diff --git a/Kaffee/theophylline/orca.nmrspec b/Kaffee/theophylline/orca.nmrspec
index 21ef748..1ac68c0 100644
--- a/Kaffee/theophylline/orca.nmrspec
+++ b/Kaffee/theophylline/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 18 19} end
 2 {15 16 17} end
diff --git a/Kaffee/theophylline/output b/Kaffee/theophylline/output
index 0231376..842fb12 100644
--- a/Kaffee/theophylline/output
+++ b/Kaffee/theophylline/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 
 
@@ -36,27 +36,27 @@ Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
 Atom 20, 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        4.03    9.00 
-  14        7.98    1.00 
-  14        7.97    1.00 
-  15        4.19    9.00 
-  20        9.50    1.00 
-  20        9.49    1.00 
+  12        3.37    9.00 
+  14        7.32    1.00 
+  14        7.31    1.00 
+  15        3.53    9.00 
+  20        8.84    1.00 
+  20        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      163.77    1.00 
-   3      165.26    1.00 
-   4      120.73    1.00 
-   5      160.99    1.00 
-   7      145.80    1.00 
-   9       40.42    1.00 
-  13       37.60    1.00 
+   1      155.40    1.00 
+   3      156.89    1.00 
+   4      112.36    1.00 
+   5      152.62    1.00 
+   7      137.43    1.00 
+   9       32.05    1.00 
+  13       29.23    1.00 
 
 ----------------------------------------------------- 
  NMR Peaks for atom type 7, ref value 109.1037 ppm :