Gas phase Gas phase MD average MD average MD average
C1 -0.0059 0.0129 0.0192±0.0056 0.0097± 0.0040 0.0138± 0.0038
C2 0.1348 -0.0071 0.0926±0.0112 -0.0070±0.0011 -0.0071± 0.0014
C3 -0.0074 0.1679 -0.0064±0.0011 0.1581±0.0082 0.1581± 0.0095
O1 0.0300 0.0106 0.0320±0.0044 0.0033± 0.0017 0.0043± 0.0028
O2 0.0360 0.0035 0.0535±0.0039 0.0063± 0.0026 0.0030±0.0019
N 0.0563 0.0024 0.0324±0.0079 0.0090± 0.0059 0.0019±0.0087
Havg(amino) 0.00807 0.0002 0.00097±0.0025 -0.0001±0.0001 0.0001±0.0001
Havg(methyl) 0.0052 -0.0067 0.0041±0.0009 -0.0064±0.0005 -0.0060±0.0007
Hα - 0.0107 - 0.0070±0.0050 0.0110±0.0062