Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ABA1 Overall Status: Residue type ABA not supported. 1.DBU2 Overall Status: Residue type DBU not supported. 1.P3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.418 HB2 :: 2.127 HB3 :: 2.415 HG2 :: 2.073 HG3 :: 2.073 HD2 :: 3.768 HD3 :: 3.977 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.A4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.209 HA :: 4.258 HB1 :: 1.512 HB2 :: 1.512 HB3 :: 1.512 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.C5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.846 HA :: 4.449 HB2 :: 2.610 HB3 :: 3.329 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 114.659 Ave N Shift Values>> N :: 120.17(4.64) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 F 0.27 C 0.23 C Shift Assignments>> CA :: 60.592 CB :: 38.876 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 :: 8.170 HA :: 4.393 HB2 :: 3.216 HB3 :: 3.295 HD1 :: 7.270 HD2 :: 7.270 HE1 :: 7.260 HE2 :: 7.260 HZ :: 7.209 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 :: 119.646 Ave N Shift Values>> N :: 120.45(4.18) 1.DBU7 Overall Status: Residue type DBU not supported. 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.19 F 0.03 V 0.03 C Shift Assignments>> CA :: 64.352 CB :: 37.562 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 :: 7.891 HA :: 3.906 HB :: 2.045 HG12 :: 1.286 HG13 :: 1.816 HG21 :: 1.122 HG22 :: 1.122 HG23 :: 1.122 HD11 :: 0.949 HD12 :: 0.949 HD13 :: 0.949 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 :: 119.348 Ave N Shift Values>> N :: 121.46(4.28) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 C 0.05 L 0.05 C Shift Assignments>> CA :: 46.809 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.067 HA2 :: 3.713 HA3 :: 3.873 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 L 0.23 F 0.2 D 0.12 C 0.09 I 0.02 C Shift Assignments>> CA :: 57.199 CB :: 41.784 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 :: 8.071 HA :: 4.076 HB2 :: 1.564 HB3 :: 1.910 HG :: 1.435 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 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 :: 120.310 Ave N Shift Values>> N :: 121.86(3.9) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> CA :: 46.856 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.285 HA2 :: 3.794 HA3 :: 3.919 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.677 Ave N Shift Values>> N :: 109.67(3.87) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 P 0.22 C 0.1 I 0.03 C Shift Assignments>> CA :: 66.579 CB :: 31.454 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 :: 8.483 HA :: 3.701 HB :: 2.203 HG11 :: 1.108 HG12 :: 1.108 HG13 :: 1.108 HG21 :: 0.982 HG22 :: 0.982 HG23 :: 0.982 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 :: 120.477 Ave N Shift Values>> N :: 121.14(4.54) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 A 0.01 C Shift Assignments>> CA :: 47.125 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.592 HA2 :: 3.833 HA3 :: 3.950 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.079 Ave N Shift Values>> N :: 109.67(3.87) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 I 0.07 C 0.04 C Shift Assignments>> CA :: 54.945 CB :: 17.774 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.439 HA :: 4.235 HB1 :: 1.564 HB2 :: 1.564 HB3 :: 1.564 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.652 Ave N Shift Values>> N :: 123.23(3.54) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 F 0.22 L 0.21 D 0.11 C 0.09 I 0.03 C Shift Assignments>> CA :: 57.473 CB :: 41.700 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 :: 8.081 HA :: 4.068 HB2 :: 1.797 HB3 :: 1.902 HG :: 1.665 HD11 :: 0.939 HD12 :: 0.939 HD13 :: 0.939 HD21 :: 0.906 HD22 :: 0.906 HD23 :: 0.906 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 :: 118.460 Ave N Shift Values>> N :: 121.86(3.9) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 F 0.18 C 0.18 C Shift Assignments>> CA :: 62.065 CB :: 39.303 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 :: 8.580 HA :: 4.176 HB2 :: 3.226 HB3 :: 3.330 HD1 :: 7.336 HD2 :: 7.336 HE1 :: 7.187 HE2 :: 7.187 HZ :: 7.088 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 :: 118.565 Ave N Shift Values>> N :: 120.45(4.18) 1.DAL17 Overall Status: Residue type DAL not supported. 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 I 0.1 C 0.05 C Shift Assignments>> CA :: 55.200 CB :: 17.741 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.590 HA :: 3.971 HB1 :: 1.486 HB2 :: 1.486 HB3 :: 1.486 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.154 Ave N Shift Values>> N :: 123.23(3.54) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.46 K 0.43 V 0.08 C Shift Assignments>> CA :: 57.320 CB :: 33.630 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 :: 7.252 HA :: 4.045 HB2 :: 1.235 HB3 :: 1.235 HG2 :: 0.794 HG3 :: 0.932 HD2 :: 1.400 HD3 :: 1.400 HE2 :: 2.707 HE3 :: 2.707 HZ1 :: 7.753(U) HZ2 :: 7.753(U) HZ3 :: 7.753(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) N Shift Assignments>> N :: 111.687 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 K 0.21 L 0.19 D 0.13 C 0.11 I 0.04 C Shift Assignments>> CA :: 57.409 CB :: 41.142 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 :: 8.038 HA :: 4.849 HB2 :: 2.091 HB3 :: 3.172 HD1 :: 6.918 HD2 :: 6.918 HE1 :: 7.135 HE2 :: 7.135 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 :: 111.792 Ave N Shift Values>> N :: 120.45(4.18) 1.C21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 9.333 HA :: 4.493 HB2 :: 2.665 HB3 :: 3.636 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.491 Ave N Shift Values>> N :: 120.17(4.64) ########################################################################### Overall Results: #Consistent: 16 #Clerical: 1 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 23 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 114 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K19 HZ1 = 7.753(U) 1.K19 HZ2 = 7.753(U) 1.K19 HZ3 = 7.753(U)