info:bmrb/50492
type: datablock
references: doi:10.13018/BMR50492
alternative label: bmr50492
title: 1H and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in DPC micelles
datablock name: 50492
has assembly category: assemblyCategory
has assigned chem shift list category: assigned chem shift listCategory
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has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has chem comp descriptor category: chem comp descriptorCategory
has chem comp identifier category: chem comp identifierCategory
has chem shift completeness char category: chem shift completeness charCategory
has chem shift completeness list category: chem shift completeness listCategory
has chem shift experiment category: chem shift experimentCategory
has chem shift ref category: chem shift refCategory
has chem shift reference category: chem shift referenceCategory
has chem shift software category: chem shift softwareCategory
has citation category: citationCategory
has citation author category: citation authorCategory
has citation keyword category: citation keywordCategory
has data set category: data setCategory
has datum category: datumCategory
has entity category: entityCategory
has entity assembly category: entity assemblyCategory
has entity comp index category: entity comp indexCategory
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has entity experimental src list category: entity experimental src listCategory
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has entity natural src list category: entity natural src listCategory
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has entry author category: entry authorCategory
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has experiment list category: experiment listCategory
has nmr spectrometer category: nmr spectrometerCategory
has related entries category: related entriesCategory
has release category: releaseCategory
has sample category: sampleCategory
has sample component category: sample componentCategory
has sample condition list category: sample condition listCategory
has sample condition variable category: sample condition variableCategory
has software category: softwareCategory
has task category: taskCategory

50492,1
type: assembly
of datablock: info:bmrb/50492
reference to entry: entry
assembly.entry id: 50492
assembly.id: 1
assembly.ambiguous conformational states: no
assembly.metal ions: 0
assembly.molecules in chemical exchange: no
assembly.name: [D-Orn1,D-Pro2]-Orn-hECP30
assembly.non standard bonds: no
assembly.number of components: 1
assembly.organic ligands: 0
assembly.paramagnetic: no
assembly.sf category: assembly
assembly.sf framecode: assembly_1

50492,1
type: assigned chem shift list
of datablock: info:bmrb/50492
reference to entry: entry
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assigned chem shift list.chem shift reference label: chem_shift_reference_1
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1,50492,1
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atom chem shift.val: 4.310
atom chem shift.val err: 0.004

1,50492,2
type: atom chem shift
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atom chem shift.val: 1.916
atom chem shift.val err: 0.003

1,50492,3
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,4
type: atom chem shift
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atom chem shift.val: 1.714
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1,50492,5
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1,50492,6
type: atom chem shift
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1,50492,7
type: atom chem shift
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atom chem shift.val: 2.982
atom chem shift.val err: 0.000

1,50492,8
type: atom chem shift
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1,50492,9
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1,50492,10
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1,50492,11
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1,50492,12
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atom chem shift.val: 0.999
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1,50492,13
type: atom chem shift
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1,50492,14
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1,50492,15
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1,50492,16
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1,50492,17
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1,50492,18
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1,50492,19
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1,50492,20
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1,50492,21
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1,50492,22
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1,50492,23
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1,50492,28
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1,50492,33
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atom chem shift.val: 132.112
atom chem shift.val err: 0.000

1,50492,34
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 132.112
atom chem shift.val err: 0.000

1,50492,35
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 130.398
atom chem shift.val err: 0.000

1,50492,36
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.000

1,50492,37
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.000

1,50492,38
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,39
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val err: 0.004

1,50492,40
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.000

1,50492,41
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 5.902
atom chem shift.val err: 0.003

1,50492,42
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.352
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1,50492,43
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,44
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,45
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,46
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,47
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,48
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,49
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,50
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,51
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,52
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,53
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,54
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,55
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,56
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,57
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,58
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,59
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,60
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,61
type: atom chem shift
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1,50492,62
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,63
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,64
type: atom chem shift
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1,50492,65
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,66
type: atom chem shift
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1,50492,67
type: atom chem shift
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1,50492,68
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,69
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp id: GLN
atom chem shift.comp index id: 7
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 7
atom chem shift.val: 7.920
atom chem shift.val err: 0.001

1,50492,70
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 70
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atom chem shift.comp id: GLN
atom chem shift.comp index id: 7
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 7
atom chem shift.val: 4.037
atom chem shift.val err: 0.002

1,50492,71
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 71
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atom chem shift.comp id: GLN
atom chem shift.comp index id: 7
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 7
atom chem shift.val: 1.728
atom chem shift.val err: 0.005

1,50492,72
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 72
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atom chem shift.comp index id: 7
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 7
atom chem shift.val: 1.728
atom chem shift.val err: 0.005

1,50492,73
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 73
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 7
atom chem shift.val: 2.438
atom chem shift.val err: 0.002

1,50492,74
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 74
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.597
atom chem shift.val err: 0.004

1,50492,75
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.comp id: GLN
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 7
atom chem shift.val: 6.988
atom chem shift.val err: 0.001

1,50492,76
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 7.764
atom chem shift.val err: 0.001

1,50492,77
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 59.005
atom chem shift.val err: 0.042

1,50492,78
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 78
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 7
atom chem shift.val: 28.424
atom chem shift.val err: 0.025

1,50492,79
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 79
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 7
atom chem shift.val: 34.753
atom chem shift.val err: 0.018

1,50492,80
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 8.774
atom chem shift.val err: 0.002

1,50492,81
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 4.421
atom chem shift.val err: 0.005

1,50492,82
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.285
atom chem shift.val err: 0.005

1,50492,83
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.330
atom chem shift.val err: 0.004

1,50492,84
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.116
atom chem shift.val err: 0.001

1,50492,85
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 10.726
atom chem shift.val err: 0.003

1,50492,86
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.327
atom chem shift.val err: 0.002

1,50492,87
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.003

1,50492,88
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.002

1,50492,89
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,90
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,91
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,92
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,93
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,94
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,95
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,96
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,97
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,98
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,99
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,100
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,101
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val err: 0.004

1,50492,102
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,103
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,104
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val: 7.251
atom chem shift.val err: 0.005

1,50492,105
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 105
atom chem shift.ambiguity code: 1
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atom chem shift.comp id: PHE
atom chem shift.comp index id: 9
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 9
atom chem shift.val: 7.114
atom chem shift.val err: 0.002

1,50492,106
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 106
atom chem shift.ambiguity code: 1
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atom chem shift.comp id: PHE
atom chem shift.comp index id: 9
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 9
atom chem shift.val: 61.374
atom chem shift.val err: 0.001

1,50492,107
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 107
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atom chem shift.comp id: PHE
atom chem shift.comp index id: 9
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 9
atom chem shift.val: 38.955
atom chem shift.val err: 0.011

1,50492,108
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 108
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atom chem shift.comp index id: 9
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 9
atom chem shift.val: 132.068
atom chem shift.val err: 0.000

1,50492,109
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 132.068
atom chem shift.val err: 0.000

1,50492,110
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 9
atom chem shift.val: 131.493
atom chem shift.val err: 0.000

1,50492,111
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 131.493
atom chem shift.val err: 0.000

1,50492,112
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 9
atom chem shift.val: 129.876
atom chem shift.val err: 0.000

1,50492,113
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 7.835
atom chem shift.val err: 0.005

1,50492,114
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 10
atom chem shift.val: 4.129
atom chem shift.val err: 0.003

1,50492,115
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.comp id: ALA
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atom chem shift.seq id: 10
atom chem shift.val: 1.568
atom chem shift.val err: 0.003

1,50492,116
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 1.568
atom chem shift.val err: 0.003

1,50492,117
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.568
atom chem shift.val err: 0.003

1,50492,118
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 55.290
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1,50492,119
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 18.353
atom chem shift.val err: 0.020

1,50492,120
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 8.061
atom chem shift.val err: 0.003

1,50492,121
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.540
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1,50492,122
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.736
atom chem shift.val err: 0.003

1,50492,123
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,124
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,125
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,126
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,127
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,128
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,129
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,130
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,131
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,132
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,133
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,134
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,135
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,136
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,137
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,138
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,139
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,140
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val: 1.969
atom chem shift.val err: 0.003

1,50492,141
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 12
atom chem shift.val: 2.115
atom chem shift.val err: 0.004

1,50492,142
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 12
atom chem shift.val: 6.681
atom chem shift.val err: 0.000

1,50492,143
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 6.986
atom chem shift.val err: 0.000

1,50492,144
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 57.706
atom chem shift.val err: 0.026

1,50492,145
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 29.238
atom chem shift.val err: 0.025

1,50492,146
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 34.580
atom chem shift.val err: 0.028

1,50492,147
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.002

1,50492,148
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 4.478
atom chem shift.val err: 0.003

1,50492,149
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.796
atom chem shift.val err: 0.005

1,50492,150
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 3.431
atom chem shift.val err: 0.005

1,50492,151
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.093
atom chem shift.val err: 0.001

1,50492,152
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.884
atom chem shift.val err: 0.004

1,50492,153
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 56.389
atom chem shift.val err: 0.000

1,50492,154
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 28.729
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1,50492,155
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 119.711
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1,50492,156
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 135.842
atom chem shift.val err: 0.000

1,50492,157
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,158
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,159
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,160
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,161
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,162
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,163
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,164
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,165
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,166
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,167
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,168
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,169
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,170
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,171
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,172
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,173
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,174
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,175
type: atom chem shift
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1,50492,176
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val: 3.985
atom chem shift.val err: 0.004

1,50492,177
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.ambiguity code: 1
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atom chem shift.comp id: SER
atom chem shift.comp index id: 15
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 15
atom chem shift.val: 54.630
atom chem shift.val err: 0.000

1,50492,178
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 178
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atom chem shift.comp id: SER
atom chem shift.comp index id: 15
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 15
atom chem shift.val: 63.415
atom chem shift.val err: 0.040

1,50492,179
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.comp id: PRO
atom chem shift.comp index id: 16
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 16
atom chem shift.val: 4.152
atom chem shift.val err: 0.006

1,50492,180
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 180
atom chem shift.ambiguity code: 2
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.005
atom chem shift.val err: 0.005

1,50492,181
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.174
atom chem shift.val err: 0.006

1,50492,182
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 1.836
atom chem shift.val err: 0.003

1,50492,183
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.159
atom chem shift.val err: 0.003

1,50492,184
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 3.966
atom chem shift.val err: 0.004

1,50492,185
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 185
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 4.120
atom chem shift.val err: 0.005

1,50492,186
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 16
atom chem shift.val: 65.322
atom chem shift.val err: 0.011

1,50492,187
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 187
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 32.446
atom chem shift.val err: 0.024

1,50492,188
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 27.942
atom chem shift.val err: 0.023

1,50492,189
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 50.797
atom chem shift.val err: 0.015

1,50492,190
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 8.685
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1,50492,191
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.955
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1,50492,192
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.914
atom chem shift.val err: 0.004

1,50492,193
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.004

1,50492,194
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.700
atom chem shift.val err: 0.006

1,50492,195
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.004

1,50492,196
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,197
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,198
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,199
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,200
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,201
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,202
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,203
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,204
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,205
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,206
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,207
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,208
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,209
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,210
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,211
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,212
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val err: 0.017

1,50492,213
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 7.763
atom chem shift.val err: 0.003

1,50492,214
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 3.791
atom chem shift.val err: 0.002

1,50492,215
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 1.911
atom chem shift.val err: 0.003

1,50492,216
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.242
atom chem shift.val err: 0.007

1,50492,217
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.003

1,50492,218
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 0.922
atom chem shift.val err: 0.002

1,50492,219
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.002

1,50492,220
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 0.922
atom chem shift.val err: 0.002

1,50492,221
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 0.845
atom chem shift.val err: 0.005

1,50492,222
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.005

1,50492,223
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.005

1,50492,224
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 64.167
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1,50492,225
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,226
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,227
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,228
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,229
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,230
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,231
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,232
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,233
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,234
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,235
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,236
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,237
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,238
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,239
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,240
type: atom chem shift
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1,50492,241
type: atom chem shift
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1,50492,242
type: atom chem shift
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1,50492,243
type: atom chem shift
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1,50492,244
type: atom chem shift
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1,50492,245
type: atom chem shift
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1,50492,246
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,247
type: atom chem shift
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1,50492,248
type: atom chem shift
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atom chem shift.val err: 0.015

1,50492,249
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp id: ORN
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 22
atom chem shift.val: 8.003
atom chem shift.val err: 0.003

1,50492,250
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp id: ORN
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 22
atom chem shift.val: 4.128
atom chem shift.val err: 0.002

1,50492,251
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp id: ORN
atom chem shift.comp index id: 22
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 22
atom chem shift.val: 1.980
atom chem shift.val err: 0.004

1,50492,252
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 1.980
atom chem shift.val err: 0.004

1,50492,253
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 1.787
atom chem shift.val err: 0.008

1,50492,254
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.884
atom chem shift.val err: 0.002

1,50492,255
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 2.988
atom chem shift.val err: 0.002

1,50492,256
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp id: ORN
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.988
atom chem shift.val err: 0.002

1,50492,257
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 7.793
atom chem shift.val err: 0.001

1,50492,258
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 7.793
atom chem shift.val err: 0.001

1,50492,259
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 58.748
atom chem shift.val err: 0.007

1,50492,260
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 29.786
atom chem shift.val err: 0.025

1,50492,261
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 26.549
atom chem shift.val err: 0.039

1,50492,262
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 41.712
atom chem shift.val err: 0.105

1,50492,263
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 8.034
atom chem shift.val err: 0.004

1,50492,264
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 4.191
atom chem shift.val err: 0.002

1,50492,265
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 1.541
atom chem shift.val err: 0.004

1,50492,266
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val err: 0.004

1,50492,267
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,268
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.val: 55.106
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1,50492,269
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,270
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,271
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,272
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,273
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,274
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,275
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,276
type: atom chem shift
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1,50492,277
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,278
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,279
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,280
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,281
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,282
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,283
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,284
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.entity id: 1
atom chem shift.seq id: 24
atom chem shift.val: 17.716
atom chem shift.val err: 0.027

1,50492,285
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 285
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atom chem shift.comp id: ILE
atom chem shift.comp index id: 24
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 24
atom chem shift.val: 13.920
atom chem shift.val err: 0.028

1,50492,286
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 286
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atom chem shift.comp id: ASN
atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 25
atom chem shift.val: 8.090
atom chem shift.val err: 0.001

1,50492,287
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 287
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atom chem shift.comp id: ASN
atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 25
atom chem shift.val: 4.603
atom chem shift.val err: 0.005

1,50492,288
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 288
atom chem shift.ambiguity code: 2
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atom chem shift.comp id: ASN
atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 25
atom chem shift.val: 2.814
atom chem shift.val err: 0.003

1,50492,289
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 289
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atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 25
atom chem shift.val: 2.859
atom chem shift.val err: 0.005

1,50492,290
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 290
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atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 25
atom chem shift.val: 6.889
atom chem shift.val err: 0.000

1,50492,291
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 291
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 25
atom chem shift.val: 7.558
atom chem shift.val err: 0.001

1,50492,292
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 25
atom chem shift.val: 55.324
atom chem shift.val err: 0.000

1,50492,293
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.comp index id: 25
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 25
atom chem shift.val: 38.920
atom chem shift.val err: 0.019

1,50492,294
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 294
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 26
atom chem shift.val: 7.995
atom chem shift.val err: 0.003

1,50492,295
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 26
atom chem shift.val: 4.659
atom chem shift.val err: 0.007

1,50492,296
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.entity assembly id: 1
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atom chem shift.val: 2.716
atom chem shift.val err: 0.006

1,50492,297
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.comp id: ASN
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atom chem shift.val: 2.753
atom chem shift.val err: 0.005

1,50492,298
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 7.027
atom chem shift.val err: 0.002

1,50492,299
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 7.531
atom chem shift.val err: 0.003

1,50492,300
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 54.263
atom chem shift.val err: 0.000

1,50492,301
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 39.538
atom chem shift.val err: 0.028

1,50492,302
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.seq id: 27
atom chem shift.val: 7.816
atom chem shift.val err: 0.001

1,50492,303
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.val: 4.355
atom chem shift.val err: 0.006

1,50492,304
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 2.865
atom chem shift.val err: 0.003

1,50492,305
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,306
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,307
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,308
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,309
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,310
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 59.159
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1,50492,311
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,312
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,313
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,314
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,315
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,316
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,317
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,318
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,319
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,320
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 28
atom chem shift.val: 1.617
atom chem shift.val err: 0.000

1,50492,321
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.comp index id: 28
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 28
atom chem shift.val: 2.964
atom chem shift.val err: 0.004

1,50492,322
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 322
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atom chem shift.comp index id: 28
atom chem shift.entity assembly id: 1
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atom chem shift.seq id: 28
atom chem shift.val: 2.964
atom chem shift.val err: 0.004

1,50492,323
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
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atom chem shift.seq id: 28
atom chem shift.val: 7.604
atom chem shift.val err: 0.000

1,50492,324
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.604
atom chem shift.val err: 0.000

1,50492,325
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 55.227
atom chem shift.val err: 0.044

1,50492,326
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 29.890
atom chem shift.val err: 0.018

1,50492,327
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 8.126
atom chem shift.val err: 0.001

1,50492,328
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 4.541
atom chem shift.val err: 0.004

1,50492,329
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.227
atom chem shift.val err: 0.004

1,50492,330
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 3.325
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1,50492,331
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,332
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 10.556
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1,50492,333
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.712
atom chem shift.val err: 0.002

1,50492,334
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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atom chem shift.val: 7.431
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1,50492,335
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
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1,50492,336
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,337
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,338
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,339
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,340
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,341
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,342
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,343
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,344
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,345
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,346
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,347
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,348
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,349
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,350
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,351
type: atom chem shift
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1,50492,352
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,353
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,354
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,355
type: atom chem shift
of datablock: info:bmrb/50492
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1,50492,356
type: atom chem shift
of datablock: info:bmrb/50492
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atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.auth atom id: CG
atom chem shift.auth comp id: ORN
atom chem shift.auth seq id: 30
atom chem shift.comp id: ORN
atom chem shift.comp index id: 30
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 30
atom chem shift.val: 26.029
atom chem shift.val err: 0.046

1,50492,357
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 357
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 0
atom chem shift.atom id: CD
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.auth atom id: CD
atom chem shift.auth comp id: ORN
atom chem shift.auth seq id: 30
atom chem shift.comp id: ORN
atom chem shift.comp index id: 30
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 30
atom chem shift.val: 41.726
atom chem shift.val err: 0.110

1,50492,358
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 358
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 0
atom chem shift.atom id: HN1
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.auth atom id: HN1
atom chem shift.auth comp id: NH2
atom chem shift.auth seq id: 31
atom chem shift.comp id: NH2
atom chem shift.comp index id: 31
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 31
atom chem shift.val: 7.023
atom chem shift.val err: 0.005

1,50492,359
type: atom chem shift
of datablock: info:bmrb/50492
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 50492
atom chem shift.id: 359
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 0
atom chem shift.atom id: HN2
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.auth atom id: HN2
atom chem shift.auth comp id: NH2
atom chem shift.auth seq id: 31
atom chem shift.comp id: NH2
atom chem shift.comp index id: 31
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 31
atom chem shift.val: 7.090
atom chem shift.val err: 0.006

50492,ORD
type: chem comp
of datablock: info:bmrb/50492
reference to entry: entry
chem comp.entry id: 50492
chem comp.id: ORD
chem comp.ambiguous flag: no
chem comp.aromatic: no
chem comp.bmrb code: ORD
chem comp.formal charge: 0
chem comp.formula: C5 H12 N2 O2
chem comp.formula weight: 132.161
chem comp.ideal coordinates details: Corina
chem comp.ideal coordinates missing flag: no
chem comp.inchi code: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
chem comp.initial date: 2012-11-19Z
chem comp.model coordinates db code: 1DSR
chem comp.model coordinates missing flag: no
chem comp.modified date: 2012-11-19Z
chem comp.name: D-ORNITHINE
chem comp.number atoms all: 21
chem comp.number atoms nh: 9
chem comp.pdb code: ORD
chem comp.processing site: EBI
chem comp.provenance: PDB
chem comp.release status: REL
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_ORD
chem comp.three letter code: ORD
chem comp.type: D-PEPTIDE LINKING

info:pdb-ccd/ORD

pdb-ccd:ORD

info:pdb.ligand/ORD

pdb.ligand:ORD

50492,DPR
type: chem comp
of datablock: info:bmrb/50492
reference to entry: entry
chem comp.entry id: 50492
chem comp.id: DPR
chem comp.ambiguous flag: no
chem comp.aromatic: no
chem comp.bmrb code: DPR
chem comp.formal charge: 0
chem comp.formula: C5 H9 N O2
chem comp.formula weight: 115.130
chem comp.ideal coordinates details: Corina
chem comp.ideal coordinates missing flag: no
chem comp.inchi code: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
chem comp.initial date: 2012-11-19Z
chem comp.model coordinates missing flag: yes
chem comp.modified date: 2012-11-19Z
chem comp.name: D-PROLINE
chem comp.number atoms all: 17
chem comp.number atoms nh: 8
chem comp.one letter code: P
chem comp.pdb code: DPR
chem comp.processing site: EBI
chem comp.provenance: PDB
chem comp.release status: REL
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_DPR
chem comp.three letter code: DPR
chem comp.type: D-PEPTIDE LINKING

info:pdb-ccd/DPR

pdb-ccd:DPR

info:pdb.ligand/DPR

pdb.ligand:DPR

50492,ORN
type: chem comp
of datablock: info:bmrb/50492
reference to entry: entry
chem comp.entry id: 50492
chem comp.id: ORN
chem comp.ambiguous flag: no
chem comp.aromatic: no
chem comp.bmrb code: ORN
chem comp.formal charge: 0
chem comp.formula: C5 H12 N2 O2
chem comp.formula weight: 132.161
chem comp.ideal coordinates details: Corina
chem comp.ideal coordinates missing flag: no
chem comp.inchi code: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
chem comp.initial date: 2012-11-19Z
chem comp.model coordinates missing flag: no
chem comp.modified date: 2012-11-19Z
chem comp.mon nstd parent comp id: ALA
chem comp.name: L-ornithine
chem comp.number atoms all: 21
chem comp.number atoms nh: 9
chem comp.one letter code: A
chem comp.pdb code: ORN
chem comp.processing site: RCSB
chem comp.provenance: PDB
chem comp.release status: REL
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_ORN
chem comp.three letter code: ORN
chem comp.type: L-PEPTIDE LINKING

info:pdb-ccd/ORN

pdb-ccd:ORN

info:pdb.ligand/ORN

pdb.ligand:ORN

50492,NH2
type: chem comp
of datablock: info:bmrb/50492
reference to entry: entry
chem comp.entry id: 50492
chem comp.id: NH2
chem comp.ambiguous flag: yes
chem comp.aromatic: no
chem comp.bmrb code: NH2
chem comp.formal charge: 0
chem comp.formula: H2 N
chem comp.formula weight: 16.023
chem comp.ideal coordinates details: OpenEye OEToolkits
chem comp.ideal coordinates missing flag: no
chem comp.inchi code: InChI=1/H3N/h1H3
chem comp.initial date: 2012-11-19Z
chem comp.model coordinates db code: 2FLY
chem comp.model coordinates missing flag: no
chem comp.modified date: 2012-11-19Z
chem comp.name: AMINO GROUP
chem comp.number atoms all: 3
chem comp.number atoms nh: 1
chem comp.pdb code: NH2
chem comp.processing site: RCSB
chem comp.provenance: PDB
chem comp.release status: REL
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_NH2
chem comp.three letter code: NH2
chem comp.type: NON-POLYMER

info:pdb-ccd/NH2

pdb-ccd:NH2

info:pdb.ligand/NH2

pdb.ligand:NH2

N,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: N
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: N
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: N
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 21.260
chem comp atom.model cartn x ideal: -0.758
chem comp atom.model cartn y: 24.134
chem comp atom.model cartn y ideal: 1.774
chem comp atom.model cartn z: 16.013
chem comp atom.model cartn z ideal: 0.274
chem comp atom.pdb atom id: N
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: N

CA,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CA
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 22.332
chem comp atom.model cartn x ideal: -0.782
chem comp atom.model cartn y: 23.116
chem comp atom.model cartn y ideal: 0.321
chem comp atom.model cartn z: 15.912
chem comp atom.model cartn z ideal: 0.488
chem comp atom.pdb atom id: CA
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: R
chem comp atom.type symbol: C

CB,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CB
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CB
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CB
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.067
chem comp atom.model cartn x ideal: 0.368
chem comp atom.model cartn y: 23.216
chem comp atom.model cartn y ideal: -0.327
chem comp atom.model cartn z: 14.545
chem comp atom.model cartn z ideal: -0.286
chem comp atom.pdb atom id: CB
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CG,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CG
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CG
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CG
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.847
chem comp atom.model cartn x ideal: 1.703
chem comp atom.model cartn y: 24.521
chem comp atom.model cartn y ideal: 0.146
chem comp atom.model cartn z: 14.261
chem comp atom.model cartn z ideal: 0.294
chem comp atom.pdb atom id: CG
chem comp atom.pdbx ordinal: 4
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CD,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CD
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CD
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CD
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 24.468
chem comp atom.model cartn x ideal: 2.853
chem comp atom.model cartn y: 24.535
chem comp atom.model cartn y ideal: -0.502
chem comp atom.model cartn z: 12.855
chem comp atom.model cartn z ideal: -0.479
chem comp atom.pdb atom id: CD
chem comp atom.pdbx ordinal: 5
chem comp atom.stereo config: N
chem comp atom.type symbol: C

NE,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: NE
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: NE
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: NE
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 25.091
chem comp atom.model cartn x ideal: 4.135
chem comp atom.model cartn y: 25.853
chem comp atom.model cartn y ideal: -0.049
chem comp atom.model cartn z: 12.605
chem comp atom.model cartn z ideal: 0.078
chem comp atom.pdb atom id: NE
chem comp atom.pdbx ordinal: 6
chem comp atom.stereo config: N
chem comp atom.type symbol: N

O,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: O
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: O
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: O
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 20.797
chem comp atom.model cartn x ideal: -2.762
chem comp atom.model cartn y: 21.414
chem comp atom.model cartn y ideal: 0.392
chem comp atom.model cartn z: 15.164
chem comp atom.model cartn z ideal: -0.787
chem comp atom.pdb atom id: O
chem comp atom.pdbx ordinal: 7
chem comp atom.stereo config: N
chem comp atom.type symbol: O

OXT,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: OXT
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: OXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: OXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: 22.101
chem comp atom.model cartn x ideal: -2.518
chem comp atom.model cartn y: 20.852
chem comp atom.model cartn y ideal: -1.434
chem comp atom.model cartn z: 16.914
chem comp atom.model cartn z ideal: 0.435
chem comp atom.pdb atom id: OXT
chem comp atom.pdbx ordinal: 8
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: C
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: C
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: C
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 21.664
chem comp atom.model cartn x ideal: -2.093
chem comp atom.model cartn y: 21.719
chem comp atom.model cartn y ideal: -0.237
chem comp atom.model cartn z: 15.988
chem comp atom.model cartn z ideal: -0.002
chem comp atom.pdb atom id: C
chem comp atom.pdbx ordinal: 9
chem comp atom.stereo config: N
chem comp atom.type symbol: C

H,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: H
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: H
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 21.107
chem comp atom.model cartn x ideal: -0.860
chem comp atom.model cartn y: 24.363
chem comp atom.model cartn y ideal: 1.997
chem comp atom.model cartn z: 16.974
chem comp atom.model cartn z ideal: -0.705
chem comp atom.pdb atom id: H
chem comp atom.pdbx ordinal: 10
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H2,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: H2
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: H2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 21.533
chem comp atom.model cartn x ideal: -1.468
chem comp atom.model cartn y: 24.956
chem comp atom.model cartn y ideal: 2.232
chem comp atom.model cartn z: 15.514
chem comp atom.model cartn z ideal: 0.825
chem comp atom.pdb atom id: H2
chem comp atom.pdbx ordinal: 11
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HA,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HA
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.058
chem comp atom.model cartn x ideal: -0.670
chem comp atom.model cartn y: 23.275
chem comp atom.model cartn y ideal: 0.108
chem comp atom.model cartn z: 16.723
chem comp atom.model cartn z ideal: 1.551
chem comp atom.pdb atom id: HA
chem comp atom.pdbx ordinal: 12
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB2,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB2
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.794
chem comp atom.model cartn x ideal: 0.299
chem comp atom.model cartn y: 22.392
chem comp atom.model cartn y ideal: -1.411
chem comp atom.model cartn z: 14.509
chem comp atom.model cartn z ideal: -0.200
chem comp atom.pdb atom id: HB2
chem comp atom.pdbx ordinal: 13
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB3,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB3
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 22.272
chem comp atom.model cartn x ideal: 0.307
chem comp atom.model cartn y: 23.182
chem comp atom.model cartn y ideal: -0.041
chem comp atom.model cartn z: 13.785
chem comp atom.model cartn z ideal: -1.336
chem comp atom.pdb atom id: HB3
chem comp atom.pdbx ordinal: 14
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG2,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG2
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.152
chem comp atom.model cartn x ideal: 1.773
chem comp atom.model cartn y: 25.369
chem comp atom.model cartn y ideal: 1.230
chem comp atom.model cartn z: 14.345
chem comp atom.model cartn z ideal: 0.208
chem comp atom.pdb atom id: HG2
chem comp atom.pdbx ordinal: 15
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG3,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG3
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 24.665
chem comp atom.model cartn x ideal: 1.765
chem comp atom.model cartn y: 24.592
chem comp atom.model cartn y ideal: -0.140
chem comp atom.model cartn z: 14.993
chem comp atom.model cartn z ideal: 1.344
chem comp atom.pdb atom id: HG3
chem comp atom.pdbx ordinal: 16
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD2,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD2
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 25.233
chem comp atom.model cartn x ideal: 2.783
chem comp atom.model cartn y: 23.748
chem comp atom.model cartn y ideal: -1.587
chem comp atom.model cartn z: 12.784
chem comp atom.model cartn z ideal: -0.393
chem comp atom.pdb atom id: HD2
chem comp atom.pdbx ordinal: 17
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD3,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD3
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 23.684
chem comp atom.model cartn x ideal: 2.792
chem comp atom.model cartn y: 24.352
chem comp atom.model cartn y ideal: -0.217
chem comp atom.model cartn z: 12.106
chem comp atom.model cartn z ideal: -1.529
chem comp atom.pdb atom id: HD3
chem comp atom.pdbx ordinal: 18
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HE1,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HE1
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HE1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HE1
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 25.232
chem comp atom.model cartn x ideal: 4.189
chem comp atom.model cartn y: 26.326
chem comp atom.model cartn y ideal: -0.245
chem comp atom.model cartn z: 13.475
chem comp atom.model cartn z ideal: 1.066
chem comp atom.pdb atom id: HE1
chem comp atom.pdbx ordinal: 19
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HE2,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HE2
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HE2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HE2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 25.972
chem comp atom.model cartn x ideal: 4.911
chem comp atom.model cartn y: 25.724
chem comp atom.model cartn y ideal: -0.463
chem comp atom.model cartn z: 12.150
chem comp atom.model cartn z ideal: -0.416
chem comp atom.pdb atom id: HE2
chem comp atom.pdbx ordinal: 20
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HXT,ORD,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HXT
chem comp atom.comp id: ORD
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 21.645
chem comp atom.model cartn x ideal: -3.365
chem comp atom.model cartn y: 20.025
chem comp atom.model cartn y ideal: -1.750
chem comp atom.model cartn z: 16.814
chem comp atom.model cartn z ideal: 0.093
chem comp atom.pdb atom id: HXT
chem comp atom.pdbx ordinal: 21
chem comp atom.stereo config: N
chem comp atom.type symbol: H

N,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: N
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: N
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: N
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -4.206
chem comp atom.model cartn x ideal: 0.814
chem comp atom.model cartn y: 7.451
chem comp atom.model cartn y ideal: 0.974
chem comp atom.model cartn z: -17.843
chem comp atom.model cartn z ideal: 0.670
chem comp atom.pdb atom id: N
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: N

CA,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CA
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -3.893
chem comp atom.model cartn x ideal: -0.014
chem comp atom.model cartn y: 8.671
chem comp atom.model cartn y ideal: -0.244
chem comp atom.model cartn z: -18.566
chem comp atom.model cartn z ideal: 0.598
chem comp atom.pdb atom id: CA
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: R
chem comp atom.type symbol: C

CB,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CB
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CB
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CB
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.242
chem comp atom.model cartn x ideal: 0.728
chem comp atom.model cartn y: 9.255
chem comp atom.model cartn y ideal: -1.247
chem comp atom.model cartn z: -18.952
chem comp atom.model cartn z ideal: -0.310
chem comp atom.pdb atom id: CB
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CG,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CG
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CG
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CG
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.239
chem comp atom.model cartn x ideal: 2.199
chem comp atom.model cartn y: 8.113
chem comp atom.model cartn y ideal: -0.759
chem comp atom.model cartn z: -18.840
chem comp atom.model cartn z ideal: -0.242
chem comp atom.pdb atom id: CG
chem comp atom.pdbx ordinal: 4
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CD,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CD
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CD
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CD
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.571
chem comp atom.model cartn x ideal: 2.016
chem comp atom.model cartn y: 6.986
chem comp atom.model cartn y ideal: 0.777
chem comp atom.model cartn z: -18.070
chem comp atom.model cartn z ideal: -0.168
chem comp atom.pdb atom id: CD
chem comp atom.pdbx ordinal: 5
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: C
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: C
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: C
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -2.999
chem comp atom.model cartn x ideal: -1.360
chem comp atom.model cartn y: 8.379
chem comp atom.model cartn y ideal: 0.086
chem comp atom.model cartn z: -19.774
chem comp atom.model cartn z ideal: 0.006
chem comp atom.pdb atom id: C
chem comp atom.pdbx ordinal: 6
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: O
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: O
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: O
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -3.431
chem comp atom.model cartn x ideal: -1.509
chem comp atom.model cartn y: 7.734
chem comp atom.model cartn y ideal: 1.105
chem comp atom.model cartn z: -20.727
chem comp atom.model cartn z ideal: -0.626
chem comp atom.pdb atom id: O
chem comp atom.pdbx ordinal: 7
chem comp atom.stereo config: N
chem comp atom.type symbol: O

OXT,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: OXT
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: OXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: OXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x ideal: -2.393
chem comp atom.model cartn y ideal: -0.753
chem comp atom.model cartn z ideal: 0.180
chem comp atom.pdb atom id: OXT
chem comp atom.pdbx ordinal: 8
chem comp atom.stereo config: N
chem comp atom.type symbol: O

H,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: H
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HT1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: -3.576
chem comp atom.model cartn x ideal: 0.293
chem comp atom.model cartn y: 6.736
chem comp atom.model cartn y ideal: 1.784
chem comp atom.model cartn z: -18.147
chem comp atom.model cartn z ideal: 0.370
chem comp atom.pdb atom id: H
chem comp atom.pdbx ordinal: 9
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HA,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HA
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -3.318
chem comp atom.model cartn x ideal: -0.138
chem comp atom.model cartn y: 9.388
chem comp atom.model cartn y ideal: -0.667
chem comp atom.model cartn z: -17.962
chem comp atom.model cartn z ideal: 1.595
chem comp atom.pdb atom id: HA
chem comp atom.pdbx ordinal: 10
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB2,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB2
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.517
chem comp atom.model cartn x ideal: 0.639
chem comp atom.model cartn y: 10.078
chem comp atom.model cartn y ideal: -2.260
chem comp atom.model cartn z: -18.276
chem comp atom.model cartn z ideal: 0.083
chem comp atom.pdb atom id: HB2
chem comp atom.pdbx ordinal: 11
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB3,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB3
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.215
chem comp atom.model cartn x ideal: 0.351
chem comp atom.model cartn y: 9.648
chem comp atom.model cartn y ideal: -1.194
chem comp atom.model cartn z: -19.979
chem comp atom.model cartn z ideal: -1.331
chem comp atom.pdb atom id: HB3
chem comp atom.pdbx ordinal: 12
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG2,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG2
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -7.140
chem comp atom.model cartn x ideal: 2.695
chem comp atom.model cartn y: 8.451
chem comp atom.model cartn y ideal: -1.137
chem comp atom.model cartn z: -18.307
chem comp atom.model cartn z ideal: 0.653
chem comp atom.pdb atom id: HG2
chem comp atom.pdbx ordinal: 13
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG3,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG3
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.527
chem comp atom.model cartn x ideal: 2.747
chem comp atom.model cartn y: 7.765
chem comp atom.model cartn y ideal: -1.045
chem comp atom.model cartn z: -19.843
chem comp atom.model cartn z ideal: -1.140
chem comp atom.pdb atom id: HG3
chem comp atom.pdbx ordinal: 14
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD2,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD2
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.580
chem comp atom.model cartn x ideal: 1.855
chem comp atom.model cartn y: 6.051
chem comp atom.model cartn y ideal: 1.188
chem comp atom.model cartn z: -18.650
chem comp atom.model cartn z ideal: -1.165
chem comp atom.pdb atom id: HD2
chem comp atom.pdbx ordinal: 15
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD3,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD3
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.088
chem comp atom.model cartn x ideal: 2.885
chem comp atom.model cartn y: 6.796
chem comp atom.model cartn y ideal: 1.241
chem comp atom.model cartn z: -17.118
chem comp atom.model cartn z ideal: 0.299
chem comp atom.pdb atom id: HD3
chem comp atom.pdbx ordinal: 16
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HXT,DPR,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HXT
chem comp atom.comp id: DPR
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x ideal: -3.237
chem comp atom.model cartn y ideal: -0.500
chem comp atom.model cartn z ideal: -0.219
chem comp atom.pdb atom id: HXT
chem comp atom.pdbx ordinal: 17
chem comp atom.stereo config: N
chem comp atom.type symbol: H

N,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: N
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: N
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: N
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 60.217
chem comp atom.model cartn x ideal: 0.747
chem comp atom.model cartn y: 198.291
chem comp atom.model cartn y ideal: 1.775
chem comp atom.model cartn z: 50.550
chem comp atom.model cartn z ideal: 0.281
chem comp atom.pdb atom id: N
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: N

CA,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CA
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.991
chem comp atom.model cartn x ideal: 0.791
chem comp atom.model cartn y: 198.276
chem comp atom.model cartn y ideal: 0.322
chem comp atom.model cartn z: 49.700
chem comp atom.model cartn z ideal: 0.493
chem comp atom.pdb atom id: CA
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: S
chem comp atom.type symbol: C

CB,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CB
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CB
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CB
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.217
chem comp atom.model cartn x ideal: -0.353
chem comp atom.model cartn y: 196.979
chem comp atom.model cartn y ideal: -0.340
chem comp atom.model cartn z: 49.925
chem comp atom.model cartn z ideal: -0.275
chem comp atom.pdb atom id: CB
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CG,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CG
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CG
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CG
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 57.679
chem comp atom.model cartn x ideal: -1.692
chem comp atom.model cartn y: 196.811
chem comp atom.model cartn y ideal: 0.114
chem comp atom.model cartn z: 51.343
chem comp atom.model cartn z ideal: 0.310
chem comp atom.pdb atom id: CG
chem comp atom.pdbx ordinal: 4
chem comp atom.stereo config: N
chem comp atom.type symbol: C

CD,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: CD
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: CD
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: CD
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 56.975
chem comp atom.model cartn x ideal: -2.836
chem comp atom.model cartn y: 195.478
chem comp atom.model cartn y ideal: -0.549
chem comp atom.model cartn z: 51.502
chem comp atom.model cartn z ideal: -0.459
chem comp atom.pdb atom id: CD
chem comp atom.pdbx ordinal: 5
chem comp atom.stereo config: N
chem comp atom.type symbol: C

NE,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: NE
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: NE
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: NE
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 56.147
chem comp atom.model cartn x ideal: -4.121
chem comp atom.model cartn y: 195.435
chem comp atom.model cartn y ideal: -0.113
chem comp atom.model cartn z: 52.723
chem comp atom.model cartn z ideal: 0.104
chem comp atom.pdb atom id: NE
chem comp atom.pdbx ordinal: 6
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: C
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: C
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: C
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.092
chem comp atom.model cartn x ideal: 2.108
chem comp atom.model cartn y: 199.492
chem comp atom.model cartn y ideal: -0.218
chem comp atom.model cartn z: 49.963
chem comp atom.model cartn z ideal: -0.001
chem comp atom.pdb atom id: C
chem comp atom.pdbx ordinal: 7
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: O
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: O
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: O
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.299
chem comp atom.model cartn x ideal: 2.766
chem comp atom.model cartn y: 200.196
chem comp atom.model cartn y ideal: 0.421
chem comp atom.model cartn z: 50.976
chem comp atom.model cartn z ideal: -0.789
chem comp atom.pdb atom id: O
chem comp atom.pdbx ordinal: 8
chem comp atom.stereo config: N
chem comp atom.type symbol: O

OXT,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: OXT
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: OXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: OXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: 57.212
chem comp atom.model cartn x ideal: 2.551
chem comp atom.model cartn y: 199.757
chem comp atom.model cartn y ideal: -1.408
chem comp atom.model cartn z: 49.119
chem comp atom.model cartn z ideal: 0.433
chem comp atom.pdb atom id: OXT
chem comp atom.pdbx ordinal: 9
chem comp atom.stereo config: N
chem comp atom.type symbol: O

H,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: H
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: H
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 60.718
chem comp atom.model cartn x ideal: 0.842
chem comp atom.model cartn y: 199.143
chem comp atom.model cartn y ideal: 2.000
chem comp atom.model cartn z: 50.398
chem comp atom.model cartn z ideal: -0.698
chem comp atom.pdb atom id: H
chem comp atom.pdbx ordinal: 10
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H2,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: H2
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: H2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: 59.956
chem comp atom.model cartn x ideal: -0.099
chem comp atom.model cartn y: 198.226
chem comp atom.model cartn y ideal: 2.171
chem comp atom.model cartn z: 51.513
chem comp atom.model cartn z ideal: 0.663
chem comp atom.pdb atom id: H2
chem comp atom.pdbx ordinal: 11
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HA,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HA
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HA
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HA
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 59.300
chem comp atom.model cartn x ideal: 0.687
chem comp atom.model cartn y: 198.307
chem comp atom.model cartn y ideal: 0.108
chem comp atom.model cartn z: 48.645
chem comp atom.model cartn z ideal: 1.557
chem comp atom.pdb atom id: HA
chem comp atom.pdbx ordinal: 12
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB2,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB2
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 57.366
chem comp atom.model cartn x ideal: -0.300
chem comp atom.model cartn y: 196.960
chem comp atom.model cartn y ideal: -0.053
chem comp atom.model cartn z: 49.228
chem comp atom.model cartn z ideal: -1.326
chem comp atom.pdb atom id: HB2
chem comp atom.pdbx ordinal: 13
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HB3,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HB3
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HB3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HB3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.888
chem comp atom.model cartn x ideal: -0.269
chem comp atom.model cartn y: 196.135
chem comp atom.model cartn y ideal: -1.424
chem comp atom.model cartn z: 49.708
chem comp atom.model cartn z ideal: -0.191
chem comp atom.pdb atom id: HB3
chem comp atom.pdbx ordinal: 14
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG2,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG2
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 58.517
chem comp atom.model cartn x ideal: -1.745
chem comp atom.model cartn y: 196.863
chem comp atom.model cartn y ideal: -0.174
chem comp atom.model cartn z: 52.054
chem comp atom.model cartn z ideal: 1.360
chem comp atom.pdb atom id: HG2
chem comp atom.pdbx ordinal: 15
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HG3,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HG3
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HG3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HG3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 56.967
chem comp atom.model cartn x ideal: -1.776
chem comp atom.model cartn y: 197.622
chem comp atom.model cartn y ideal: 1.197
chem comp atom.model cartn z: 51.556
chem comp atom.model cartn z ideal: 0.225
chem comp atom.pdb atom id: HG3
chem comp atom.pdbx ordinal: 16
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD2,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD2
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 56.329
chem comp atom.model cartn x ideal: -2.783
chem comp atom.model cartn y: 195.311
chem comp atom.model cartn y ideal: -0.262
chem comp atom.model cartn z: 50.628
chem comp atom.model cartn z ideal: -1.509
chem comp atom.pdb atom id: HD2
chem comp atom.pdbx ordinal: 17
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HD3,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HD3
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HD3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HD3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 57.731
chem comp atom.model cartn x ideal: -2.751
chem comp atom.model cartn y: 194.681
chem comp atom.model cartn y ideal: -1.633
chem comp atom.model cartn z: 51.557
chem comp atom.model cartn z ideal: -0.374
chem comp atom.pdb atom id: HD3
chem comp atom.pdbx ordinal: 18
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HE1,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HE1
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HE1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HE1
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 55.700
chem comp atom.model cartn x ideal: -4.197
chem comp atom.model cartn y: 194.543
chem comp atom.model cartn y ideal: 0.893
chem comp atom.model cartn z: 52.792
chem comp atom.model cartn z ideal: 0.095
chem comp atom.pdb atom id: HE1
chem comp atom.pdbx ordinal: 19
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HE2,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HE2
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HE2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HE2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: 56.727
chem comp atom.model cartn x ideal: -4.894
chem comp atom.model cartn y: 195.580
chem comp atom.model cartn y ideal: -0.537
chem comp atom.model cartn z: 53.524
chem comp atom.model cartn z ideal: -0.387
chem comp atom.pdb atom id: HE2
chem comp atom.pdbx ordinal: 20
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HXT,ORN,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HXT
chem comp atom.comp id: ORN
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: HXT
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HXT
chem comp atom.charge: 0
chem comp atom.leaving atom flag: yes
chem comp atom.model cartn x: 56.755
chem comp atom.model cartn x ideal: 3.401
chem comp atom.model cartn y: 200.549
chem comp atom.model cartn y ideal: -1.713
chem comp atom.model cartn z: 49.376
chem comp atom.model cartn z ideal: 0.087
chem comp atom.pdb atom id: HXT
chem comp atom.pdbx ordinal: 21
chem comp atom.stereo config: N
chem comp atom.type symbol: H

N,NH2,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: N
chem comp atom.comp id: NH2
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: N
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: N
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 10.091
chem comp atom.model cartn x ideal: 0.000
chem comp atom.model cartn y: 8.978
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: -7.810
chem comp atom.model cartn z ideal: 0.000
chem comp atom.pdb atom id: N
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: N

HN1,NH2,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HN1
chem comp atom.comp id: NH2
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: 1HN
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HN1
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 9.517
chem comp atom.model cartn x ideal: -0.385
chem comp atom.model cartn y: 8.769
chem comp atom.model cartn y ideal: -0.545
chem comp atom.model cartn z: -7.044
chem comp atom.model cartn z ideal: -0.771
chem comp atom.pdb atom id: HN1
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HN2,NH2,50492
type: chem comp atom
of datablock: info:bmrb/50492
reference to entry: entry
chem comp atom.atom id: HN2
chem comp atom.comp id: NH2
chem comp atom.entry id: 50492
chem comp atom.align: 1
chem comp atom.alt atom id: 2HN
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HN2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: 10.323
chem comp atom.model cartn x ideal: 1.020
chem comp atom.model cartn y: 9.890
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: -8.082
chem comp atom.model cartn z ideal: 0.000
chem comp atom.pdb atom id: HN2
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: H

ORD,50492,1
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 1
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.value order: SING

NH2,50492,2
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: NH2
chem comp bond.entry id: 50492
chem comp bond.id: 2
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: HN1
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,3
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 3
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,4
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 4
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,5
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 5
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CD
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,6
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 6
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,7
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 7
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.value order: SING

NH2,50492,8
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: NH2
chem comp bond.entry id: 50492
chem comp bond.id: 8
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: HN2
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,9
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 9
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.ordinal: 3
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,10
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 10
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.ordinal: 3
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,11
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 11
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.ordinal: 3
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,12
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 12
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.ordinal: 4
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,13
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 13
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.ordinal: 4
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,14
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 14
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.ordinal: 4
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,15
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 15
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.ordinal: 5
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,16
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 16
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.ordinal: 5
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,17
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 17
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.ordinal: 5
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,18
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 18
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.ordinal: 6
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,19
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 19
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: NE
chem comp bond.ordinal: 6
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,20
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 20
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.ordinal: 6
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,21
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 21
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.ordinal: 7
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,22
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 22
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.ordinal: 7
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

ORN,50492,23
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 23
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.ordinal: 7
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,24
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 24
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.ordinal: 8
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,25
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 25
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.ordinal: 8
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,26
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 26
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.ordinal: 8
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,27
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 27
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.ordinal: 9
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,28
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 28
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.ordinal: 9
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,29
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 29
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.ordinal: 9
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,30
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 30
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.ordinal: 10
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,31
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 31
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.ordinal: 10
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,32
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 32
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.ordinal: 10
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,33
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 33
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.ordinal: 11
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,34
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 34
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.ordinal: 11
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,35
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 35
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.ordinal: 11
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,36
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 36
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.ordinal: 12
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,37
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 37
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.ordinal: 12
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,38
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 38
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.ordinal: 12
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,39
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
chem comp bond.id: 39
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.ordinal: 13
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,40
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 40
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD2
chem comp bond.ordinal: 13
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,41
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 41
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: NE
chem comp bond.ordinal: 13
chem comp bond.stereo config: N
chem comp bond.value order: SING

DPR,50492,42
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: DPR
chem comp bond.entry id: 50492
chem comp bond.id: 42
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD3
chem comp bond.ordinal: 14
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORN,50492,43
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORN
chem comp bond.entry id: 50492
chem comp bond.id: 43
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD2
chem comp bond.ordinal: 14
chem comp bond.stereo config: N
chem comp bond.value order: SING

ORD,50492,44
type: chem comp bond
of datablock: info:bmrb/50492
chem comp bond.comp id: ORD
chem comp bond.entry id: 50492
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ORD,50492,59
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NH2,N,50492,ACD,10.04,SMILES
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NH2,QGZKDVFQNNGYKY-UHFFFAOYAF,50492,na,1.02b,INCHI
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NH2,[NH2],50492,CACTVS,3.341,SMILES CANONICAL
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chem comp identifier.identifier: L-ornithine
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chem comp identifier.type: systematic name

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chem comp identifier.entry id: 50492
chem comp identifier.identifier: ammonia
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1,50492,1
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chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
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chem shift completeness char.sc chem shift coverage: 1.000
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chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.833
chem shift completeness char.comp id: ALA
chem shift completeness char.comp index id: 6
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,4
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 4
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.750
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.917
chem shift completeness char.comp id: GLN
chem shift completeness char.comp index id: 7
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,5
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 5
chem shift completeness char.arom chem shift 13c coverage: 1.000
chem shift completeness char.arom chem shift 1h coverage: 1.000
chem shift completeness char.arom chem shift coverage: 1.000
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.875
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.944
chem shift completeness char.comp id: TRP
chem shift completeness char.comp index id: 8
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,6
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 6
chem shift completeness char.arom chem shift 13c coverage: 1.000
chem shift completeness char.arom chem shift 1h coverage: 1.000
chem shift completeness char.arom chem shift coverage: 1.000
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.875
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.941
chem shift completeness char.comp id: PHE
chem shift completeness char.comp index id: 9
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,7
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 7
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.833
chem shift completeness char.comp id: ALA
chem shift completeness char.comp index id: 10
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,8
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 8
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.833
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.923
chem shift completeness char.comp id: ILE
chem shift completeness char.comp index id: 11
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,9
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 9
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.750
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.917
chem shift completeness char.comp id: GLN
chem shift completeness char.comp index id: 12
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,10
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 10
chem shift completeness char.arom chem shift 13c coverage: 1.000
chem shift completeness char.arom chem shift 1h coverage: 1.000
chem shift completeness char.arom chem shift coverage: 1.000
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.800
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.909
chem shift completeness char.comp id: HIS
chem shift completeness char.comp index id: 13
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,11
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 11
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.833
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.923
chem shift completeness char.comp id: ILE
chem shift completeness char.comp index id: 14
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,12
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 12
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.857
chem shift completeness char.comp id: SER
chem shift completeness char.comp index id: 15
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,13
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 13
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.750
chem shift completeness char.chem shift 13c coverage: 0.800
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.917
chem shift completeness char.comp id: PRO
chem shift completeness char.comp index id: 16
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,14
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 14
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.750
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.875
chem shift completeness char.comp id: THR
chem shift completeness char.comp index id: 18
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,15
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 15
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.833
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.923
chem shift completeness char.comp id: ILE
chem shift completeness char.comp index id: 19
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,16
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 16
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.833
chem shift completeness char.comp id: ALA
chem shift completeness char.comp index id: 20
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,17
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 17
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.800
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.917
chem shift completeness char.comp id: MET
chem shift completeness char.comp index id: 21
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,18
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 18
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.833
chem shift completeness char.comp id: ALA
chem shift completeness char.comp index id: 23
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,19
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 19
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.833
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.923
chem shift completeness char.comp id: ILE
chem shift completeness char.comp index id: 24
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 13c coverage: 1.000
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,20
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 20
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.889
chem shift completeness char.comp id: ASN
chem shift completeness char.comp index id: 25
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,21
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 21
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.667
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.889
chem shift completeness char.comp id: ASN
chem shift completeness char.comp index id: 26
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,22
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 22
chem shift completeness char.arom chem shift 13c coverage: 1.000
chem shift completeness char.arom chem shift 1h coverage: 1.000
chem shift completeness char.arom chem shift coverage: 1.000
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.857
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.933
chem shift completeness char.comp id: TYR
chem shift completeness char.comp index id: 27
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492,23
type: chem shift completeness char
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness char.assigned chem shift list id: 1
chem shift completeness char.entry id: 50492
chem shift completeness char.id: 23
chem shift completeness char.arom chem shift 13c coverage: 1.000
chem shift completeness char.arom chem shift 1h coverage: 1.000
chem shift completeness char.arom chem shift coverage: 1.000
chem shift completeness char.bb chem shift 13c coverage: 0.667
chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 0.800
chem shift completeness char.chem shift 13c coverage: 0.875
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 0.944
chem shift completeness char.comp id: TRP
chem shift completeness char.comp index id: 29
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.sc chem shift 13c coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 504920301

1,50492
type: chem shift completeness list
of datablock: info:bmrb/50492
reference to entry: entry
chem shift completeness list.assigned chem shift list id: 1
chem shift completeness list.entry id: 50492
chem shift completeness list.arom chem shift 13c fraction: 26/26
chem shift completeness list.arom chem shift 1h fraction: 28/28
chem shift completeness list.arom chem shift fraction: 54/54
chem shift completeness list.assigned residue coverage: 0.742
chem shift completeness list.bb chem shift 13c fraction: 46/69
chem shift completeness list.bb chem shift 1h fraction: 45/45
chem shift completeness list.bb chem shift fraction: 91/114
chem shift completeness list.chem shift 13c fraction: 92/115
chem shift completeness list.chem shift 1h fraction: 146/146
chem shift completeness list.chem shift fraction: 238/261
chem shift completeness list.electronic address: https://bmrbpub.pdbj.org/archive/cs_complete/bmr50492_chem_shift_completeness.str
chem shift completeness list.entity polymer type: polypeptide(L)
chem shift completeness list.methyl chem shift 13c fraction: 14/14
chem shift completeness list.methyl chem shift 1h fraction: 14/14
chem shift completeness list.methyl chem shift fraction: 28/28
chem shift completeness list.output file name: bmr50492_chem_shift_completeness.str
chem shift completeness list.queried date: 2021-08-24Z
chem shift completeness list.sc chem shift 13c fraction: 69/69
chem shift completeness list.sc chem shift 1h fraction: 101/101
chem shift completeness list.sc chem shift fraction: 170/170
chem shift completeness list.sf category: chem_shift_completeness_list
chem shift completeness list.sf framecode: chem_shift_completeness_list_1
chem shift completeness list.sf id: 504920301

1,50492,2
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 2
chem shift experiment.experiment name: 2D 1H-1H COSY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,3
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 3
chem shift experiment.experiment name: 2D 1H-1H TOCSY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,4
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 4
chem shift experiment.experiment name: 2D 1H-1H NOESY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,5
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 5
chem shift experiment.experiment name: 2D 1H-13C HSQC aliphatic
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,6
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 6
chem shift experiment.experiment name: 2D 1H-13C HSQC aromatic
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,8
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 8
chem shift experiment.experiment name: 2D 1H-1H TOCSY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,9
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 9
chem shift experiment.experiment name: 2D 1H-1H NOESY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,50492,10
type: chem shift experiment
of datablock: info:bmrb/50492
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 50492
chem shift experiment.experiment id: 10
chem shift experiment.experiment name: 2D 1H-13C HSQC aliphatic
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

13,C,1,50492,DSS
type: chem shift ref
of datablock: info:bmrb/50492
chem shift ref.atom isotope number: 13
chem shift ref.atom type: C
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: 50492
chem shift ref.mol common name: DSS
chem shift ref.atom group: methyl protons
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 0.00
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 0.2514495
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: na
chem shift ref.ref type: indirect

1,H,1,50492,DSS
type: chem shift ref
of datablock: info:bmrb/50492
chem shift ref.atom isotope number: 1
chem shift ref.atom type: H
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: 50492
chem shift ref.mol common name: DSS
chem shift ref.atom group: methyl protons
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 0.00
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 1.000000
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

50492,1
type: chem shift reference
of datablock: info:bmrb/50492
reference to entry: entry
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citation.class: entry citation
citation.doi: 10.1021/acs.jmedchem.1c00795
citation.journal abbrev: J. Med. Chem.
citation.journal issn: 0022-2623
citation.journal issue: 15
citation.journal name full: Journal of medicinal chemistry
citation.journal volume: 64
citation.page first: 11472
citation.page last: 11482
citation.pubmed id: 34342438
citation.sf category: citations
citation.sf framecode: citations_1
citation.status: published
citation.title: Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability.
citation.type: journal
citation.year: 2021

info:doi/10.1021/acs.jmedchem.1c00795

doi:10.1021/acs.jmedchem.1c00795

urn:ISSN:0022-2623

issn:0022-2623

info:pmid/34342438

pubmed:34342438

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entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: yes
entity.formula weight: 3504.092
entity.name: entity 1
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: yes
entity.number of monomers: 31
entity.paramagnetic: no
entity.parent entity id: 1
entity.polymer author defined seq: X is Ornithine (Orn), except for the C-terminal X, which is the amidated C-terminal carboxylate
entity.polymer author seq details: X1 and P2 are D-aminoacids X1 is D-Orn1 P2 is D-Pro2
entity.polymer seq one letter code: XXFTXAQWFAIQHISPXTIAMXAINNYXWXX
entity.polymer seq one letter code can: (ORD)(DPR)FT(ORN)AQWFAIQHISP(ORN)TIAM(ORN)AINNY(ORN)W(ORN)(NH2)
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http://bmrbpub.pdbj.org/rdf/bmr50492/entry/50492
type: entry
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entry.id: 50492
entry.accession date: 2020-09-29Z
entry.experimental method: NMR
entry.experimental method subtype: solution
entry.last release date: 2020-09-29Z
entry.nmr star version: 3.2.14.0
entry.original nmr star version: 3.1
entry.original release date: 2020-09-29Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information_1
entry.submission date: 2020-09-29Z
entry.title: 1H and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in DPC micelles
entry.type: macromolecule
entry.version type: original

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entry author.family name: Chaves-Arquero
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info:orcid/0000-0002-2761-2336

orcid:0000-0002-2761-2336

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info:orcid/0000-0001-6835-5850

orcid:0000-0001-6835-5850

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50492,1,9
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50492,1,10
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50492,1
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50493,BMRB,50492
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50492,2
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release.author: BMRB
release.date: 2021-08-17Z
release.detail: update entry citation
release.submission date: 2020-09-29Z
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50492,1
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50492,1
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50492,1
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50492,1,pH
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50492,1
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50492,1,collection
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