Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.H1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Anomalous PRTL>> H 0.99 C Shift Assignments>> C :: 174 CA :: 55.6 CB :: 30 CG :: 130 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) N Shift Assignments>> N :: 38(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.98 D 0.01 C Shift Assignments>> C :: 174 CA :: 53 CB :: 46 CG :: 178 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 120.65(3.86) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.91 L 0.07 C Shift Assignments>> C :: 171 CA :: 46 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) N Shift Assignments>> N :: 105 Ave N Shift Values>> N :: 109.67(3.87) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> I 0.96 G 0.02 C Shift Assignments>> C :: 175 CA :: 59.5 CB :: 42 CG1 :: 28 CG2 :: 18 CD1 :: 15 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) N Shift Assignments>> N :: 124 Ave N Shift Values>> N :: 121.46(4.28) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> F 0.58 G 0.41 C Shift Assignments>> C :: 174 CA :: 56 CB :: 43 CG :: 133 CD1 :: 132 CD2 :: 132 CZ :: 130 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.94 A 0.05 C Shift Assignments>> C :: 170 CA :: 59.5 CB :: 72 CG2 :: 19.5 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) N Shift Assignments>> N :: 112 Ave N Shift Values>> N :: 115.42(4.75) 1.D8 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> A 0.99 C Shift Assignments>> C :: 174 CA :: 53 CB :: 16(A) CG :: 178 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> Y 0.88 G 0.11 C Shift Assignments>> C :: 174 CA :: 56 CB :: 43 CG :: 129 CD1 :: 132 CD2 :: 132 CE1 :: 117 CE2 :: 117 CZ :: 158 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 120.52(4.2) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173 CA :: 56 CB :: 66 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.51 G 0.48 C Shift Assignments>> C :: 174 CA :: 55 CB :: 34 CG :: 29.5 CD :: 43.5 CZ :: 160 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) N Shift Assignments>> N :: 122 NE :: 85 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> C :: 174 CA :: 53 CB :: 41 CG :: 129 CD1 :: 132 CD2 :: 132 CE1 :: 117 CE2 :: 117 CZ :: 158 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.51 G 0.48 C Shift Assignments>> C :: 174 CA :: 55 CB :: 34 CG :: 29.5 CD :: 43.5 CZ :: 160 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) N Shift Assignments>> NE :: 85 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.81 K 0.16 G 0.01 C Shift Assignments>> C :: 174 CA :: 55 CB :: 36 CG :: 27 CD :: 30 CE :: 42 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) N Shift Assignments>> NZ :: 32 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Q 0.93 N 0.05 C Shift Assignments>> C :: 174 CA :: 55 CB :: 29 CG :: 35 CD :: 179 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) 1.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> N 0.19 D 0.17 A 0.15 L 0.1 M 0.08 H 0.06 R 0.05 Q 0.05 K 0.04 F 0.02 Y 0.02 C Shift Assignments>> C :: 174 CA :: 54 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.73 K 0.14 A 0.1 C Shift Assignments>> C :: 175.6 CA :: 51 CB :: 24 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 123.23(3.54) 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 :: 175 CA :: 59.5 CB :: 35 CG1 :: 21 CG2 :: 21 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) N Shift Assignments>> N :: 120 Ave N Shift Values>> N :: 121.14(4.54) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.9 K 0.07 G 0.01 C Shift Assignments>> C :: 174 CA :: 54.5 CB :: 37 CG :: 27 CD :: 30 CE :: 42 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) N Shift Assignments>> N :: 125 NZ :: 32 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.81 K 0.16 G 0.01 C Shift Assignments>> C :: 174 CA :: 55 CB :: 36 CG :: 27 CD :: 30 CE :: 42 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) N Shift Assignments>> N :: 125 NZ :: 32 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.88 G 0.11 C Shift Assignments>> C :: 174 CA :: 56 CB :: 43 CG :: 129 CD1 :: 132 CD2 :: 132 CE1 :: 117 CE2 :: 117 CZ :: 158 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.87 L 0.11 C Shift Assignments>> C :: 174 CA :: 53 CB :: 46 CG :: 28 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) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.57 A 0.37 K 0.04 C Shift Assignments>> C :: 175.6 CA :: 51 CB :: 23 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) N Shift Assignments>> N :: 122 Ave N Shift Values>> N :: 123.23(3.54) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.7 A 0.15 K 0.11 G 0.01 C Shift Assignments>> C :: 175.6 CA :: 50 CB :: 24 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) N Shift Assignments>> N :: 125 Ave N Shift Values>> N :: 123.23(3.54) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175 CA :: 60 CB :: 35 CG1 :: 21 CG2 :: 21 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) N Shift Assignments>> N :: 120 Ave N Shift Values>> N :: 121.14(4.54) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.52 K 0.36 R 0.05 I 0.04 C Shift Assignments>> C :: 181 CA :: 55 CB :: 41 CG :: 28 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) N Shift Assignments>> N :: 125 Ave N Shift Values>> N :: 121.86(3.9) 1.NH228 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 25 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 26 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 27 #Suspicious: 0 C Shift Results: #Consistent: 130 #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: 19 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.H1 N = 38(A), Expected = 119.69, Std = 4.0000, ChiSquare = 0.0000e+00 1.D8 Typing: Mistyped 1.D8 CB = 16(A), Expected = 40.88, Std = 1.6200, ChiSquare = 3.1297e-53