Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CB :: 39.9 CG :: 139.4 CD1 :: 132.1 CD2 :: 132.1 CE1 :: 130.8 CE2 :: 130.8 CZ :: 129.1 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 :: 8.86 HA :: 4.20 HB2 :: 3.20 HB3 :: 3.01 HD1 :: 7.23 HD2 :: 7.23 HE1 :: 7.20 HE2 :: 7.20 HZ :: 7.12 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.AIB3 Overall Status: Residue type AIB not supported. 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.22 V 0.21 T 0.18 S 0.16 I 0.14 C 0.03 F 0.01 C Shift Assignments>> CB :: 63.1 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.51 HA :: 4.04 HB2 :: 3.84 HB3 :: 3.84 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.AIB5 Overall Status: Residue type AIB not supported. 1.DIV6 Overall Status: Residue type DIV not supported. 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.52 C 0.46 C Shift Assignments>> CA :: 58.1 CB :: 41.8 CG :: 27.4 CD1 :: 23.9 CD2 :: 25.2 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 :: 7.61 HA :: 4.00 HB2 :: 1.89 HB3 :: 1.67 HG :: 1.90 HD11 :: 0.89 HD12 :: 0.89 HD13 :: 0.89 HD21 :: 0.95 HD22 :: 0.95 HD23 :: 0.95 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.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.84 E 0.15 C Shift Assignments>> CB :: 28.7 CG :: 34.4 CD :: 179.7 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.93 HA :: 4.11 HB2 :: 2.12 HB3 :: 2.17 HG2 :: 2.36 HG3 :: 2.51 HE21 :: 6.70 HE22 :: 7.35 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.G9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.17 HA2 :: 3.83 HA3 :: 3.58 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.AIB10 Overall Status: Residue type AIB not supported. 1.AIB11 Overall Status: Residue type AIB not supported. 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.93 C 0.03 L 0.01 I 0.01 C Shift Assignments>> C :: 178.7 CA :: 54.1 CB :: 19.1 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.64 HA :: 4.14 HB1 :: 1.53 HB2 :: 1.53 HB3 :: 1.53 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 C 0.02 L 0.01 C Shift Assignments>> C :: 176.3 CA :: 52.3 CB :: 19.7 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.94 HA :: 4.34 HB1 :: 1.43 HB2 :: 1.43 HB3 :: 1.43 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.AIB14 Overall Status: Residue type AIB not supported. 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.52 P 0.41 Q 0.06 C Shift Assignments>> CB :: 31.2 CG :: 28.7 CD :: 52.1 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 :: 4.25 HB2 :: 2.39 HB3 :: 1.73 HG2 :: 2.10 HG3 :: 1.95 HD2 :: 3.82 HD3 :: 3.47 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.AIB16 Overall Status: Residue type AIB not supported. 1.AIB17 Overall Status: Residue type AIB not supported. 1.AIB18 Overall Status: Residue type AIB not supported. 1.Q19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.84 E 0.15 C Shift Assignments>> CB :: 29.2 CG :: 34.3 CD :: 179.7 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.89 HA :: 4.18 HB2 :: 2.23 HB3 :: 2.01 HG2 :: 2.33 HG3 :: 2.33 HE21 :: 6.71 HE22 :: 7.30 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.TPL20 Overall Status: Residue type TPL not supported. ########################################################################### Overall Results: #Consistent: 9 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 8 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 9 #Suspicious: 0 C Shift Results: #Consistent: 28 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 60 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0