Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.N2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.N3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> N 0.92 G 0.07 C Shift Assignments>> C :: 172.41(D) CA :: 52.10(D) CB :: 41.84(D) CG :: 175.11(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 120.42(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> G 0.66 F 0.33 C Shift Assignments>> C :: 173.20(D) CA :: 56.26(D) CB :: 44.42(D) CG :: 137.79(D) CD1 :: 131.25(D) CD2 :: 132.60(D) CE1 :: 130.62(D) CE2 :: 130.62(D) CZ :: 131.78(D) 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 :: 125.95(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> G 0.57 L 0.37 F 0.04 C Shift Assignments>> C :: 171.41(D) CA :: 44.30(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 113.20(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> A 0.81 L 0.18 C Shift Assignments>> C :: 175.18(D) CA :: 50.07(D) CB :: 21.91(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) N Shift Assignments>> N :: 120.41(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> G 0.65 I 0.33 A 0.01 C Shift Assignments>> C :: 172.34(D) CA :: 59.35(D) CB :: 43.92(D) CG1 :: 28.40(D) CG2 :: 17.33(D) CD1 :: 14.91(D) 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 :: 118.22(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> G 0.86 L 0.1 A 0.03 C Shift Assignments>> C :: 174.39(D) CA :: 53.97(D) CB :: 45.22(D) CG :: 29.13(D) CD1 :: 27.33(D) CD2 :: 23.55(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) N Shift Assignments>> N :: 128.53(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 4 #Clerical: 6 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 10 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 30 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 6 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N3 C = 172.41(D), Expected = 175.16, Std = 1.7600, ChiSquare = 1.1817e-01 1.N3 CA = 52.10(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.9299e-01 1.N3 CB = 41.84(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.4016e-02 1.N3 CG = 175.11(D), Expected = 176.61, Std = 1.3300, ChiSquare = 2.5940e-01 1.N3 N = 120.42(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.7040e-01 1.F4 C = 173.20(D), Expected = 175.49, Std = 2.1300, ChiSquare = 2.8232e-01 1.F4 CA = 56.26(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.6604e-01 1.F4 CB = 44.42(D), Expected = 39.95, Std = 2.0400, ChiSquare = 2.8439e-02 1.F4 CG = 137.79(D), Expected = 138.35, Std = 1.1200, ChiSquare = 6.1707e-01 1.F4 CD1 = 131.25(D), Expected = 131.38, Std = 1.3800, ChiSquare = 9.2495e-01 1.F4 CD2 = 132.60(D), Expected = 131.33, Std = 1.4800, ChiSquare = 3.9083e-01 1.F4 CE1 = 130.62(D), Expected = 130.48, Std = 1.2900, ChiSquare = 9.1358e-01 1.F4 CE2 = 130.62(D), Expected = 130.60, Std = 0.9700, ChiSquare = 9.8355e-01 1.F4 CZ = 131.78(D), Expected = 129.11, Std = 1.6800, ChiSquare = 1.1200e-01 1.F4 N = 125.95(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.0826e-01 1.G5 C = 171.41(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.7520e-01 1.G5 CA = 44.30(D), Expected = 45.33, Std = 1.4200, ChiSquare = 4.6824e-01 1.G5 N = 113.20(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.4314e-01 1.A6 C = 175.18(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.2943e-01 1.A6 CA = 50.07(D), Expected = 53.16, Std = 2.0600, ChiSquare = 1.3361e-01 1.A6 CB = 21.91(D), Expected = 18.90, Std = 1.8500, ChiSquare = 1.0373e-01 1.A6 N = 120.41(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.4596e-01 1.I7 C = 172.34(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.4324e-02 1.I7 CA = 59.35(D), Expected = 61.59, Std = 2.7800, ChiSquare = 4.2038e-01 1.I7 CB = 43.92(D), Expected = 38.58, Std = 2.0900, ChiSquare = 1.0618e-02 1.I7 CG1 = 28.40(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.4649e-01 1.I7 CG2 = 17.33(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.8504e-01 1.I7 CD1 = 14.91(D), Expected = 13.41, Std = 1.9100, ChiSquare = 4.3225e-01 1.I7 N = 118.22(D), Expected = 121.60, Std = 4.7200, ChiSquare = 4.7393e-01 1.L8 C = 174.39(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.1704e-01 1.L8 CA = 53.97(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.4715e-01 1.L8 CB = 45.22(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.2546e-01 1.L8 CG = 29.13(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.9026e-02 1.L8 CD1 = 27.33(D), Expected = 24.73, Std = 1.7100, ChiSquare = 1.2839e-01 1.L8 CD2 = 23.55(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.5733e-01 1.L8 N = 128.53(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.0754e-01