Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.G2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.96 C 0.03 C Shift Assignments>> C :: 174.964(D) CA :: 45.303(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.953(D) HA3 :: 3.953(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.93 C 0.04 D 0.01 C Shift Assignments>> C :: 173.685(D) CA :: 44.916(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.960(D) HA3 :: 3.960(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.83 C 0.09 D 0.07 C Shift Assignments>> C :: 173.145(D) CA :: 51.156(D) CB :: 37.966(D) CG :: 177.012(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> HA :: 5.004(D) HB2 :: 2.940(D) HB3 :: 2.759(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.P5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 177.529(D) CA :: 63.886(D) CB :: 32.035(D) CG :: 27.421(D) CD :: 50.714(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.431(D) HB2 :: 2.290(D) HB3 :: 2.000(D) HG2 :: 2.070(D) HG3 :: 2.022(D) HD2 :: 3.773(D) HD3 :: 3.740(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.95 C 0.03 C Shift Assignments>> C :: 174.593(D) CA :: 45.255(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.998(D) HA3 :: 3.998(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.92 C 0.05 D 0.01 C Shift Assignments>> C :: 176.724(D) CA :: 44.823(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.935(D) HA3 :: 3.935(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.NH28 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 6 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 6 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 17 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 18 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G2 C = 174.964(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.6062e-01 1.G2 CA = 45.303(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.7202e-01 1.G2 HA2 = 3.953(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.6335e-01 1.G2 HA3 = 3.953(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.8610e-01 1.G3 C = 173.685(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2161e-01 1.G3 CA = 44.916(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.4603e-01 1.G3 HA2 = 3.960(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.7844e-01 1.G3 HA3 = 3.960(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.7118e-01 1.D4 C = 173.145(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.2886e-02 1.D4 CA = 51.156(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.1704e-02 1.D4 CB = 37.966(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.2056e-02 1.D4 CG = 177.012(D), Expected = 179.17, Std = 1.7900, ChiSquare = 2.2798e-01 1.D4 HA = 5.004(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.9575e-01 1.D4 HB2 = 2.940(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.9747e-01 1.D4 HB3 = 2.759(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.2366e-01 1.P5 C = 177.529(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.0593e-01 1.P5 CA = 63.886(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.1452e-01 1.P5 CB = 32.035(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.7542e-01 1.P5 CG = 27.421(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.1788e-01 1.P5 CD = 50.714(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.9064e-01 1.P5 HA = 4.431(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.2516e-01 1.P5 HB2 = 2.290(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.4851e-01 1.P5 HB3 = 2.000(D), Expected = 2.00, Std = 0.3600, ChiSquare = 1.0000e+00 1.P5 HG2 = 2.070(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.5155e-01 1.P5 HG3 = 2.022(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.1161e-01 1.P5 HD2 = 3.773(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.2527e-01 1.P5 HD3 = 3.740(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.3888e-01 1.G6 C = 174.593(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.0055e-01 1.G6 CA = 45.255(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4348e-01 1.G6 HA2 = 3.998(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3968e-01 1.G6 HA3 = 3.998(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9111e-01 1.G7 C = 176.724(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.2899e-01 1.G7 CA = 44.823(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.9411e-01 1.G7 HA2 = 3.935(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2464e-01 1.G7 HA3 = 3.935(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.2464e-01