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


1.G1	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	L 0.64   G 0.31   K 0.03   

	C Shift Assignments>> 	CA :: 43.7066	
	Ave C Shift Values>> 	C :: 173.87(1.88) 	CA :: 45.35(1.34)

	H Shift Assignments>> 	HA2 :: 4.0460	 	HA3 :: 3.9890	
	Ave H Shift Values>> 	H :: 8.33(0.65) 	HA2 :: 3.97(0.37) 	HA3 :: 3.9(0.37)



1.L2	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	K 0.32   H 0.32   L 0.2   S 0.11   N 0.03   

	C Shift Assignments>> 	CA :: 56.7473	
	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 :: 8.6889	 	HA :: 4.3275	 	HB2 :: 1.8220	 	HB3 :: 1.8220	 	HG :: 1.7160	 	HD11 :: 1.0170	
			 	HD12 :: 1.0170	 	HD13 :: 1.0170	 	HD21 :: 0.9620	 	HD22 :: 0.9620	 	HD23 :: 0.9620	
	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 :: 121.3643	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.S3	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 1   

	C Shift Assignments>> 	CA :: 61.5810	 	CB :: 62.7985	
	Ave C Shift Values>> 	C :: 174.62(1.72) 	CA :: 58.72(2.07) 	CB :: 63.8(1.48)

	H Shift Assignments>> 	H :: 8.4800	 	HA :: 4.1415	 	HB2 :: 4.0230	 	HB3 :: 4.0230	
	Ave H Shift Values>> 	H :: 8.28(0.59) 	HA :: 4.48(0.4) 	HB2 :: 3.88(0.25) 	HB3 :: 3.85(0.27) 	HG :: 5.36(1.03)

	N Shift Assignments>> 	N :: 114.5444	
	Ave N Shift Values>> 	N :: 116.28(3.52)



1.L4	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	L 0.34   H 0.28   K 0.22   N 0.08   S 0.05   

	C Shift Assignments>> 	CA :: 55.7954	
	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 :: 8.0856	 	HA :: 4.2475	 	HB2 :: 1.8560	 	HB3 :: 1.7190	
	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 :: 123.7161	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.L5	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 0.37   K 0.28   H 0.22   L 0.11   

	C Shift Assignments>> 	CA :: 58.1391	
	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 :: 7.7153	 	HA :: 4.0565	 	HB2 :: 1.8530	 	HB3 :: 1.6550	
	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 :: 117.9629	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.L6	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 0.41   K 0.26   H 0.21   L 0.1   

	C Shift Assignments>> 	CA :: 58.2942	
	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 :: 7.8267	 	HA :: 4.0955	 	HB2 :: 1.7630	 	HB3 :: 1.7630	 	HD11 :: 0.9720	 	HD12 :: 0.9720	
			 	HD13 :: 0.9720	 	HD21 :: 0.9720	 	HD22 :: 0.9720	 	HD23 :: 0.9720	
	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 :: 117.6811	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.S7	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 0.73   K 0.13   H 0.11   L 0.01   

	C Shift Assignments>> 	CA :: 62.1019	
	Ave C Shift Values>> 	C :: 174.62(1.72) 	CA :: 58.72(2.07) 	CB :: 63.8(1.48)

	H Shift Assignments>> 	H :: 7.9916	 	HA :: 4.1865	 	HB2 :: 4.0670	 	HB3 :: 4.0670	
	Ave H Shift Values>> 	H :: 8.28(0.59) 	HA :: 4.48(0.4) 	HB2 :: 3.88(0.25) 	HB3 :: 3.85(0.27) 	HG :: 5.36(1.03)

	N Shift Assignments>> 	N :: 113.3354	
	Ave N Shift Values>> 	N :: 116.28(3.52)



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

	PRTL>>	K 0.3   S 0.29   H 0.25   L 0.13   N 0.01   

	C Shift Assignments>> 	CA :: 57.8193	
	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 :: 8.1900	 	HA :: 4.1720	 	HB2 :: 1.8920	 	HB3 :: 1.8920	
	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 :: 122.3704	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.G9	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	G 0.9   L 0.04   N 0.03   

	C Shift Assignments>> 	CA :: 47.8772	
	Ave C Shift Values>> 	C :: 173.87(1.88) 	CA :: 45.35(1.34)

	H Shift Assignments>> 	H :: 8.5477	 	HA2 :: 3.7005	 	HA3 :: 3.7005	
	Ave H Shift Values>> 	H :: 8.33(0.65) 	HA2 :: 3.97(0.37) 	HA3 :: 3.9(0.37)

	N Shift Assignments>> 	N :: 106.7604	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.L10	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 0.45   K 0.24   H 0.2   L 0.09   

	C Shift Assignments>> 	CA :: 58.4494	
	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 :: 8.4026	 	HA :: 4.1005	 	HB2 :: 1.8800	 	HB3 :: 1.8800	
	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 :: 119.8174	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.K11	Overall: Clerical 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Unknown 	N Shifts: Consistent

	PRTL>>	S 0.39   K 0.27   H 0.22   L 0.1   

	C Shift Assignments>> 	CA :: 58.2294	
	Ave C Shift Values>> 	C :: 176.64(2) 	CA :: 56.95(2.2) 	CB :: 32.79(1.78) 	CG :: 24.89(1.13) 	CD :: 28.96(1.08) 	CE :: 41.89(0.82)

	H Shift Assignments>> 	H :: 7.7730	 	HA :: 4.1105	 	HB2 :: 2.0565	 	HB3 :: 2.0565	 	HG2 :: 1.6430	 	HG3 :: 1.4940	
			 	HD2 :: 1.7340	 	HD3 :: 1.7340	 	HE2 :: 3.0260	 	HE3 :: 3.0260	 	HZ1 :: 7.4921(U)	 	HZ2 :: 7.4921(U)	
			 	HZ3 :: 7.4921(U)	
	Ave H Shift Values>> 	H :: 8.19(0.6) 	HA :: 4.27(0.44) 	HB2 :: 1.78(0.25) 	HB3 :: 1.74(0.27) 	HG2 :: 1.37(0.26) 	HG3 :: 1.35(0.28)
			 	HD2 :: 1.61(0.22) 	HD3 :: 1.6(0.22) 	HE2 :: 2.92(0.19) 	HE3 :: 2.91(0.2) 	HZ :: 7.42(0.67)

	N Shift Assignments>> 	N :: 119.4055	
	Ave N Shift Values>> 	N :: 121.05(3.77) 	NZ :: 33.81(2.81)



1.L12	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	K 0.34   H 0.29   L 0.17   S 0.16   N 0.02   

	C Shift Assignments>> 	CA :: 57.1360	
	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 :: 8.0052	 	HA :: 4.2160	 	HB2 :: 1.9160	 	HB3 :: 1.9160	 	HG :: 1.6210	 	HD11 :: 0.9470	
			 	HD12 :: 0.9470	 	HD13 :: 0.9470	 	HD21 :: 0.9470	 	HD22 :: 0.9470	 	HD23 :: 0.9470	
	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 :: 118.3065	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.L13	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	K 0.3   S 0.29   H 0.25   L 0.13   N 0.01   

	C Shift Assignments>> 	CA :: 57.8058	
	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 :: 7.9325	 	HA :: 4.2455	 	HB2 :: 1.8330	 	HB3 :: 1.8330	 	HG :: 1.6490	 	HD11 :: 0.9390	
			 	HD12 :: 0.9390	 	HD13 :: 0.9390	 	HD21 :: 0.9390	 	HD22 :: 0.9390	 	HD23 :: 0.9390	
	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 :: 118.0258	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.NH214 Overall Status: Residue type NH2 not supported.





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

Overall Results:

	      #Consistent:  12      #Clerical:   1      #Suspicious:   0      #Anomalous:   0      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:  13      #Suspicious:   0      #Mistyped:   0      #Indeterminable:   0


Shift Relative Order (SRO) Results:

	      #Consistent:  13      #Suspicious:   0


C Shift Results:

	      #Consistent:  14      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


H Shift Results:

	      #Consistent:  82      #Duplicate:   0      #Unknown:   3      #Suspicious:   0      #Anomalous:   0


N Shift Results:

	      #Consistent:  12      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0



Error Summary:

1.K11	HZ1 = 7.4921(U)
1.K11	HZ2 = 7.4921(U)
1.K11	HZ3 = 7.4921(U)