Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.A2 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.15(D) HA :: 4.21(D) HB1 :: 1.37(D) HB2 :: 1.37(D) HB3 :: 1.37(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.R3 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.19(D) HA :: 4.14(D) HB2 :: 1.70(D) HB3 :: 1.70(D) HG2 :: 1.56(D) HG3 :: 1.56(D) HD2 :: 3.15(D) HD3 :: 3.15(D) HE :: 7.15(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.H4 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.10(D) HA :: 4.55(D) HB2 :: 3.14(D) HB3 :: 3.14(D) HD1 :: 6.96 HD2 :: 7.03(D) HE1 :: 8.42(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.Y5 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.95(D) HA :: 4.49(D) HB2 :: 3.12(D) HB3 :: 2.91(D) HD1 :: 7.10(D) HD2 :: 7.10(D) HE1 :: 6.79(D) HE2 :: 6.79(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.K6 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 8.26(D) HA :: 4.04(D) HB2 :: 1.99(D) HB3 :: 1.71(D) HG2 :: 1.44(D) HG3 :: 1.34(D) HD2 :: 1.55(D) HD3 :: 1.48(D) HE2 :: 3.40(D) HE3 :: 2.98(D) HZ1 :: 7.49(U) HZ2 :: 7.49(U) HZ3 :: 7.49(U) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.N7 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.92(D) HA :: 4.48(D) HB2 :: 2.97(D) HB3 :: 2.97(D) HD21 :: 7.61(D) HD22 :: 6.70(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.L8 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.04(D) HA :: 4.07(D) HB2 :: 1.75(D) HB3 :: 1.75(D) HG :: 1.65(D) HD11 :: 0.91(D) HD12 :: 0.91(D) HD13 :: 0.91(D) HD21 :: 0.88(D) HD22 :: 0.88(D) HD23 :: 0.88(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.L9 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.97(D) HA :: 4.12(D) HB2 :: 1.75(D) HB3 :: 1.75(D) HG :: 1.59(D) HD11 :: 0.87(D) HD12 :: 0.87(D) HD13 :: 0.87(D) HD21 :: 0.55(D) HD22 :: 0.55(D) HD23 :: 0.55(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.E10 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.95(D) HA :: 4.07(D) HB2 :: 2.21(D) HB3 :: 2.21(D) HG2 :: 2.48(D) HG3 :: 2.48(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.R11 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.84(D) HA :: 3.85(D) HB2 :: 1.93(D) HB3 :: 1.76(D) HG2 :: 1.61(D) HG3 :: 1.61(D) HD2 :: 3.12(D) HD3 :: 3.12(D) HE :: 7.23(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.Q12 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.08(D) HA :: 4.12(D) HB2 :: 2.12(D) HB3 :: 2.12(D) HG2 :: 2.42(D) HG3 :: 2.37(D) HE21 :: 7.48(D) HE22 :: 6.71(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.R13 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.96(D) HA :: 4.12(D) HB2 :: 1.69(D) HB3 :: 1.60(D) HG2 :: 1.38(D) HG3 :: 1.38(D) HD2 :: 3.04(D) HD3 :: 3.04(D) HE :: 7.08(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.Y14 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.91(D) HA :: 4.61(D) HB2 :: 3.22(D) HB3 :: 2.90(D) HD1 :: 7.20(D) HD2 :: 7.20(D) HE1 :: 6.82(D) HE2 :: 6.82(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 13 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 13 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 106 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A2 H = 8.15(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3359e-01 1.A2 HA = 4.21(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0953e-01 1.A2 HB1 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A2 HB2 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A2 HB3 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.R3 H = 8.19(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.3467e-01 1.R3 HA = 4.14(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.2797e-01 1.R3 HB2 = 1.70(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.3888e-01 1.R3 HB3 = 1.70(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.3032e-01 1.R3 HG2 = 1.56(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.7046e-01 1.R3 HG3 = 1.56(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.4502e-01 1.R3 HD2 = 3.15(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.0052e-01 1.R3 HD3 = 3.15(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.4750e-01 1.R3 HE = 7.15(D), Expected = 7.40, Std = 0.6300, ChiSquare = 6.9150e-01 1.H4 H = 8.10(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.3688e-01 1.H4 HA = 4.55(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.8903e-01 1.H4 HB2 = 3.14(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.1153e-01 1.H4 HB3 = 3.14(D), Expected = 3.04, Std = 0.3800, ChiSquare = 7.9243e-01 1.H4 HD2 = 7.03(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.4438e-01 1.H4 HE1 = 8.42(D), Expected = 7.95, Std = 0.4800, ChiSquare = 3.2750e-01 1.Y5 H = 7.95(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.1226e-01 1.Y5 HA = 4.49(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.0259e-01 1.Y5 HB2 = 3.12(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.7033e-01 1.Y5 HB3 = 2.91(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.5756e-01 1.Y5 HD1 = 7.10(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.7094e-01 1.Y5 HD2 = 7.10(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.7094e-01 1.Y5 HE1 = 6.79(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.9557e-01 1.Y5 HE2 = 6.79(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.2797e-01 1.K6 H = 8.26(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.0712e-01 1.K6 HA = 4.04(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0116e-01 1.K6 HB2 = 1.99(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.0091e-01 1.K6 HB3 = 1.71(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.1153e-01 1.K6 HG2 = 1.44(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K6 HG3 = 1.34(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.7151e-01 1.K6 HD2 = 1.55(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.8506e-01 1.K6 HD3 = 1.48(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.8544e-01 1.K6 HE2 = 3.40(D), Expected = 2.92, Std = 0.1900, ChiSquare = 1.1527e-02 1.K6 HE3 = 2.98(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.2634e-01 1.K6 HZ1 = 7.49(U) 1.K6 HZ2 = 7.49(U) 1.K6 HZ3 = 7.49(U) 1.N7 H = 7.92(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.0499e-01 1.N7 HA = 4.48(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.9765e-01 1.N7 HB2 = 2.97(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.0576e-01 1.N7 HB3 = 2.97(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.0499e-01 1.N7 HD21 = 7.61(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.8805e-01 1.N7 HD22 = 6.70(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.6921e-01 1.L8 H = 8.04(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.7005e-01 1.L8 HA = 4.07(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.9478e-01 1.L8 HB2 = 1.75(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.8051e-01 1.L8 HB3 = 1.75(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.2290e-01 1.L8 HG = 1.65(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.7139e-01 1.L8 HD11 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L8 HD12 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L8 HD13 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L8 HD21 = 0.88(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 1.L8 HD22 = 0.88(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 1.L8 HD23 = 0.88(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 1.L9 H = 7.97(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8916e-01 1.L9 HA = 4.12(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7045e-01 1.L9 HB2 = 1.75(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.8051e-01 1.L9 HB3 = 1.75(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.2290e-01 1.L9 HG = 1.59(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.0845e-01 1.L9 HD11 = 0.87(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6823e-01 1.L9 HD12 = 0.87(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6823e-01 1.L9 HD13 = 0.87(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6823e-01 1.L9 HD21 = 0.55(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3480e-01 1.L9 HD22 = 0.55(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3480e-01 1.L9 HD23 = 0.55(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3480e-01 1.E10 H = 7.95(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.1953e-01 1.E10 HA = 4.07(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.6064e-01 1.E10 HB2 = 2.21(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.6559e-01 1.E10 HB3 = 2.21(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.3881e-01 1.E10 HG2 = 2.48(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.1731e-01 1.E10 HG3 = 2.48(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.9581e-01 1.R11 H = 7.84(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.1199e-01 1.R11 HA = 3.85(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.2795e-01 1.R11 HB2 = 1.93(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.0410e-01 1.R11 HB3 = 1.76(D), Expected = 1.76, Std = 0.2800, ChiSquare = 1.0000e+00 1.R11 HG2 = 1.61(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.8223e-01 1.R11 HG3 = 1.61(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.0926e-01 1.R11 HD2 = 3.12(D), Expected = 3.12, Std = 0.2400, ChiSquare = 1.0000e+00 1.R11 HD3 = 3.12(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.3868e-01 1.R11 HE = 7.23(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.8728e-01 1.Q12 H = 8.08(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.1243e-01 1.Q12 HA = 4.12(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3317e-01 1.Q12 HB2 = 2.12(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.7948e-01 1.Q12 HB3 = 2.12(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.2098e-01 1.Q12 HG2 = 2.42(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.1111e-01 1.Q12 HG3 = 2.37(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.8265e-01 1.Q12 HE21 = 7.48(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.9380e-01 1.Q12 HE22 = 6.71(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.8109e-01 1.R13 H = 7.96(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.4622e-01 1.R13 HA = 4.12(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.9557e-01 1.R13 HB2 = 1.69(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.1111e-01 1.R13 HB3 = 1.60(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.6771e-01 1.R13 HG2 = 1.38(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.8162e-01 1.R13 HG3 = 1.38(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.8114e-01 1.R13 HD2 = 3.04(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.3888e-01 1.R13 HD3 = 3.04(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.1749e-01 1.R13 HE = 7.08(D), Expected = 7.40, Std = 0.6300, ChiSquare = 6.1150e-01 1.Y14 H = 7.91(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.7436e-01 1.Y14 HA = 4.61(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.7151e-01 1.Y14 HB2 = 3.22(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.0212e-01 1.Y14 HB3 = 2.90(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.7773e-01 1.Y14 HD1 = 7.20(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.6812e-01 1.Y14 HD2 = 7.20(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.6812e-01 1.Y14 HE1 = 6.82(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.0185e-01 1.Y14 HE2 = 6.82(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.3246e-01