Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.61 P 0.38 C Shift Assignments>> CA :: 61.04 CB :: 31.40 CG :: 27.00 CD :: 51.46 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 :: 4.69 HB2 :: 2.36 HB3 :: 1.93 HG2 :: 1.99 HG3 :: 1.99 HD2 :: 3.64 HD3 :: 3.64 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.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> CA :: 62.77 CB :: 32.12 CG :: 27.37 CD :: 50.43 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 :: 4.65 HB2 :: 2.34 HB3 :: 1.96 HG2 :: 2.04 HG3 :: 2.04 HD2 :: 3.83 HD3 :: 3.65 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.T4 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 59.90 CB :: 79.32(S) CG2 :: 21.26 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 :: 8.71 HA :: 4.71 HB :: 4.41 HG21 :: 1.34 HG22 :: 1.34 HG23 :: 1.34 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 :: 113.20 Ave N Shift Values>> N :: 115.42(4.75) 1.T5 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 A 0.02 C Shift Assignments>> CA :: 59.28 CB :: 80.09(S) CG2 :: 21.37 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 :: 8.91 HA :: 4.79 HB :: 4.45 HG21 :: 1.26 HG22 :: 1.26 HG23 :: 1.26 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 :: 111.80 Ave N Shift Values>> N :: 115.42(4.75) 1.T6 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 A 0.01 C Shift Assignments>> CA :: 59.27 CB :: 80.72(A) CG2 :: 21.42 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 :: 8.94 HA :: 4.75 HB :: 4.42 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 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 :: 110.60 Ave N Shift Values>> N :: 115.42(4.75) 1.T7 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 A 0.01 C Shift Assignments>> CA :: 59.22 CB :: 79.40(S) CG2 :: 21.53 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 :: 8.88 HA :: 4.53 HB :: 4.28 HG21 :: 1.21 HG22 :: 1.21 HG23 :: 1.21 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 :: 109.80 Ave N Shift Values>> N :: 115.42(4.75) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.59 C 0.4 C Shift Assignments>> CA :: 55.34 CB :: 33.94 CG :: 24.73 CD :: 29.18 CE :: 41.83 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 :: 8.46 HA :: 4.24 HB2 :: 1.72 HB3 :: 1.70 HG2 :: 1.43 HG3 :: 1.43 HD2 :: 1.70 HD3 :: 1.70 HE2 :: 3.02 HE3 :: 3.02 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 :: 119.60 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 C 0.36 C Shift Assignments>> CA :: 54.57 CB :: 32.58 CG :: 24.41 CD :: 29.42 CE :: 41.83 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 :: 8.50 HA :: 4.40 HB2 :: 1.79 HB3 :: 1.79 HG2 :: 1.52 HG3 :: 1.52 HD2 :: 1.72 HD3 :: 1.72 HE2 :: 3.02 HE3 :: 3.02 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 :: 124.60 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> CA :: 63.05 CB :: 32.33 CG :: 27.48 CD :: 51.02 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 :: 4.36 HB2 :: 2.32 HB3 :: 1.92 HG2 :: 2.06 HG3 :: 2.04 HD2 :: 3.93 HD3 :: 3.64 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.NH211 Overall Status: Residue type NH2 not supported. 2.A2G1 Overall Status: Residue type A2G not supported. 2.A2G3 Overall Status: Residue type A2G not supported. 2.A2G4 Overall Status: Residue type A2G not supported. 2.A2G2 Overall Status: Residue type A2G not supported. ########################################################################### Overall Results: #Consistent: 5 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 4 #Indeterminable: 0 Typing Results: #Consistent: 5 #Suspicious: 0 #Mistyped: 4 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 9 #Suspicious: 0 C Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 1 H Shift Results: #Consistent: 65 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 6 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.T4 Typing: Mistyped 1.T4 CB = 79.32(S), Expected = 69.73, Std = 1.6300, ChiSquare = 4.0184e-09 1.T5 Typing: Mistyped 1.T5 CB = 80.09(S), Expected = 69.73, Std = 1.6300, ChiSquare = 2.0731e-10 1.T6 Typing: Mistyped 1.T6 CB = 80.72(A), Expected = 69.73, Std = 1.6300, ChiSquare = 1.5587e-11 1.T7 Typing: Mistyped 1.T7 CB = 79.40(S), Expected = 69.73, Std = 1.6300, ChiSquare = 2.9833e-09