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 0.54 C 0.45 C Shift Assignments>> C :: 177.09 CA :: 59.36 CB :: 28.97 CD1 :: 125.82 CE3 :: 120.33 CZ2 :: 113.70 CZ3 :: 120.65 CH2 :: 123.72 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 :: 8.19 HA :: 4.47 HB2 :: 3.24 HB3 :: 3.27 HD1 :: 7.24 HE1 :: 10.41 HE3 :: 7.49 HZ2 :: 7.32 HZ3 :: 6.98 HH2 :: 7.08 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 :: 125.94 NE1 :: 127.66 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 177.54 CA :: 63.35 CB :: 37.56 CG1 :: 28.28 CG2 :: 17.03 CD1 :: 12.37 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 :: 7.92 HA :: 3.69 HB :: 1.67 HG12 :: 0.92 HG13 :: 1.23 HG21 :: 0.81 HG22 :: 0.81 HG23 :: 0.81 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 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 :: 117.34 Ave N Shift Values>> N :: 121.46(4.28) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 Q 0.29 E 0.03 C Shift Assignments>> C :: 176.11 CA :: 60.30 CB :: 27.91 CG :: 34.42 CD :: 178.80 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 :: 8.20 HA :: 3.91 HB2 :: 2.22 HB3 :: 1.98 HG2 :: 2.30 HG3 :: 2.48 HE21 :: 7.58 HE22 :: 6.87 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) N Shift Assignments>> N :: 121.92 NE2 :: 107.21 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.DIV5 Overall Status: Residue type DIV not supported. 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.24 CA :: 63.82 CB :: 37.91 CG1 :: 28.45 CG2 :: 17.38 CD1 :: 12.47 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 :: 7.82 HA :: 3.83 HB :: 1.87 HG12 :: 1.32 HG13 :: 1.58 HG21 :: 0.90 HG22 :: 0.90 HG23 :: 0.90 HD11 :: 0.85 HD12 :: 0.85 HD13 :: 0.85 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 :: 112.85 Ave N Shift Values>> N :: 121.46(4.28) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 174.99 CA :: 67.76 CB :: 68.62 CG2 :: 21.09 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.81 HA :: 3.77 HB :: 4.25 HG1 :: 5.16 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.22 Ave N Shift Values>> N :: 115.42(4.75) 1.AIB8 Overall Status: Residue type AIB not supported. 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.36 A 0.04 C Shift Assignments>> C :: 176.79 CA :: 55.85 CB :: 43.15 CG :: 26.97 CD1 :: 22.59 CD2 :: 24.70 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 :: 7.44 HA :: 4.22 HB2 :: 1.81 HB3 :: 1.59 HG :: 1.87 HD11 :: 0.86 HD12 :: 0.86 HD13 :: 0.86 HD21 :: 0.89 HD22 :: 0.89 HD23 :: 0.89 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) N Shift Assignments>> N :: 112.58 Ave N Shift Values>> N :: 121.86(3.9) 1.AIB10 Overall Status: Residue type AIB not supported. 1.HYP11 Overall Status: Residue type HYP not supported. 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.53 C 0.41 E 0.04 C Shift Assignments>> C :: 175.10 CA :: 55.66 CB :: 29.13 CG :: 34.07 CD :: 178.59 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 :: 8.27 HA :: 4.35 HB2 :: 2.10 HB3 :: 2.36 HG2 :: 2.34 HE21 :: 7.48 HE22 :: 6.71 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) N Shift Assignments>> N :: 110.98 NE2 :: 106.59 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.AIB13 Overall Status: Residue type AIB not supported. 1.HYP14 Overall Status: Residue type HYP not supported. 1.AIB15 Overall Status: Residue type AIB not supported. 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 175.59 CA :: 65.26 CB :: 31.10 CG :: 27.66 CD :: 51.05 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 :: 4.31 HB2 :: 1.26 HB3 :: 2.01 HG2 :: 1.69 HD2 :: 3.84 HD3 :: 3.71 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.PHL17 Overall Status: Residue type PHL 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: 45 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 71 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 10 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0