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 0.63 C 0.36 C Shift Assignments>> C :: 177.71 CA :: 62.66 CB :: 32.63 CG :: 27.22 CD :: 51.50 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 :: 2.31 HB3 :: 1.95 HG2 :: 1.99 HG3 :: 1.99 HD2 :: 3.63 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.T3 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>> C :: 174.71 CA :: 59.90 CB :: 79.34(S) CG2 :: 20.93 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 :: 8.50 HA :: 4.62 HB :: 4.32 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 :: 113.52 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 0.88 C 0.11 C Shift Assignments>> C :: 174.23 CA :: 61.33 CB :: 70.33 CG2 :: 21.68 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 :: 8.29 HA :: 4.42 HB :: 4.19 HG21 :: 1.18 HG22 :: 1.18 HG23 :: 1.18 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 :: 114.29 Ave N Shift Values>> N :: 115.42(4.75) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 172.65 CA :: 60.03 CB :: 70.06 CG2 :: 21.38 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 :: 8.18 HA :: 4.56 HB :: 4.10 HG21 :: 1.25 HG22 :: 1.25 HG23 :: 1.25 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 :: 118.81 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 0.72 C 0.27 C Shift Assignments>> C :: 176.82 CA :: 63.19 CB :: 32.15 CG :: 27.32 CD :: 51.33 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 :: 4.40 HB2 :: 2.30 HB3 :: 1.87 HG2 :: 2.00 HG3 :: 2.00 HD2 :: 3.86 HD3 :: 3.71 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 A 0.01 G 0.01 HN Overlap>> 1.K8 1.K8 C Shift Assignments>> C :: 177.45 CA :: 55.41 CB :: 42.27 CG :: 27.06 CD1 :: 24.84 CD2 :: 23.44 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 :: 8.32 HA :: 4.27 HB2 :: 1.63 HB3 :: 1.55 HG :: 1.65 HD11 :: 0.92 HD12 :: 0.92 HD13 :: 0.92 HD21 :: 0.87 HD22 :: 0.87 HD23 :: 0.87 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 :: 122.91 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 0.55 C 0.43 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 179.09 CA :: 55.96 CB :: 33.16 CG :: 24.73 CD :: 29.10 CE :: 42.17 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 :: 8.25 HA :: 4.27 HB2 :: 1.81 HB3 :: 1.74 HG2 :: 1.43 HG3 :: 1.38 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 2.97 HE3 :: 2.97 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 :: 122.84 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: 6 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #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: 33 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #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 = 79.34(S), Expected = 69.73, Std = 1.6300, ChiSquare = 3.7308e-09