diff --git a/Kaffee/3-methylxanthine/orca.nmrspec b/Kaffee/3-methylxanthine/orca.nmrspec
index e65800d..763851a 100644
--- a/Kaffee/3-methylxanthine/orca.nmrspec
+++ b/Kaffee/3-methylxanthine/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 {12 15 16} end             
 end                                   #end equiv nucl block
diff --git a/Kaffee/3-methylxanthine/output b/Kaffee/3-methylxanthine/output
index a2c2078..e0131b2 100644
--- a/Kaffee/3-methylxanthine/output
+++ b/Kaffee/3-methylxanthine/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 18 
 
@@ -33,26 +33,26 @@ Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
 Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... 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  
-  12        4.15    9.00 
-  13        7.73    1.00 
-  14        8.00    1.00 
-  14        7.99    1.00 
-  17        9.50    1.00 
-  17        9.49    1.00 
+  12        3.49    9.00 
+  13        7.07    1.00 
+  14        7.34    1.00 
+  14        7.33    1.00 
+  17        8.84    1.00 
+  17        8.83    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      161.83    1.00 
-   3      163.37    1.00 
-   4      121.24    1.00 
-   5      163.15    1.00 
-   7      146.49    1.00 
-   9       39.71    1.00 
+   1      153.46    1.00 
+   3      155.00    1.00 
+   4      112.87    1.00 
+   5      154.78    1.00 
+   7      138.12    1.00 
+   9       31.34    1.00 
 
 ----------------------------------------------------- 
  NMR Peaks for atom type 7, ref value 108.2424 ppm : 
@@ -71,7 +71,7 @@ Atom   shift[ppm]   rel.intensity
   11       46.60    5.00 
 
 ----------------------------------------------------- 
-Total time                               ...      0.116 sec (=   0.002 min)
+Total time                               ...      0.110 sec (=   0.002 min)
 Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
 ------------------------------------------------------------------------------