17954 [cm]	d13Corg vs.PDB
2	-21.02
8	-20.86
20	-21.18
30	-21.3
38	-20.77
50	-20.86
54	-21.54
58	-21.1
64	-21.06
70	-20.71
74	-20.82
80	-20.63
84	-20.39
90	-20.19
94	-20.22
100	-19.91
104	-19.95
110	-20.01
114	-20.06
120	-19.85
124	-20.48
130	-19.95
134	-20.06
140	-19.91
150	-19.83
160	-19.77
170	-20.02
180	-19.91
190	-20.31
200	-20.26
210	-21.18
220	-20.53
230	-20.18
240	-20.02
248	-20.15
260	-20.89
270	-21.03
280	-20.67
288	-20.43
302	-20.83
310	-21.07
320	-21.09
330	-20.9
340	-21.4
348	-20.79
358	-20.71
370	-20.97
380	-21.32
390	-21.87
400	-21.56
410	-22.12
420	-22.45
430	-21.44
438	-21.32
450	-21.59
460	-21.49
470	-21.44
480	-21.3
490	-21.17
500	-21.29
510	-21.2
520	-21.17
530	-21.38
538	-21.75
550	-20.94
560	-21.14
570	-21.46
580	-21.07
590	-21.88
600	-21.99
610	-22.15
618	-21.52
630	-21.18
640	-21.51
650	-21.41
660	-21.48
670	-21.61
680	-21.59
690	-22.53
700	-21.96
710	-22.06
720	-21.9
730	-21.91
740	-21.85
744	-22.47
750	-22.12
754	-22.23
760	-22.05
764	-21.89
770	-21.98
774	-21.94
780	-22.31
784	-22.24
790	-22.02
794	-21.53
800	-21.71
810	-21.26
820	-21.05
830	-20.86
840	-20.91
850	-20.65
860	-20.72
870	-20.62
880	-20.3
890	-20.42
900	-20.65
910	-20.96
920	-20.81
930	-20.58
940	-20.7
950	-20.71
960	-20.79
970	-20.84
980	-20.55
990	-20.61
1000	-20.99
1010	-20.45
1020	-20.8
1030	-21.29
1040	-21.45
1050	-21.46
1060	-21.6
1070	-21.4
1080	-21.49
1090	-21.71
1100	-21.66
1110	-21.46
1120	-21.1