Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D4P14 Overall Status: Residue type D4P not supported. 1.6NA1 Overall Status: Residue type 6NA not supported. 1.D4P7 Overall Status: Residue type D4P not supported. 1.D4P18 Overall Status: Residue type D4P not supported. 1.D4P12 Overall Status: Residue type D4P not supported. 1.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.51 F 0.33 D 0.11 L 0.03 C Shift Assignments>> CB :: 38.868 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.972(D) HA :: 4.540(D) HB2 :: 2.476(D) HB3 :: 2.341(D) HD21 :: 7.174(D) HD22 :: 6.533(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.DPP3 Overall Status: Residue type DPP not supported. 1.DGH4 Overall Status: Residue type DGH not supported. 1.ORD5 Overall Status: Residue type ORD not supported. 1.DTH6 Overall Status: Residue type DTH not supported. 1.DGH8 Overall Status: Residue type DGH not supported. 1.T9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 64.340 CB :: 68.437 CG2 :: 21.436 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 :: 8.407(D) HA :: 3.643(D) HB :: 3.827(D) HG21 :: 0.919(D) HG22 :: 0.919(D) HG23 :: 0.919(D) 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) 1.F10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CB :: 38.239 CG :: 138.795 CD1 :: 131.112 CD2 :: 131.112 CE1 :: 131.044 CE2 :: 131.044 CZ :: 129.504 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) H Shift Assignments>> H :: 7.617(D) HA :: 4.419(D) HB2 :: 2.837(D) HB3 :: 2.472(D) HD1 :: 7.063(D) HD2 :: 7.063(D) HE1 :: 7.258(D) HE2 :: 7.258(D) HZ :: 7.210(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.ORD11 Overall Status: Residue type ORD not supported. 1.DTH13 Overall Status: Residue type DTH not supported. 1.G15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.72 L 0.18 R 0.05 F 0.02 D 0.01 C Shift Assignments>> CA :: 44.841 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.155(D) HA2 :: 3.930(D) HA3 :: 3.705(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.L16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.95 A 0.02 R 0.01 C Shift Assignments>> CA :: 55.030 CB :: 41.637 CG :: 26.654 CD1 :: 24.620 CD2 :: 23.549 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 :: 8.279(D) HA :: 4.276(D) HB2 :: 1.549(D) HB3 :: 1.549(D) HG :: 1.527 HD11 :: 0.881(D) HD12 :: 0.881(D) HD13 :: 0.881(D) HD21 :: 0.824(D) HD22 :: 0.824(D) HD23 :: 0.824(D) 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) 1.DAL17 Overall Status: Residue type DAL not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 5 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 5 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 5 #Suspicious: 0 C Shift Results: #Consistent: 17 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 34 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N2 H = 7.972(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.5913e-01 1.N2 HA = 4.540(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.1802e-01 1.N2 HB2 = 2.476(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.8129e-01 1.N2 HB3 = 2.341(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.1520e-01 1.N2 HD21 = 7.174(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.1387e-01 1.N2 HD22 = 6.533(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.1543e-01 1.T9 H = 8.407(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.8766e-01 1.T9 HA = 3.643(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.8740e-02 1.T9 HB = 3.827(D), Expected = 4.17, Std = 0.3300, ChiSquare = 2.9862e-01 1.T9 HG21 = 0.919(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.3662e-01 1.T9 HG22 = 0.919(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.3662e-01 1.T9 HG23 = 0.919(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.3662e-01 1.F10 H = 7.617(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.0210e-01 1.F10 HA = 4.419(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.1125e-01 1.F10 HB2 = 2.837(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.5955e-01 1.F10 HB3 = 2.472(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.5221e-01 1.F10 HD1 = 7.063(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.9228e-01 1.F10 HD2 = 7.063(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.9228e-01 1.F10 HE1 = 7.258(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.6584e-01 1.F10 HE2 = 7.258(D), Expected = 7.08, Std = 0.3200, ChiSquare = 5.7804e-01 1.F10 HZ = 7.210(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.1707e-01 1.G15 H = 8.155(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.8775e-01 1.G15 HA2 = 3.930(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.1391e-01 1.G15 HA3 = 3.705(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.9817e-01 1.L16 H = 8.279(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3991e-01 1.L16 HA = 4.276(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.2541e-01 1.L16 HB2 = 1.549(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.5761e-01 1.L16 HB3 = 1.549(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.3580e-01 1.L16 HD11 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L16 HD12 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L16 HD13 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L16 HD21 = 0.824(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4583e-01 1.L16 HD22 = 0.824(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4583e-01 1.L16 HD23 = 0.824(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4583e-01