Assignment Validation Software (AVS)
(c) Hunter Moseley and Gaetano Montelione, 2004


1.ACE1 Overall Status: Residue type ACE not supported.



1.F2	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	Y 0.27   I 0.26   F 0.25   C 0.17   L 0.01   

	C Shift Assignments>> 	C :: 174.710	 	CA :: 59.730	 	CB :: 39.004	
	Ave C Shift Values>> 	C :: 175.42(1.99) 	CA :: 58.08(2.57) 	CB :: 39.99(2.09) 	CG :: 138.41(2.04) 	CD1 :: 131.58(1.18) 	CD2 :: 131.63(1.12)
			 	CE1 :: 130.71(1.3) 	CE2 :: 130.76(1.13) 	CZ :: 129.21(1.43)

	H Shift Assignments>> 	H :: 8.444	 	HA :: 4.284	 	HB2 :: 3.145	 	HB3 :: 3.077	
	Ave H Shift Values>> 	H :: 8.36(0.72) 	HA :: 4.63(0.57) 	HB2 :: 3(0.37) 	HB3 :: 2.93(0.4) 	HD1 :: 7.06(0.31) 	HD2 :: 7.06(0.31)
			 	HE1 :: 7.08(0.31) 	HE2 :: 7.08(0.32) 	HZ :: 7(0.42)

	N Shift Assignments>> 	N :: 126.457	
	Ave N Shift Values>> 	N :: 120.45(4.18)



1.AIB3 Overall Status: Residue type AIB not supported.



1.AIB4 Overall Status: Residue type AIB not supported.



1.AIB5 Overall Status: Residue type AIB not supported.



1.DIV6 Overall Status: Residue type DIV not supported.



1.G7	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	G 0.88   L 0.06   C 0.03   

	C Shift Assignments>> 	C :: 175.244	 	CA :: 46.125	
	Ave C Shift Values>> 	C :: 173.87(1.88) 	CA :: 45.35(1.34)

	H Shift Assignments>> 	H :: 8.023	 	HA2 :: 3.916	 	HA3 :: 3.916	
	Ave H Shift Values>> 	H :: 8.33(0.65) 	HA2 :: 3.97(0.37) 	HA3 :: 3.9(0.37)

	N Shift Assignments>> 	N :: 102.056	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.L8	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	L 0.65   C 0.32   A 0.01   

	C Shift Assignments>> 	C :: 176.481	 	CA :: 56.275	 	CB :: 41.930	 	CG :: 26.433	 	CD1 :: 24.348	 	CD2 :: 23.295	
	Ave C Shift Values>> 	C :: 176.99(1.98) 	CA :: 55.62(2.13) 	CB :: 42.31(1.88) 	CG :: 26.78(1.1) 	CD1 :: 24.72(1.59) 	CD2 :: 24.05(1.7)

	H Shift Assignments>> 	H :: 7.939	 	HA :: 4.254	 	HB2 :: 1.671	 	HB3 :: 1.809	 	HG :: 1.769	 	HD11 :: 0.952	
			 	HD12 :: 0.952	 	HD13 :: 0.952	 	HD21 :: 0.921	 	HD22 :: 0.921	 	HD23 :: 0.921	
	Ave H Shift Values>> 	H :: 8.23(0.65) 	HA :: 4.32(0.47) 	HB2 :: 1.61(0.34) 	HB3 :: 1.52(0.36) 	HG :: 1.51(0.33) 	HD1 :: 0.75(0.28)
			 	HD2 :: 0.73(0.29)

	N Shift Assignments>> 	N :: 120.995	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.AIB9 Overall Status: Residue type AIB not supported.



1.AIB10 Overall Status: Residue type AIB not supported.



1.HYP11 Overall Status: Residue type HYP not supported.



1.Q12	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	Q 0.56   C 0.39   E 0.03   

	C Shift Assignments>> 	C :: 174.245	 	CA :: 54.762	 	CB :: 28.845	 	CG :: 33.265	
	Ave C Shift Values>> 	C :: 176.31(1.95) 	CA :: 56.57(2.14) 	CB :: 29.19(1.82) 	CG :: 33.76(1.11) 	CD :: 179.69(1.29)

	H Shift Assignments>> 	H :: 8.197	 	HA :: 4.466	 	HB2 :: 2.041	 	HB3 :: 2.419	 	HG2 :: 2.373	 	HG3 :: 2.373	
			 	HE21 :: 7.413	 	HE22 :: 6.672	
	Ave H Shift Values>> 	H :: 8.22(0.59) 	HA :: 4.27(0.44) 	HB2 :: 2.05(0.25) 	HB3 :: 2.02(0.28) 	HG2 :: 2.32(0.27) 	HG3 :: 2.29(0.29)
			 	HE21 :: 7.24(0.45) 	HE22 :: 7.02(0.44)

	N Shift Assignments>> 	N :: 112.272	 	NE2 :: 110.061	
	Ave N Shift Values>> 	N :: 119.89(3.6) 	NE2 :: 111.87(1.72)



1.DIV13 Overall Status: Residue type DIV not supported.



1.HYP14 Overall Status: Residue type HYP not supported.



1.AIB15 Overall Status: Residue type AIB not supported.



1.P16	Overall: Suspicious 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Suspicious 	N Shifts: Indeterminable

	PRTL>>	P 0.81   C 0.18   

	C Shift Assignments>> 	C :: 175.130	 	CA :: 64.330	 	CB :: 30.613	 	CG :: 26.994	 	CD :: 50.384	
	Ave C Shift Values>> 	C :: 176.75(1.51) 	CA :: 63.33(1.52) 	CB :: 31.85(1.18) 	CG :: 27.17(1.09) 	CD :: 50.32(0.99)

	H Shift Assignments>> 	HA :: 4.339	 	HB2 :: 0.892(S)	 	HB3 :: 1.919	 	HG2 :: 1.425	 	HG3 :: 1.578	 	HD2 :: 3.808	
			 	HD3 :: 3.725	
	Ave H Shift Values>> 	HA :: 4.4(0.33) 	HB2 :: 2.08(0.35) 	HB3 :: 2(0.36) 	HG2 :: 1.93(0.31) 	HG3 :: 1.9(0.33) 	HD2 :: 3.65(0.35)
			 	HD3 :: 3.61(0.39)



1.PHL17 Overall Status: Residue type PHL not supported.





###########################################################################

Overall Results:

	      #Consistent:   4      #Clerical:   0      #Suspicious:   1      #Anomalous:   0      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:   5      #Suspicious:   0      #Mistyped:   0      #Indeterminable:   0


Shift Relative Order (SRO) Results:

	      #Consistent:   5      #Suspicious:   0


C Shift Results:

	      #Consistent:  20      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


H Shift Results:

	      #Consistent:  32      #Duplicate:   0      #Unknown:   0      #Suspicious:   1      #Anomalous:   0


N Shift Results:

	      #Consistent:   5      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0



Error Summary:

1.P16	HB2 = 0.892(S),	 Expected =  2.08, Std = 0.3500, ChiSquare = 6.8808e-04