##TITLE=NP0001257, Submission ID 368, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=4-Hydroxyproline
##JCAMP-CS=3.7
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##BLOCK_ID=1
##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4
##MOLFORM=C5 H9 N O3
##ATOMLIST=
1 O 0
2 C 0
3 O 0
4 C 0
5 C 0
6 C 0
7 O 0
8 C 0
9 N 0
10 H 0
11 H 0
12 H 0
13 H 0
14 H 0
15 H 0
16 H 0
17 H 0
18 H 0
##BONDLIST=
1 2 D
2 3 S
2 4 S
4 5 S
5 6 S
6 7 S
6 8 S
8 9 S
9 4 S
3 10 S
4 11 S
5 12 S
5 13 S
6 14 S
7 15 S
8 16 S
8 17 S
9 18 S
##STEREOCENTER=
4 M 0
6 P 0
##$MOLFILE=
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.2373 -0.3541 1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 0.0632 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 0.9634 -0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -0.4435 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1266 0.7250 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 0.3443 -0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2655 -0.2638 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -0.6293 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.3689 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.9482 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.9499 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 0.8392 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 1.6584 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.1997 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.5883 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 -0.0571 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -1.2594 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -1.8271 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 4 1 0
3 10 1 0
4 11 1 6
5 12 1 0
5 13 1 0
6 14 1 1
7 15 1 0
8 16 1 0
8 17 1 0
9 18 1 0
M END
##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,28814.73,0.0
##XUNITS=PPM
##FIRSTX=11.42415615006278
##LASTX=-1.5669528655494123
##MINX=-1.5669528655494123
##MAXX=11.42415615006278
##XFACTOR=0.00039646928359715616
##NPOINTS=32768
##YUNITS=ARBITRARY UNITS
##FIRSTY=1.6951135417593002
##LASTY=-0.3626659965957649
##MINY=-26.727070955602162
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
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-3907aJ%%%%%%%%%%%j%%%J%%JJ%%jj%%J%%j%%j%J%%J%%j%j%
-3952a $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=33
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(4.3481292724609375, 106.90745252445642)
(4.33221435546875, 112.14605611882082)
(4.327728271484375, 111.85119698893993)
(4.311920166015625, 107.10132731056767)
(2.168960571289062, 54.057449084537794)
(2.1603088378906246, 54.57150846592339)
(2.1483459472656246, 55.40063531375202)
(2.1400146484374996, 100.33669169293356)
(2.1316833496093746, 55.43660810819829)
(2.1197204589843746, 54.48212862441111)
(2.111068725585937, 54.16035703498063)
(2.4420776367187496, 106.84148755358316)
(2.426162719726562, 107.59748080407955)
(2.4138793945312496, 107.40959517115247)
(2.397964477539062, 106.96276981559191)
(4.662261962890625, 48.675319237147455)
(4.6607666015625, 68.93380617924126)
(4.659271240234375, 50.00541329908345)
(4.65478515625, 51.19843974210712)
(4.653289794921875, 71.31641192858363)
(4.65179443359375, 53.25995010765977)
(4.6482696533203125, 52.189801449188955)
(4.6467742919921875, 71.30824934287999)
(4.645172119140625, 50.39015880143351)
(4.64068603515625, 50.72940841961185)
(4.639190673828125, 68.90915414849704)
(4.6376953125, 47.88588741188308)
(3.372833251953125, 212.891411683434)
(3.3470916748046875, 212.51306749498073)
(3.4763336181640625, 108.48118882672556)
(3.4688568115234375, 108.67898260723422)
(3.4511260986328125, 108.72916571428361)
(3.4436492919921875, 108.38557469104921)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 19212411
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=33
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(4.33,
, <11>)
(4.33, , <11>)
(4.33, , <11>)
(4.33, , <11>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.42, , <13>)
(2.42, , <13>)
(2.42, , <13>)
(2.42, , <13>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(3.36, , <16>)
(3.36, , <16>)
(3.46, , <17>)
(3.46, , <17>)
(3.46, , <17>)
(3.46, , <17>)
##END=
##END=
##TITLE=NP0001257, Submission ID 368, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=4-Hydroxyproline
##JCAMP-CS=3.7
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##BLOCK_ID=1
##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4
##MOLFORM=C5 H9 N O3
##ATOMLIST=
1 O 0
2 C 0
3 O 0
4 C 0
5 C 0
6 C 0
7 O 0
8 C 0
9 N 0
10 H 0
11 H 0
12 H 0
13 H 0
14 H 0
15 H 0
16 H 0
17 H 0
18 H 0
##BONDLIST=
1 2 D
2 3 S
2 4 S
4 5 S
5 6 S
6 7 S
6 8 S
8 9 S
9 4 S
3 10 S
4 11 S
5 12 S
5 13 S
6 14 S
7 15 S
8 16 S
8 17 S
9 18 S
##STEREOCENTER=
4 M 0
6 P 0
##$MOLFILE=
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.2373 -0.3541 1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 0.0632 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 0.9634 -0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -0.4435 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1266 0.7250 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 0.3443 -0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2655 -0.2638 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -0.6293 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.3689 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.9482 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.9499 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 0.8392 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 1.6584 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.1997 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.5883 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 -0.0571 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -1.2594 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -1.8271 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 4 1 0
3 10 1 0
4 11 1 6
5 12 1 0
5 13 1 0
6 14 1 1
7 15 1 0
8 16 1 0
8 17 1 0
9 18 1 0
M END
##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,28814.73,0.0
##XUNITS=PPM
##FIRSTX=11.42415615006278
##LASTX=-1.5669528655494123
##MINX=-1.5669528655494123
##MAXX=11.42415615006278
##XFACTOR=0.00039646928359715616
##NPOINTS=32768
##YUNITS=ARBITRARY UNITS
##FIRSTY=1.6951135417593002
##LASTY=-0.3626659965957649
##MINY=-26.727070955602162
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
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-3759@%%%J%J%Jj%%%%%%%%j%j%J%j%j%%%%%JJ%%j%J%%j%%%%%J%j%%%%Jj%j%%%%J%%%%%%j%%%J%
-3833@%%%%J%%%%jJ%%j%%%%%%%%j%%%JJ%%%%%%%%j%%%%%j%%J%%j%%%J%%Jj%j%%%J%%%%%%%%j%%
-3907aJ%%%%%%%%%%%j%%%J%%JJ%%jj%%J%%j%%j%J%%J%%j%j%
-3952a $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=33
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(4.3481292724609375, 106.90745252445642)
(4.33221435546875, 112.14605611882082)
(4.327728271484375, 111.85119698893993)
(4.311920166015625, 107.10132731056767)
(2.168960571289062, 54.057449084537794)
(2.1603088378906246, 54.57150846592339)
(2.1483459472656246, 55.40063531375202)
(2.1400146484374996, 100.33669169293356)
(2.1316833496093746, 55.43660810819829)
(2.1197204589843746, 54.48212862441111)
(2.111068725585937, 54.16035703498063)
(2.4420776367187496, 106.84148755358316)
(2.426162719726562, 107.59748080407955)
(2.4138793945312496, 107.40959517115247)
(2.397964477539062, 106.96276981559191)
(4.662261962890625, 48.675319237147455)
(4.6607666015625, 68.93380617924126)
(4.659271240234375, 50.00541329908345)
(4.65478515625, 51.19843974210712)
(4.653289794921875, 71.31641192858363)
(4.65179443359375, 53.25995010765977)
(4.6482696533203125, 52.189801449188955)
(4.6467742919921875, 71.30824934287999)
(4.645172119140625, 50.39015880143351)
(4.64068603515625, 50.72940841961185)
(4.639190673828125, 68.90915414849704)
(4.6376953125, 47.88588741188308)
(3.372833251953125, 212.891411683434)
(3.3470916748046875, 212.51306749498073)
(3.4763336181640625, 108.48118882672556)
(3.4688568115234375, 108.67898260723422)
(3.4511260986328125, 108.72916571428361)
(3.4436492919921875, 108.38557469104921)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 19212411
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=33
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(4.33, , <11>)
(4.33, , <11>)
(4.33, , <11>)
(4.33, , <11>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.14, , <12>)
(2.42, , <13>)
(2.42, , <13>)
(2.42, , <13>)
(2.42, , <13>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(4.65, , <14>)
(3.36, , <16>)
(3.36, , <16>)
(3.46, , <17>)
(3.46, , <17>)
(3.46, , <17>)
(3.46, , <17>)
##END=
##END=