Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.QUA1 Overall Status: Residue type QUA not supported. 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 176.7 CA :: 68.9 CB :: 41.3 CG1 :: 27.6 CG2 :: 18.5 CD1 :: 14.3 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> HA :: 2.95 HB :: 1.82 HG12 :: 1.40 HG13 :: 1.14 HG21 :: 0.98 HG22 :: 0.98 HG23 :: 0.98 HD11 :: 0.91 HD12 :: 0.91 HD13 :: 0.91 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 C 0.11 C Shift Assignments>> C :: 171.3 CA :: 52.1 CB :: 21.8 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.70 HA :: 3.77 HB1 :: 1.21 HB2 :: 1.21 HB3 :: 1.21 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.6 Ave N Shift Values>> N :: 123.23(3.54) 1.DHA4 Overall Status: Residue type DHA not supported. 1.A5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> A 0.62 C 0.29 T 0.04 M 0.03 C Shift Assignments>> C :: 175.8 CA :: 54.9 CB :: 21.6 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.15 HA :: 4.79 HB1 :: 1.46 HB2 :: 1.46 HB3 :: 1.46 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 111.5(S) Ave N Shift Values>> N :: 123.23(3.54) 1.S6 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.7 M 0.1 H 0.09 Q 0.08 I 0.01 C Shift Assignments>> C :: 172.9 CA :: 60.7 CB :: 32.6(A) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.93 HB2 :: 4.09 HB3 :: 2.28(S) 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 :: 122.0 Ave N Shift Values>> N :: 116.28(3.52) 1.T8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.69 C 0.27 A 0.02 C Shift Assignments>> C :: 171.5 CA :: 58.2 CB :: 69.1 CG2 :: 21.3 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.05 HA :: 4.52 HB :: 1.65(S) HG21 :: 0.93 HG22 :: 0.93 HG23 :: 0.93 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.7 Ave N Shift Values>> N :: 115.42(4.75) 1.DBU9 Overall Status: Residue type DBU not supported. 1.C10 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.96 I 0.03 C Shift Assignments>> C :: 174.1 CA :: 82.3(A) CB :: 38.3 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.82 HB2 :: 3.36 HB3 :: 3.62 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.T13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.91 A 0.07 C Shift Assignments>> C :: 172.8 CA :: 58.1 CB :: 75.5(S) CG2 :: 21.6 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.65 HA :: 5.91 HB :: 6.30(S) HG21 :: 1.70 HG22 :: 1.70 HG23 :: 1.70 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 111.1 Ave N Shift Values>> N :: 115.42(4.75) 1.DHA17 Overall Status: Residue type DHA not supported. 1.BB97 Overall Status: Residue type BB9 not supported. 1.NH218 Overall Status: Residue type NH2 not supported. 1.MH615 Overall Status: Residue type MH6 not supported. 1.TS911 Overall Status: Residue type TS9 not supported. 1.BB912 Overall Status: Residue type BB9 not supported. 1.BB914 Overall Status: Residue type BB9 not supported. 1.BB916 Overall Status: Residue type BB9 not supported. ########################################################################### Overall Results: #Consistent: 2 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 23 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 H Shift Results: #Consistent: 35 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 4 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.A5 N = 111.5(S), Expected = 123.23, Std = 3.5400, ChiSquare = 9.2117e-04 1.S6 Typing: Mistyped 1.S6 CB = 32.6(A), Expected = 63.80, Std = 1.4800, ChiSquare = 0.0000e+00 1.S6 HB3 = 2.28(S), Expected = 3.85, Std = 0.2700, ChiSquare = 6.0701e-09 1.T8 HB = 1.65(S), Expected = 4.17, Std = 0.3300, ChiSquare = 2.2344e-14 1.C10 CA = 82.3(A), Expected = 58.30, Std = 3.3300, ChiSquare = 5.7111e-13 1.T13 CB = 75.5(S), Expected = 69.73, Std = 1.6300, ChiSquare = 4.0031e-04 1.T13 HB = 6.30(S), Expected = 4.17, Std = 0.3300, ChiSquare = 1.0854e-10