Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.R1 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> HH21 :: 1.233(A) HH22 :: 1.233(A) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.T3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.956 HA :: 4.479 HB :: 4.083 HG1 :: 4.725 HG21 :: 1.187 HG22 :: 1.187 HG23 :: 1.187 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.C4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.708 HA :: 5.689 HB2 :: 2.509 HB3 :: 3.066 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.089 HA :: 4.660 HB2 :: 2.641 HB3 :: 3.158 HD1 :: 7.377 HE1 :: 8.434 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) FLAG polypeptide(L) 1.C6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.157 HA :: 5.439 HB2 :: 2.666 HB3 :: 2.924 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.R7 Overall: Anomalous Typing: Indeterminable SRO: Suspicious C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 9.648 HA :: 4.874 HB2 :: 1.842 HB3 :: 1.824 HG2 :: 1.571 HG3 :: 1.566 HD2 :: 3.226 HD3 :: 3.238 HE :: 5.445(S) HH11 :: 4.727(A) HH12 :: 4.727(A) HH21 :: 1.815(A) HH22 :: 1.815(A) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) SRO Rule Breaks>> (HH11 > HA : 1.0000) (HH12 > HA : 1.0000) (HH21 > HA : 1.0000) (HH22 > HA : 1.0000) (HH21 > HB2 : 1.0000) (HH22 > HB2 : 1.0000) (HH21 > HB3 : 1.0000) (HH22 > HB3 : 1.0000) (HH21 > HD2 : 1.0000) (HH22 > HD2 : 1.0000) (HH21 > HD3 : 1.0000) (HH22 > HD3 : 1.0000) FLAG polypeptide(L) 1.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.962 HA :: 4.227 HB2 :: 3.760 HB3 :: 3.878 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.R9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.112 HA :: 4.512 HB2 :: 1.648 HB3 :: 1.728 HD2 :: 3.224 HD3 :: 3.223 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.C10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.931 HA :: 4.876 HB2 :: 2.787 HB3 :: 3.278 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.L11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.639 HA :: 4.419 HB2 :: 1.548 HB3 :: 1.665 HG :: 1.353 HD11 :: 0.792 HD12 :: 0.792 HD13 :: 0.792 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) FLAG polypeptide(L) 1.R12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.296 HA :: 4.049 HB2 :: 1.781 HB3 :: 1.874 HG2 :: 1.716 HG3 :: 1.716 HD2 :: 3.249 HD3 :: 3.246 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.R13 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 8.398 HA :: 4.112 HB2 :: 2.044 HB3 :: 2.039 HG2 :: 3.167(A) HG3 :: 3.177(A) HD2 :: 3.890(S) HD3 :: 3.895(S) HH12 :: 5.411(A) HH22 :: 5.406(S) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.E14 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 7.823 HA :: 4.573 HB2 :: 2.164 HB3 :: 2.383 HG2 :: 1.591(S) HG3 :: 1.888 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) FLAG polypeptide(L) 1.S15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.217 HA :: 4.757 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.N16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.153 HA :: 4.726 HB2 :: 2.798 HB3 :: 3.082 HD21 :: 6.723 HD22 :: 7.430 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) FLAG polypeptide(L) 1.S17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.400 HA :: 4.786 HB2 :: 3.505 HB3 :: 4.029 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.G18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.046 HA2 :: 3.928 HA3 :: 4.556 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.S19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.745 HA :: 5.355 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.C20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.490 HA :: 4.881 HB2 :: 3.208 HB3 :: 3.332 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.N21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.741 HA :: 4.927 HB2 :: 2.474 HB3 :: 2.769 HD21 :: 6.614 HD22 :: 7.242 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) FLAG polypeptide(L) 1.I22 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 8.822 HA :: 4.309 HB :: 3.186(A) HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 HD11 :: 0.598 HD12 :: 0.598 HD13 :: 0.598 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) FLAG polypeptide(L) 1.N23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.704 HA :: 4.413 HB2 :: 3.144 HD21 :: 6.616 HD22 :: 7.246 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) FLAG polypeptide(L) 1.G24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.325 HA2 :: 3.665 HA3 :: 4.222 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.R25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.709 HA :: 4.441 HB2 :: 1.586 HB3 :: 1.739 HG2 :: 1.430 HG3 :: 1.420 HD2 :: 3.192 HD3 :: 3.189 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.I26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.077 HA :: 4.663 HB :: 1.775 HG12 :: 1.249 HG13 :: 1.448 HG21 :: 0.935 HG22 :: 0.935 HG23 :: 0.935 HD11 :: 0.739 HD12 :: 0.739 HD13 :: 0.739 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) FLAG polypeptide(L) 1.F27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.964 HA :: 4.981 HB2 :: 2.603 HB3 :: 3.227 HD1 :: 7.021 HD2 :: 7.021 HE1 :: 7.113 HE2 :: 7.113 HZ :: 7.310 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) FLAG polypeptide(L) 1.S28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.732 HA :: 4.795 HB2 :: 3.670 HB3 :: 3.753 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.L29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.422 HA :: 4.481 HB2 :: 1.535 HB3 :: 1.528 HG :: 1.273 HD11 :: 0.690 HD12 :: 0.690 HD13 :: 0.690 HD21 :: 0.775 HD22 :: 0.775 HD23 :: 0.775 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) FLAG polypeptide(L) 1.C30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.770 HA :: 5.347 HB2 :: 2.872 HB3 :: 3.162 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.C31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.083 HA :: 5.758 HB2 :: 2.811 HB3 :: 3.042 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.R32 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.796 HA :: 4.447 HB2 :: 1.931 HB3 :: 1.924 HG2 :: 1.751 HG3 :: 1.745 HD2 :: 3.185 HD3 :: 3.188 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) ########################################################################### Overall Results: #Consistent: 27 #Clerical: 0 #Suspicious: 1 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 32 Shift Relative Order (SRO) Results: #Consistent: 31 #Suspicious: 1 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 173 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 10 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R1 HH21 = 1.233(A), Expected = 6.72, Std = 0.3200, ChiSquare = 6.6325e-66 1.R1 HH22 = 1.233(A), Expected = 6.72, Std = 0.3300, ChiSquare = 4.4227e-62 1.R7 HE = 5.445(S), Expected = 7.32, Std = 0.5200, ChiSquare = 3.1123e-04 1.R7 HH11 = 4.727(A), Expected = 6.74, Std = 0.3100, ChiSquare = 8.3838e-11 1.R7 HH12 = 4.727(A), Expected = 6.75, Std = 0.3200, ChiSquare = 2.5841e-10 1.R7 HH21 = 1.815(A), Expected = 6.72, Std = 0.3200, ChiSquare = 4.9610e-53 1.R7 HH22 = 1.815(A), Expected = 6.72, Std = 0.3300, ChiSquare = 5.6759e-50 1.R7 SRO Rule Break>> HH11 > HA : 1 1.R7 SRO Rule Break>> HH12 > HA : 1 1.R7 SRO Rule Break>> HH21 > HA : 1 1.R7 SRO Rule Break>> HH22 > HA : 1 1.R7 SRO Rule Break>> HH21 > HB2 : 1 1.R7 SRO Rule Break>> HH22 > HB2 : 1 1.R7 SRO Rule Break>> HH21 > HB3 : 1 1.R7 SRO Rule Break>> HH22 > HB3 : 1 1.R7 SRO Rule Break>> HH21 > HD2 : 1 1.R7 SRO Rule Break>> HH22 > HD2 : 1 1.R7 SRO Rule Break>> HH21 > HD3 : 1 1.R7 SRO Rule Break>> HH22 > HD3 : 1 1.R13 HG2 = 3.167(A), Expected = 1.58, Std = 0.2700, ChiSquare = 4.1581e-09 1.R13 HG3 = 3.177(A), Expected = 1.58, Std = 0.2700, ChiSquare = 3.3225e-09 1.R13 HD2 = 3.890(S), Expected = 3.13, Std = 0.2300, ChiSquare = 9.5198e-04 1.R13 HD3 = 3.895(S), Expected = 3.13, Std = 0.2200, ChiSquare = 5.0654e-04 1.R13 HH12 = 5.411(A), Expected = 6.75, Std = 0.3200, ChiSquare = 2.8595e-05 1.R13 HH22 = 5.406(S), Expected = 6.72, Std = 0.3300, ChiSquare = 6.8390e-05 1.E14 HG2 = 1.591(S), Expected = 2.31, Std = 0.2100, ChiSquare = 6.1750e-04 1.I22 HB = 3.186(A), Expected = 1.80, Std = 0.3100, ChiSquare = 7.7866e-06