diff --git a/Kaffee/theobromine/orca.nmrspec b/Kaffee/theobromine/orca.nmrspec
index 202bdd5..5fee6dd 100644
--- a/Kaffee/theobromine/orca.nmrspec
+++ b/Kaffee/theobromine/orca.nmrspec
@@ -3,8 +3,8 @@ NMRCouplingFile  = "orca_sscc"  #property file for couplings
 NMRSpecFreq = 80.00                   #spectrometer freq [MHz] (default 400)
 PrintLevel = 0                        #PrintLevel for debugging info
 NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
-NMRREF[1] 31.77                      
-NMRREF[6] 188.10
+NMRREF[1] 31.11                                      
+NMRREF[6] 179.73  
 NMREquiv                             
 1 {13 18 19} end
 2 {15 16 17} end
diff --git a/Kaffee/theobromine/output b/Kaffee/theobromine/output
index f29383c..9b6e2a9 100644
--- a/Kaffee/theobromine/output
+++ b/Kaffee/theobromine/output
@@ -8,8 +8,8 @@ NMR Spectrum simulated based on computed shieldings and coupling constants
  NMR Couplings File: orca_sscc.property.txt 
  Simulated spectrometer frequency :      80.00 MHz 
  Corresponding spectrometer fieldstrength :       1.88 Tesla 
- User-defined shielding reference value for nuclei of type 1 :    31.770000 ppm 
- User-defined shielding reference value for nuclei of type 6 :   188.100000 ppm 
+ User-defined shielding reference value for nuclei of type 1 :    31.110000 ppm 
+ User-defined shielding reference value for nuclei of type 6 :   179.730000 ppm 
  Lines coalesce below   1.0000 Hz difference 
  Printlevel : 0  NAtoms 21 
 
@@ -36,25 +36,25 @@ Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
 Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done.
 
 ----------------------------------------------------- 
- NMR Peaks for atom type 1, ref value  31.7700 ppm : 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-  13        4.49    9.00 
-  14        7.75    1.00 
-  15        4.11    9.00 
-  20        7.65    1.00 
+  13        3.83    9.00 
+  14        7.09    1.00 
+  15        3.45    9.00 
+  20        6.99    1.00 
 
 ----------------------------------------------------- 
- NMR Peaks for atom type 6, ref value 188.1000 ppm : 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-   1      161.76    1.00 
-   3      164.86    1.00 
-   4      122.51    1.00 
-   5      164.29    1.00 
-   7      151.10    1.00 
-   9       39.33    1.00 
-  12       45.07    1.00 
+   1      153.39    1.00 
+   3      156.49    1.00 
+   4      114.14    1.00 
+   5      155.92    1.00 
+   7      142.73    1.00 
+   9       30.96    1.00 
+  12       36.70    1.00 
 
 ----------------------------------------------------- 
  NMR Peaks for atom type 7, ref value 107.7063 ppm : 
@@ -73,7 +73,7 @@ Atom   shift[ppm]   rel.intensity
   11       46.83    5.00 
 
 ----------------------------------------------------- 
-Total time                               ...      0.206 sec (=   0.003 min)
+Total time                               ...      0.146 sec (=   0.002 min)
 Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
 ------------------------------------------------------------------------------