Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 3.9900 HB2 :: 1.9200 HB3 :: 1.9200 HG2 :: 1.4600 HG3 :: 1.4600 HD2 :: 1.7200 HD3 :: 1.7200 HE2 :: 2.9600 HE3 :: 2.9100 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.I2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.7210 HA :: 4.0710 HB :: 1.8600 HG12 :: 1.4600 HG13 :: 1.1500 HG21 :: 0.7680 HG22 :: 0.7680 HG23 :: 0.7680 HD11 :: 0.7680 HD12 :: 0.7680 HD13 :: 0.7680 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.F3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.7200 HA :: 4.4200 HB2 :: 3.2000 HB3 :: 3.2000 HD1 :: 7.2100 HD2 :: 7.2100 HE1 :: 7.2800 HE2 :: 7.2800 HZ :: 7.1500 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.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.5100 HA2 :: 3.9300 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.0100 HA :: 4.4100 HB1 :: 1.4900 HB2 :: 1.4900 HB3 :: 1.4900 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.0300 HA :: 4.1000 HB :: 1.9400 HG12 :: 1.3200 HG21 :: 0.8700 HG22 :: 0.8700 HG23 :: 0.8700 HD11 :: 0.0000 HD12 :: 0.0000 HD13 :: 0.0000 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.W7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.3700 HA :: 4.6500 HB2 :: 3.2900 HD1 :: 7.2700 HE1 :: 10.6500 HE3 :: 7.3900 HZ2 :: 7.4400 HZ3 :: 6.8900 HH2 :: 7.0400 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) 1.P8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.1100 HB2 :: 2.2600 HG2 :: 2.0000 HD2 :: 3.5500 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.L9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.0700 HA :: 4.1800 HB2 :: 1.9600 HG :: 1.5700 HD11 :: 0.9700 HD12 :: 0.9700 HD13 :: 0.9700 HD21 :: 0.9300 HD22 :: 0.9300 HD23 :: 0.9300 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.A10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.3200 HA :: 3.9600 HB1 :: 1.4100 HB2 :: 1.4100 HB3 :: 1.4100 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.4200 HA :: 3.8500 HB2 :: 1.4500 HB3 :: 1.2200 HG :: 1.3600 HD11 :: 0.8200 HD12 :: 0.8200 HD13 :: 0.8200 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.G12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.9000 HA2 :: 3.8900 HA3 :: 3.7400 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.8600 HA :: 4.2800 HB1 :: 1.5200 HB2 :: 1.5200 HB3 :: 1.5200 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.2800 HA :: 4.0500 HB2 :: 1.8600 HG :: 1.6900 HD11 :: 0.8900 HD12 :: 0.8900 HD13 :: 0.8900 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.K15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.3800 HA :: 3.8300 HB2 :: 1.9300 HB3 :: 1.7000 HG2 :: 1.4600 HD2 :: 1.6900 HE2 :: 2.8900 HE3 :: 2.8900 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.N16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.7600 HA :: 4.4900 HB2 :: 2.9000 HB3 :: 2.8400 HD21 :: 7.8200 HD22 :: 6.9000 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.L17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.9800 HA :: 4.1700 HB2 :: 1.8000 HG :: 1.3500 HD11 :: 0.9600 HD12 :: 0.9600 HD13 :: 0.9600 HD21 :: 0.9200 HD22 :: 0.9200 HD23 :: 0.9200 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.I18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.8100 HA :: 3.9000 HB :: 1.9700 HG12 :: 1.2700 HG21 :: 0.9600 HG22 :: 0.9600 HG23 :: 0.9600 HD11 :: 0.8600 HD12 :: 0.8600 HD13 :: 0.8600 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.K19 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.7700 HA :: 4.1200 HB2 :: 1.9000 HB3 :: 1.7200 HG2 :: 1.4900 HD2 :: 1.5900 HE2 :: 2.9900 HE3 :: 2.9900 HZ1 :: 7.2200(U) HZ2 :: 7.2200(U) HZ3 :: 7.2200(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.NH220 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 18 #Clerical: 1 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 19 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 139 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K19 HZ1 = 7.2200(U) 1.K19 HZ2 = 7.2200(U) 1.K19 HZ3 = 7.2200(U)