Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.AYA1 Overall Status: Residue type AYA not supported. 1.DHAX2 Overall Status: Residue type DHAX not supported. 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.90 CA :: 61.60 CB :: 38.50 CG2 :: 17.60 CD1 :: 12.80 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 :: 8.08 HA :: 4.18 HB :: 1.89 HG12 :: 1.18 HG13 :: 1.18 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 :: 119.40 Ave N Shift Values>> N :: 121.46(4.28) 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.20 CA :: 60.90 CB :: 38.30 CG1 :: 27.40 CG2 :: 17.50 CD1 :: 12.60 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 :: 8.17 HA :: 4.22 HB :: 1.85 HG12 :: 1.16 HG13 :: 1.47 HG21 :: 0.83 HG22 :: 0.83 HG23 :: 0.83 HD11 :: 0.81 HD12 :: 0.81 HD13 :: 0.81 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 :: 124.38 Ave N Shift Values>> N :: 121.46(4.28) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 C Shift Assignments>> C :: 176.30 CA :: 56.60 CB :: 33.20 CG :: 24.90 CD :: 29.00 CE :: 41.90 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 :: 8.47 HA :: 4.41 HB2 :: 1.90 HB3 :: 1.82 HG2 :: 1.50 HG3 :: 1.42 HD2 :: 1.68 HD3 :: 1.68 HE2 :: 2.98 HE3 :: 2.98 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 :: 125.45 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.DHBX6 Overall Status: Residue type DHBX not supported. 1.DHBX7 Overall Status: Residue type DHBX not supported. 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 61.60 CB :: 38.40 CG1 :: 27.50 CG2 :: 17.60 CD1 :: 12.80 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 :: 7.76 HA :: 4.18 HB :: 1.90 HG12 :: 1.48 HG13 :: 1.19 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 :: 118.17 Ave N Shift Values>> N :: 121.46(4.28) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 C Shift Assignments>> C :: 176.20 CA :: 56.30 CB :: 32.80 CG :: 25.00 CD :: 28.90 CE :: 41.90 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 :: 8.27 HA :: 4.30 HB2 :: 1.78 HB3 :: 1.78 HG2 :: 1.45 HG3 :: 1.38 HD2 :: 1.63 HD3 :: 1.63 HE2 :: 2.98 HE3 :: 2.98 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 :: 123.46 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 63.00 CB :: 32.50 CG1 :: 21.20 CG2 :: 21.20 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.98 HA :: 4.05 HB :: 2.09 HG11 :: 0.94 HG12 :: 0.94 HG13 :: 0.94 HG21 :: 0.94 HG22 :: 0.94 HG23 :: 0.94 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.78 Ave N Shift Values>> N :: 121.14(4.54) 1.ALAS11 Overall Status: Residue type ALAS not supported. 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 G 0.01 C Shift Assignments>> C :: 176.30 CA :: 56.80 CB :: 31.50 CG :: 25.00 CD :: 28.90 CE :: 41.90 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 :: 8.39 HA :: 4.18 HB2 :: 1.88 HB3 :: 1.88 HG2 :: 1.44 HG3 :: 1.34 HD2 :: 1.65 HD3 :: 1.65 HE2 :: 2.99 HE3 :: 2.99 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 :: 121.18 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 I 0.01 L 0.01 C Shift Assignments>> C :: 178.00 CA :: 54.50 CB :: 19.10 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.98 HA :: 4.26 HB1 :: 1.49 HB2 :: 1.49 HB3 :: 1.49 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.82 Ave N Shift Values>> N :: 123.23(3.54) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.90 CA :: 63.00 CB :: 31.90 CG1 :: 21.20 CG2 :: 21.20 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.97 HA :: 4.06 HB :: 2.22 HG11 :: 0.95 HG12 :: 0.95 HG13 :: 0.95 HG21 :: 0.95 HG22 :: 0.95 HG23 :: 0.95 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 115.44 Ave N Shift Values>> N :: 121.14(4.54) 1.ALAS15 Overall Status: Residue type ALAS not supported. 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 C Shift Assignments>> CA :: 57.20 CB :: 32.50 CG :: 25.00 CE :: 41.90 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 :: 7.94 HA :: 4.26 HB2 :: 1.82 HB3 :: 1.82 HG2 :: 1.46 HG3 :: 1.37 HD2 :: 1.68 HD3 :: 1.68 HE2 :: 2.97 HE3 :: 2.97 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 :: 121.75 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.ABUX17 Overall Status: Residue type ABUX not supported. 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 A 0.01 C Shift Assignments>> CA :: 55.60 CB :: 40.60 CG :: 27.30 CD1 :: 24.00 CD2 :: 25.00 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>> HA :: 4.63 HB2 :: 1.83 HB3 :: 1.59 HG :: 1.50 HD11 :: 0.97 HD12 :: 0.97 HD13 :: 0.97 HD21 :: 0.91 HD22 :: 0.91 HD23 :: 0.91 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 :: 127.30 Ave N Shift Values>> N :: 121.86(3.9) 1.ABUX19 Overall Status: Residue type ABUX not supported. 1.ALAS20 Overall Status: Residue type ALAS not supported. 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.20 CA :: 60.80 CB :: 37.80 CG1 :: 26.90 CG2 :: 17.90 CD1 :: 13.50 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 :: 8.32 HA :: 4.40 HB :: 2.00 HG12 :: 1.33 HG13 :: 1.08 HG21 :: 0.89 HG22 :: 0.89 HG23 :: 0.89 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 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 :: 117.07 Ave N Shift Values>> N :: 121.46(4.28) 1.ALAS22 Overall Status: Residue type ALAS not supported. 1.ABUX23 Overall Status: Residue type ABUX not supported. 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> CA :: 46.30 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.66 HA2 :: 4.16 HA3 :: 3.64 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.18 Ave N Shift Values>> N :: 109.67(3.87) 1.ALAS25 Overall Status: Residue type ALAS not supported. 1.ALAS26 Overall Status: Residue type ALAS not supported. 1.DHAX27 Overall Status: Residue type DHAX not supported. 1.N28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.84 D 0.15 C Shift Assignments>> CA :: 53.40 CB :: 37.40 CG :: 177.90 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.84 HA :: 4.69 HB2 :: 2.95 HB3 :: 2.72 HD21 :: 7.60 HD22 :: 6.89 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) N Shift Assignments>> N :: 117.18 ND2 :: 112.13 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.ALAS29 Overall Status: Residue type ALAS not supported. 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.99 C Shift Assignments>> CA :: 56.40 CB :: 32.80 CG :: 25.00 CD :: 29.10 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 :: 8.51 HA :: 4.33 HB2 :: 1.91 HB3 :: 1.77 HG2 :: 1.42 HG3 :: 1.42 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 2.96 HE3 :: 2.96 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 :: 122.94 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 15 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 69 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 136 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0