Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> CA :: 57.8 CB :: 29.4 CD1 :: 126.9 CE3 :: 120.9 CZ2 :: 114.4 CZ3 :: 121.9 CH2 :: 124.5 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.31 HA :: 4.46 HB2 :: 3.13 HB3 :: 3.13 HD1 :: 7.09 HE1 :: 10.06 HE3 :: 7.54 HZ2 :: 7.44 HZ3 :: 7.11 HH2 :: 7.22 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) N Shift Assignments>> N :: 127.4 NE1 :: 129.0 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 C 0.41 C Shift Assignments>> CA :: 55.6 CB :: 33.4 CG :: 24.3 CD :: 28.9 CE :: 41.7 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.97 HA :: 4.06 HB2 :: 1.44 HB3 :: 1.37 HG2 :: 1.02 HG3 :: 1.02 HD2 :: 1.47 HD3 :: 1.47 HE2 :: 2.73 HE3 :: 2.73 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) N Shift Assignments>> N :: 123.4 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.6 C 0.39 C Shift Assignments>> CA :: 55.6 CB :: 29.5 CD1 :: 127.0 CE3 :: 120.9 CZ2 :: 114.1 CZ3 :: 121.9 CH2 :: 124.5 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.87 HA :: 4.30 HB2 :: 3.06 HB3 :: 3.06 HD1 :: 7.19 HE1 :: 10.25 HE3 :: 7.54 HZ2 :: 7.44 HZ3 :: 7.11 HH2 :: 7.22 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) N Shift Assignments>> N :: 121.5 NE1 :: 129.6 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.W5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.67 C 0.32 C Shift Assignments>> CA :: 54.4 CB :: 29.0 CD1 :: 127.3 CE3 :: 120.7 CZ2 :: 114.5 CZ3 :: 121.1 CH2 :: 124.6 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.47 HA :: 4.66 HB2 :: 3.14 HB3 :: 2.97 HD1 :: 7.08 HE1 :: 10.22 HE3 :: 7.47 HZ2 :: 7.41 HZ3 :: 7.06 HH2 :: 7.18 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) N Shift Assignments>> N :: 124.6 NE1 :: 124.6 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> CA :: 63.4 CB :: 31.8 CG :: 27.2 CD :: 50.5 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 :: 4.07 HB2 :: 2.20 HB3 :: 1.85 HG2 :: 1.91 HG3 :: 1.91 HD2 :: 3.46 HD3 :: 3.46 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 F 0.03 D 0.02 C Shift Assignments>> CA :: 44.7 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.63 HA2 :: 3.72 HA3 :: 3.59 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.6 Ave N Shift Values>> N :: 109.67(3.87) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> CA :: 61.6 CB :: 38.3 CG1 :: 27.2 CG2 :: 16.8 CD1 :: 13.0 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.74 HA :: 3.90 HB :: 1.47 HG12 :: 1.13 HG13 :: 0.94 HG21 :: 0.60 HG22 :: 0.60 HG23 :: 0.60 HD11 :: 0.66 HD12 :: 0.66 HD13 :: 0.66 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) N Shift Assignments>> N :: 119.7 Ave N Shift Values>> N :: 121.46(4.28) 1.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> CA :: 57.3 CB :: 39.3 CD1 :: 131.7 CD2 :: 131.7 CE1 :: 131.4 CE2 :: 131.4 CZ :: 129.8 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 :: 8.31 HA :: 4.60 HB2 :: 3.19 HB3 :: 2.94 HD1 :: 7.24 HD2 :: 7.24 HE1 :: 7.32 HE2 :: 7.32 HZ :: 7.27 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) N Shift Assignments>> N :: 123.4 Ave N Shift Values>> N :: 120.45(4.18) 1.AMD10 Overall Status: Residue type AMD not supported. ########################################################################### Overall Results: #Consistent: 8 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 8 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 8 #Suspicious: 0 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 70 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 10 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0