Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.LYS_NH221 Overall Status: Residue type LYS_NH2 not supported. 1.H1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Anomalous PRTL>> H 0.98 C Shift Assignments>> C :: 174 CA :: 55 CB :: 32 CG :: 131 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) N Shift Assignments>> N :: 32(A) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 112 Ave N Shift Values>> N :: 116.3(3.95) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.92 D 0.07 C Shift Assignments>> C :: 174 CA :: 53 CB :: 45 CG :: 178 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.74 L 0.14 R 0.07 F 0.01 C Shift Assignments>> C :: 171 CA :: 45 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 108 Ave N Shift Values>> N :: 109.91(4.29) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> I 0.93 G 0.03 A 0.02 C Shift Assignments>> C :: 174 CA :: 59 CB :: 42 CG1 :: 29 CG2 :: 18 CD1 :: 14 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) N Shift Assignments>> N :: 120 Ave N Shift Values>> N :: 121.6(4.72) 1.F6 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 174 CA :: 56 CB :: 44 CG :: 133(A) CD1 :: 133 CD2 :: 133 CZ :: 128 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) N Shift Assignments>> N :: 126 Ave N Shift Values>> N :: 120.69(4.18) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> C :: 174 CA :: 59.6 CB :: 71 CG2 :: 22 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.92 D 0.07 C Shift Assignments>> C :: 174 CA :: 53 CB :: 45 CG :: 178 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 120.73(4.2) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 112 Ave N Shift Values>> N :: 116.3(3.95) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.56 G 0.43 C Shift Assignments>> C :: 174 CA :: 55 CB :: 44 CG :: 129 CD1 :: 133 CD2 :: 133 CE1 :: 118 CE2 :: 118 CZ :: 158 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 112 Ave N Shift Values>> N :: 116.3(3.95) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.62 R 0.37 C Shift Assignments>> C :: 174 CA :: 54 CB :: 34 CG :: 28 CD :: 44 CZ :: 160 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> NE :: 82 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.56 G 0.43 C Shift Assignments>> C :: 174 CA :: 55 CB :: 44 CG :: 129 CD1 :: 133 CD2 :: 133 CE1 :: 118 CE2 :: 118 CZ :: 158 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.8 R 0.19 C Shift Assignments>> C :: 174 CA :: 54 CB :: 35 CG :: 28 CD :: 44 CZ :: 160 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> NE :: 82 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K15 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Anomalous PRTL>> R 0.49 K 0.47 G 0.02 C Shift Assignments>> C :: 174 CA :: 54 CB :: 36 CG :: 26 CD :: 29 CE :: 42 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> NZ :: 30(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Q 0.88 N 0.09 D 0.01 C Shift Assignments>> C :: 174 CA :: 54 CB :: 30 CG :: 35 CD :: 179 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) 1.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> M 0.35 Q 0.21 K 0.19 N 0.09 Y 0.04 H 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174 CA :: 54 CB :: 35 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> L 0.51 A 0.28 M 0.11 K 0.06 C Shift Assignments>> C :: 175 CA :: 51 CB :: 23 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174 CA :: 60.4 CB :: 35 CG1 :: 22 CG2 :: 22 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 121.02(4.96) 1.K20 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Anomalous PRTL>> K 0.56 R 0.39 G 0.03 C Shift Assignments>> C :: 174 CA :: 54 CB :: 36 CG :: 26 CD :: 28 CE :: 42 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 126 NZ :: 30(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 0 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 19 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 97 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 11 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 3 Error Summary: 1.H1 N = 32(A), Expected = 119.44, Std = 4.5200, ChiSquare = 2.2403e-83 1.F6 Typing: Suspicious 1.F6 CG = 133(A), Expected = 138.35, Std = 1.1200, ChiSquare = 1.7812e-06 1.K15 NZ = 30(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.2446e-01 1.K20 NZ = 30(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.2446e-01