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>> P 0.62 C 0.37 C Shift Assignments>> CA :: 62.64 CB :: 32.67 CG :: 27.27 CD :: 51.48 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 :: 4.54 HB2 :: 2.30 HB3 :: 1.94 HG2 :: 1.96 HG3 :: 1.96 HD2 :: 3.62 HD3 :: 3.62 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.T3 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 60.15 CB :: 78.93(S) CG2 :: 20.90 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 :: 8.54 HA :: 4.61 HB :: 4.34 HG21 :: 1.30 HG22 :: 1.30 HG23 :: 1.30 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 :: 113.60 Ave N Shift Values>> N :: 115.42(4.75) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> CA :: 61.04 CB :: 70.61 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 :: 8.27 HA :: 4.56 HB :: 4.21 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 :: 114.50 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 0.93 A 0.06 C Shift Assignments>> CA :: 58.03 CB :: 77.36(S) CG2 :: 21.78 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 :: 8.47 HA :: 4.65 HB :: 4.28 HG21 :: 1.32 HG22 :: 1.32 HG23 :: 1.32 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 :: 114.40 Ave N Shift Values>> N :: 115.42(4.75) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> CA :: 62.59 CB :: 32.27 CG :: 27.22 CD :: 50.64 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 :: 4.46 HB2 :: 2.26 HB3 :: 1.86 HG2 :: 1.98 HG3 :: 1.94 HD2 :: 3.73 HD3 :: 3.63 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.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.3 G 0.03 C Shift Assignments>> CA :: 55.45 CB :: 42.69 CG :: 27.06 CD1 :: 24.64 CD2 :: 24.60 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 :: 8.20 HA :: 4.12 HB2 :: 1.59 HB3 :: 1.54 HG :: 1.61 HD11 :: 0.94 HD12 :: 0.94 HD13 :: 0.94 HD21 :: 0.89 HD22 :: 0.89 HD23 :: 0.89 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 :: 121.40 Ave N Shift Values>> N :: 121.86(3.9) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 C 0.44 C Shift Assignments>> CA :: 56.27 CB :: 33.07 CG :: 24.75 CD :: 29.15 CE :: 42.14 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 :: 8.36 HA :: 4.21 HB2 :: 1.78 HB3 :: 1.76 HG2 :: 1.44 HG3 :: 1.39 HD2 :: 1.68 HD3 :: 1.68 HE2 :: 2.99 HE3 :: 2.99 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 :: 125.00 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.NH29 Overall Status: Residue type NH2 not supported. 2.A2G1 Overall Status: Residue type A2G not supported. ########################################################################### Overall Results: #Consistent: 5 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 5 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 25 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 53 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.T3 Typing: Mistyped 1.T3 CB = 78.93(S), Expected = 69.73, Std = 1.6300, ChiSquare = 1.6598e-08 1.T5 Typing: Mistyped 1.T5 CB = 77.36(S), Expected = 69.73, Std = 1.6300, ChiSquare = 2.8550e-06