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Regenerated template peak lists test data.
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smelandr committed Jun 9, 2017
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185 changes: 131 additions & 54 deletions tests/example_data/NMRSTAR2/peaklists/18569_CBCANH.txt
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Assignment w1 w2 w3

ALA100CA-ALA100H-ALA100N 54.763 8.011 119.657
ALA100CB-ALA100H-ALA100N 18.2 8.011 119.657
ALA100CA-GLN101H-GLN101N 54.763 7.99 117.573
ALA100CB-GLN101H-GLN101N 18.2 7.99 117.573
GLN101CA-GLN101H-GLN101N 58.601 7.99 117.573
GLN101CB-GLN101H-GLN101N 28.439 7.99 117.573
GLN101CA-PHE102H-PHE102N 58.601 7.779 122.727
GLN101CB-PHE102H-PHE102N 28.439 7.779 122.727
PHE102CA-PHE102H-PHE102N 62.078 7.779 122.727
PHE102CB-PHE102H-PHE102N 40.21 7.779 122.727
PHE102CA-ALA103H-ALA103N 62.078 8.653 120.217
PHE102CB-ALA103H-ALA103N 40.21 8.653 120.217
ALA103CA-ALA103H-ALA103N 55.174 8.653 120.217
ALA103CB-ALA103H-ALA103N 18.25 8.653 120.217
ALA103CA-ALA104H-ALA104N 55.174 7.725 120.05
ALA103CB-ALA104H-ALA104N 18.25 7.725 120.05
ALA104CA-ALA104H-ALA104N 54.625 7.725 120.05
ALA104CB-ALA104H-ALA104N 17.714 7.725 120.05
ALA104CA-GLY105H-GLY105N 54.625 7.624 108.8
ALA104CB-GLY105H-GLY105N 17.714 7.624 108.8
GLY105CA-GLY105H-GLY105N 46.955 7.624 108.8
GLY105CA-MET106H-MET106N 46.955 8.122 121.943
MET106CA-MET106H-MET106N 56.158 8.122 121.943
MET106CB-MET106H-MET106N 30.011 8.122 121.943
MET106CA-ALA107H-ALA107N 56.158 7.948 120.063
MET106CB-ALA107H-ALA107N 30.011 7.948 120.063
ALA107CA-ALA107H-ALA107N 55.03 7.948 120.063
ALA107CB-ALA107H-ALA107N 17.492 7.948 120.063
ALA107CA-SER108H-SER108N 55.03 7.623 114.205
ALA107CB-SER108H-SER108N 17.492 7.623 114.205
SER108CA-SER108H-SER108N 61.617 7.623 114.205
SER108CB-SER108H-SER108N 62.493 7.623 114.205
SER108CA-ALA109H-ALA109N 61.617 7.576 126.267
SER108CB-ALA109H-ALA109N 62.493 7.576 126.267
LEU110CA-LEU110H-LEU110N 57.874 8.027 115.454
LEU110CB-LEU110H-LEU110N 40.727 8.027 115.454
LEU110CA-GLU111H-GLU111N 57.874 7.882 118.765
LEU110CB-GLU111H-GLU111N 40.727 7.882 118.765
GLU111CA-GLU111H-GLU111N 59.097 7.882 118.765
GLU111CB-GLU111H-GLU111N 29.494 7.882 118.765
GLU111CA-ALA112H-ALA112N 59.097 7.516 122.311
GLU111CB-ALA112H-ALA112N 29.494 7.516 122.311
ALA112CA-ALA112H-ALA112N 54.447 7.516 122.311
ALA112CB-ALA112H-ALA112N 18.647 7.516 122.311
ALA112CA-LEU113H-LEU113N 54.447 7.787 117.476
ALA112CB-LEU113H-LEU113N 18.647 7.787 117.476
LEU113CA-LEU113H-LEU113N 56.14 7.787 117.476
LEU113CB-LEU113H-LEU113N 43.249 7.787 117.476
LEU113CA-GLU114H-GLU114N 56.14 7.617 118.58
LEU113CB-GLU114H-GLU114N 43.249 7.617 118.58
GLU114CA-GLU114H-GLU114N 57.005 7.617 118.58
GLU114CB-GLU114H-GLU114N 30.079 7.617 118.58
GLU114CA-GLY115H-GLY115N 57.005 7.593 113.447
GLU114CB-GLY115H-GLY115N 30.079 7.593 113.447
MET1CA-MET1H-MET1N 55.489 8.55 122.221
MET1CB-MET1H-MET1N 32.848 8.55 122.221
MET1CA-SER2H-SER2N 55.489 8.225 117.197
MET1CB-SER2H-SER2N 32.848 8.225 117.197
SER2CA-SER2H-SER2N 58.593 8.225 117.197
SER2CB-SER2H-SER2N 64.057 8.225 117.197
SER2CA-GLU3H-GLU3N 58.593 8.002 119.833
SER2CB-GLU3H-GLU3N 64.057 8.002 119.833
GLU3CA-GLU3H-GLU3N 55.651 8.002 119.833
GLU3CB-GLU3H-GLU3N 32.952 8.002 119.833
GLU3CA-THR4H-THR4N 55.651 8.956 117.212
GLU3CB-THR4H-THR4N 32.952 8.956 117.212
THR4CA-THR4H-THR4N 60.559 8.956 117.212
THR4CB-THR4H-THR4N 71.367 8.956 117.212
THR4CA-VAL5H-VAL5N 60.559 8.634 125.977
THR4CB-VAL5H-VAL5N 71.367 8.634 125.977
VAL5CA-VAL5H-VAL5N 62.676 8.634 125.977
VAL5CB-VAL5H-VAL5N 32.202 8.634 125.977
VAL5CA-ILE6H-ILE6N 62.676 8.931 124.282
VAL5CB-ILE6H-ILE6N 32.202 8.931 124.282
ILE6CA-ILE6H-ILE6N 61.036 8.931 124.282
ILE6CB-ILE6H-ILE6N 38.211 8.931 124.282
ILE6CA-CYS7H-CYS7N 61.036 7.25 114.879
ILE6CB-CYS7H-CYS7N 38.211 7.25 114.879
CYS7CA-CYS7H-CYS7N 57.2 7.25 114.879
CYS7CB-CYS7H-CYS7N 29.518 7.25 114.879
CYS7CA-SER8H-SER8N 57.2 8.558 117.87
CYS7CB-SER8H-SER8N 29.518 8.558 117.87
SER8CA-SER8H-SER8N 57.456 8.558 117.87
SER8CB-SER8H-SER8N 64.863 8.558 117.87
SER8CA-SER9H-SER9N 57.456 9.23 120.237
SER8CB-SER9H-SER9N 64.863 9.23 120.237
SER9CA-SER9H-SER9N 57.852 9.23 120.237
SER9CB-SER9H-SER9N 67.332 9.23 120.237
SER9CA-ARG10H-ARG10N 57.852 8.845 124.809
SER9CB-ARG10H-ARG10N 67.332 8.845 124.809
ARG10CA-ARG10H-ARG10N 54.855 8.845 124.809
ARG10CB-ARG10H-ARG10N 32.147 8.845 124.809
ARG10CA-ALA11H-ALA11N 54.855 9.181 125.916
ARG10CB-ALA11H-ALA11N 32.147 9.181 125.916
ALA11CA-ALA11H-ALA11N 51.659 9.181 125.916
ALA11CB-ALA11H-ALA11N 23.157 9.181 125.916
ALA11CA-THR12H-THR12N 51.659 8.952 119.341
ALA11CB-THR12H-THR12N 23.157 8.952 119.341
THR12CA-THR12H-THR12N 62.584 8.952 119.341
THR12CB-THR12H-THR12N 68.781 8.952 119.341
THR12CA-VAL13H-VAL13N 62.584 8.283 128.236
Expand Down Expand Up @@ -82,6 +72,8 @@ ASP18CA-ASP18H-ASP18N 56.451 8.332 124.093
ASP18CB-ASP18H-ASP18N 41.783 8.332 124.093
ASP18CA-GLY19H-GLY19N 56.451 8.338 106.993
ASP18CB-GLY19H-GLY19N 41.783 8.338 106.993
GLY19CA-GLY19H-GLY19N 46.601 8.338 106.993
GLY19CA-ASN20H-ASN20N 46.601 7.305 116.014
ASN20CA-ASN20H-ASN20N 52.87 7.305 116.014
ASN20CB-ASN20H-ASN20N 39.512 7.305 116.014
ASN20CA-LYS21H-LYS21N 52.87 7.677 118.573
Expand Down Expand Up @@ -112,6 +104,7 @@ THR28CA-THR28H-THR28N 60.747 8.69 111.793
THR28CB-THR28H-THR28N 71.535 8.69 111.793
THR28CA-GLY29H-GLY29N 60.747 8.527 109.585
THR28CB-GLY29H-GLY29N 71.535 8.527 109.585
GLY29CA-GLY29H-GLY29N 44.23 8.527 109.585
PRO30CA-GLN31H-GLN31N 62.903 8.478 122.598
PRO30CB-GLN31H-GLN31N 32.193 8.478 122.598
GLN31CA-GLN31H-GLN31N 56.708 8.478 122.598
Expand Down Expand Up @@ -146,6 +139,10 @@ ILE38CA-ILE38H-ILE38N 60.692 7.603 118.455
ILE38CB-ILE38H-ILE38N 39.397 7.603 118.455
ILE38CA-TYR39H-TYR39N 60.692 9.485 127.018
ILE38CB-TYR39H-TYR39N 39.397 9.485 127.018
TYR39CA-TYR39H-TYR39N 56.731 9.485 127.018
TYR39CB-TYR39H-TYR39N 42.101 9.485 127.018
TYR39CA-HIS40H-HIS40N 56.731 9.537 122.206
TYR39CB-HIS40H-HIS40N 42.101 9.537 122.206
HIS40CA-HIS40H-HIS40N 52.293 9.537 122.206
HIS40CB-HIS40H-HIS40N 35.193 9.537 122.206
HIS40CA-ASN41H-ASN41N 52.293 8.51 126.051
Expand Down Expand Up @@ -178,6 +175,10 @@ ARG48CA-ARG48H-ARG48N 54.909 8.921 119.124
ARG48CB-ARG48H-ARG48N 34.031 8.921 119.124
ARG48CA-VAL49H-VAL49N 54.909 9.211 122.816
ARG48CB-VAL49H-VAL49N 34.031 9.211 122.816
VAL49CA-VAL49H-VAL49N 60.855 9.211 122.816
VAL49CB-VAL49H-VAL49N 33.735 9.211 122.816
VAL49CA-VAL50H-VAL50N 60.855 8.88 125.227
VAL49CB-VAL50H-VAL50N 33.735 8.88 125.227
VAL50CA-VAL50H-VAL50N 60.446 8.88 125.227
VAL50CB-VAL50H-VAL50N 35.446 8.88 125.227
VAL50CA-GLY51H-GLY51N 60.446 9.055 116.065
Expand Down Expand Up @@ -208,6 +209,10 @@ GLN58CA-GLN58H-GLN58N 55.909 8.384 116.233
GLN58CB-GLN58H-GLN58N 28.063 8.384 116.233
GLN58CA-GLN59H-GLN59N 55.909 7.49 116.333
GLN58CB-GLN59H-GLN59N 28.063 7.49 116.333
GLN59CA-GLN59H-GLN59N 57.511 7.49 116.333
GLN59CB-GLN59H-GLN59N 31.176 7.49 116.333
GLN59CA-VAL60H-VAL60N 57.511 8.791 127.343
GLN59CB-VAL60H-VAL60N 31.176 8.791 127.343
VAL60CA-VAL60H-VAL60N 63.331 8.791 127.343
VAL60CB-VAL60H-VAL60N 31.763 8.791 127.343
VAL60CA-VAL61H-VAL61N 63.331 8.433 120.59
Expand Down Expand Up @@ -244,6 +249,8 @@ ARG68CA-ARG68H-ARG68N 58.328 8.486 120.016
ARG68CB-ARG68H-ARG68N 30.302 8.486 120.016
ARG68CA-GLY69H-GLY69N 58.328 9.05 113.924
ARG68CB-GLY69H-GLY69N 30.302 9.05 113.924
GLY69CA-GLY69H-GLY69N 44.959 9.05 113.924
GLY69CA-VAL70H-VAL70N 44.959 7.529 121.635
VAL70CA-VAL70H-VAL70N 63.926 7.529 121.635
VAL70CB-VAL70H-VAL70N 32.265 7.529 121.635
VAL70CA-LYS71H-LYS71N 63.926 8.471 126.505
Expand Down Expand Up @@ -276,6 +283,10 @@ ASN78CA-ASN78H-ASN78N 53.077 7.836 109.677
ASN78CB-ASN78H-ASN78N 40.441 7.836 109.677
ASN78CA-PHE79H-PHE79N 53.077 7.91 123.29
ASN78CB-PHE79H-PHE79N 40.441 7.91 123.29
PHE79CA-PHE79H-PHE79N 56.763 7.91 123.29
PHE79CB-PHE79H-PHE79N 40.939 7.91 123.29
PHE79CA-HIS80H-HIS80N 56.763 8.095 126.291
PHE79CB-HIS80H-HIS80N 40.939 8.095 126.291
HIS80CA-HIS80H-HIS80N 51.688 8.095 126.291
HIS80CB-HIS80H-HIS80N 35.309 8.095 126.291
HIS80CA-GLN81H-GLN81N 51.688 8.822 115.637
Expand Down Expand Up @@ -312,6 +323,10 @@ VAL88CA-VAL88H-VAL88N 61.738 8.191 121.512
VAL88CB-VAL88H-VAL88N 32.668 8.191 121.512
VAL88CA-TRP89H-TRP89N 61.738 8.463 127.545
VAL88CB-TRP89H-TRP89N 32.668 8.463 127.545
TRP89CA-TRP89H-TRP89N 55.654 8.463 127.545
TRP89CB-TRP89H-TRP89N 31.535 8.463 127.545
TRP89CA-GLY90H-GLY90N 55.654 8.948 106.599
TRP89CB-GLY90H-GLY90N 31.535 8.948 106.599
GLY90CA-GLY90H-GLY90N 44.355 8.948 106.599
GLY90CA-LEU91H-LEU91N 44.355 8.484 121.864
LEU91CA-LEU91H-LEU91N 52.646 8.484 121.864
Expand Down Expand Up @@ -344,3 +359,65 @@ ASP98CA-ASP98H-ASP98N 57.799 7.871 120.72
ASP98CB-ASP98H-ASP98N 42.138 7.871 120.72
ASP98CA-ALA99H-ALA99N 57.799 7.18 122.763
ASP98CB-ALA99H-ALA99N 42.138 7.18 122.763
ALA99CA-ALA99H-ALA99N 53.831 7.18 122.763
ALA99CB-ALA99H-ALA99N 19.855 7.18 122.763
ALA99CA-ALA100H-ALA100N 53.831 8.011 119.657
ALA99CB-ALA100H-ALA100N 19.855 8.011 119.657
ALA100CA-ALA100H-ALA100N 54.763 8.011 119.657
ALA100CB-ALA100H-ALA100N 18.2 8.011 119.657
ALA100CA-GLN101H-GLN101N 54.763 7.99 117.573
ALA100CB-GLN101H-GLN101N 18.2 7.99 117.573
GLN101CA-GLN101H-GLN101N 58.601 7.99 117.573
GLN101CB-GLN101H-GLN101N 28.439 7.99 117.573
GLN101CA-PHE102H-PHE102N 58.601 7.779 122.727
GLN101CB-PHE102H-PHE102N 28.439 7.779 122.727
PHE102CA-PHE102H-PHE102N 62.078 7.779 122.727
PHE102CB-PHE102H-PHE102N 40.21 7.779 122.727
PHE102CA-ALA103H-ALA103N 62.078 8.653 120.217
PHE102CB-ALA103H-ALA103N 40.21 8.653 120.217
ALA103CA-ALA103H-ALA103N 55.174 8.653 120.217
ALA103CB-ALA103H-ALA103N 18.25 8.653 120.217
ALA103CA-ALA104H-ALA104N 55.174 7.725 120.05
ALA103CB-ALA104H-ALA104N 18.25 7.725 120.05
ALA104CA-ALA104H-ALA104N 54.625 7.725 120.05
ALA104CB-ALA104H-ALA104N 17.714 7.725 120.05
ALA104CA-GLY105H-GLY105N 54.625 7.624 108.8
ALA104CB-GLY105H-GLY105N 17.714 7.624 108.8
GLY105CA-GLY105H-GLY105N 46.955 7.624 108.8
GLY105CA-MET106H-MET106N 46.955 8.122 121.943
MET106CA-MET106H-MET106N 56.158 8.122 121.943
MET106CB-MET106H-MET106N 30.011 8.122 121.943
MET106CA-ALA107H-ALA107N 56.158 7.948 120.063
MET106CB-ALA107H-ALA107N 30.011 7.948 120.063
ALA107CA-ALA107H-ALA107N 55.03 7.948 120.063
ALA107CB-ALA107H-ALA107N 17.492 7.948 120.063
ALA107CA-SER108H-SER108N 55.03 7.623 114.205
ALA107CB-SER108H-SER108N 17.492 7.623 114.205
SER108CA-SER108H-SER108N 61.617 7.623 114.205
SER108CB-SER108H-SER108N 62.493 7.623 114.205
SER108CA-ALA109H-ALA109N 61.617 7.576 126.267
SER108CB-ALA109H-ALA109N 62.493 7.576 126.267
ALA109CA-ALA109H-ALA109N 54.298 7.576 126.267
ALA109CB-ALA109H-ALA109N 17.558 7.576 126.267
ALA109CA-LEU110H-LEU110N 54.298 8.027 115.454
ALA109CB-LEU110H-LEU110N 17.558 8.027 115.454
LEU110CA-LEU110H-LEU110N 57.874 8.027 115.454
LEU110CB-LEU110H-LEU110N 40.727 8.027 115.454
LEU110CA-GLU111H-GLU111N 57.874 7.882 118.765
LEU110CB-GLU111H-GLU111N 40.727 7.882 118.765
GLU111CA-GLU111H-GLU111N 59.097 7.882 118.765
GLU111CB-GLU111H-GLU111N 29.494 7.882 118.765
GLU111CA-ALA112H-ALA112N 59.097 7.516 122.311
GLU111CB-ALA112H-ALA112N 29.494 7.516 122.311
ALA112CA-ALA112H-ALA112N 54.447 7.516 122.311
ALA112CB-ALA112H-ALA112N 18.647 7.516 122.311
ALA112CA-LEU113H-LEU113N 54.447 7.787 117.476
ALA112CB-LEU113H-LEU113N 18.647 7.787 117.476
LEU113CA-LEU113H-LEU113N 56.14 7.787 117.476
LEU113CB-LEU113H-LEU113N 43.249 7.787 117.476
LEU113CA-GLU114H-GLU114N 56.14 7.617 118.58
LEU113CB-GLU114H-GLU114N 43.249 7.617 118.58
GLU114CA-GLU114H-GLU114N 57.005 7.617 118.58
GLU114CB-GLU114H-GLU114N 30.079 7.617 118.58
GLU114CA-GLY115H-GLY115N 57.005 7.593 113.447
GLU114CB-GLY115H-GLY115N 30.079 7.593 113.447

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