1 H 0.7040 0.015 2
333 56 56 VAL HG2 H 0.8670 0.015 2
334 57 57 LYS H H 8.7850 0.015 1
335 57 57 LYS HA H 4.7550 0.015 1
336 57 57 LYS HB2 H 1.6770 0.015 2
337 57 57 LYS HB3 H 1.7550 0.015 2
338 57 57 LYS HD2 H 1.7340 0.015 2
339 57 57 LYS HD3 H 1.7340 0.015 2
340 57 57 LYS HE2 H 2.9980 0.015 2
341 57 57 LYS HE3 H 2.9980 0.015 2
342 57 57 LYS HG2 H 1.4510 0.015 2
343 57 57 LYS HG3 H 1.4510 0.015 2
344 58 58 GLU H H 9.2550 0.015 1
345 58 58 GLU HA H 4.4080 0.015 1
346 58 58 GLU HB2 H 2.1390 0.015 2
347 58 58 GLU HB3 H 2.1430 0.015 2
348 58 58 GLU HG2 H 2.4380 0.015 2
349 58 58 GLU HG3 H 2.4860 0.015 2
350 59 59 LEU H H 8.4180 0.015 1
351 59 59 LEU HA H 4.3980 0.015 1
352 59 59 LEU HB2 H 1.5770 0.015 2
353 59 59 LEU HB3 H 1.6780 0.015 2
354 59 59 LEU HD1 H 0.8740 0.015 2
355 59 59 LEU HD2 H 1.2390 0.015 2
356 59 59 LEU HG H 1.6410 0.015 1
357 60 60 GLU H H 8.0820 0.015 1
358 60 60 GLU HA H 4.1650 0.015 1
359 60 60 GLU HB2 H 1.9090 0.015 2
360 60 60 GLU HB3 H 1.9090 0.015 2
361 60 60 GLU HG2 H 2.0690 0.015 2
362 60 60 GLU HG3 H 2.2230 0.015 2
stop_
save_