Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.T1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 1 C Shift Assignments>> CA :: 62.360 CB :: 69.950 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 :: 7.930 HA :: 4.292 HB :: 4.209 HG21 :: 1.193 HG22 :: 1.193 HG23 :: 1.193 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) 1.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.4 R 0.38 K 0.2 C Shift Assignments>> CA :: 57.250 CB :: 30.220 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 :: 8.187 HA :: 4.695 HB2 :: 3.098 HB3 :: 3.235 HD1 :: 7.215 HE1 :: 10.128 HE3 :: 7.472 HZ2 :: 7.497 HZ3 :: 7.102 HH2 :: 7.227 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) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.33 K 0.26 R 0.25 D 0.15 C Shift Assignments>> CA :: 56.300 CB :: 42.470 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 :: 8.058 HA :: 4.293 HB2 :: 1.491 HB3 :: 1.491 HG :: 1.392 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 HD21 :: 0.876 HD22 :: 0.876 HD23 :: 0.876 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.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.52 R 0.27 W 0.19 C Shift Assignments>> CA :: 57.000 CB :: 32.750 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 :: 8.175 HA :: 4.275 HE2 :: 2.879 HE3 :: 2.879 HZ1 :: 7.503(U) HZ2 :: 7.503(U) HZ3 :: 7.503(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) 1.K5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.57 R 0.26 W 0.16 C Shift Assignments>> CA :: 56.200 CB :: 33.040 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 :: 8.173 HA :: 4.285 HB2 :: 1.686 HB3 :: 1.827 HE2 :: 2.888 HE3 :: 2.888 HZ1 :: 7.506(U) HZ2 :: 7.506(U) HZ3 :: 7.506(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) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.37 R 0.36 K 0.24 C Shift Assignments>> CA :: 56.850 CB :: 30.000 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.140 HA :: 4.111 HB2 :: 1.722 HB3 :: 1.722 HG2 :: 1.487 HG3 :: 1.545 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.37 R 0.37 K 0.25 C Shift Assignments>> CA :: 56.670 CB :: 30.000 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.191 HA :: 4.166 HB2 :: 1.672 HB3 :: 1.734 HG2 :: 1.365 HG3 :: 1.393 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.39 W 0.38 K 0.21 C Shift Assignments>> CA :: 56.840 CB :: 30.190 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 :: 7.917 HB2 :: 3.236 HB3 :: 3.362 HD1 :: 7.257 HE1 :: 10.233 HE3 :: 7.605 HZ2 :: 7.510 HZ3 :: 7.126 HH2 :: 7.242 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) 1.K9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.68 R 0.19 W 0.12 C Shift Assignments>> CA :: 56.770 CB :: 33.800 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 :: 8.291 HA :: 4.460 HB2 :: 1.687 HB3 :: 1.783 HG2 :: 1.311 HG3 :: 1.311 HD2 :: 1.481 HD3 :: 1.532 HE2 :: 2.786 HE3 :: 2.786 HZ1 :: 7.406(U) HZ2 :: 7.406(U) HZ3 :: 7.406(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) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.7 R 0.17 W 0.11 C Shift Assignments>> CA :: 56.200 CB :: 34.010 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 :: 8.059 HA :: 4.285 HB2 :: 1.510 HB3 :: 1.731 HG2 :: 1.346 HG3 :: 1.346 HD2 :: 1.652 HD3 :: 1.652 HE2 :: 2.957 HE3 :: 2.957 HZ1 :: 7.538(U) HZ2 :: 7.538(U) HZ3 :: 7.538(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) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.98 L 0.01 C Shift Assignments>> CA :: 52.520 CB :: 19.750 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.169 HA :: 4.115 HB1 :: 1.185 HB2 :: 1.185 HB3 :: 1.185 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.6 R 0.25 W 0.13 C Shift Assignments>> CA :: 53.630 CB :: 33.470 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 :: 8.184 HA :: 4.699 HB2 :: 1.593 HB3 :: 1.735 HG2 :: 1.302 HG3 :: 1.356 HD2 :: 1.580 HD3 :: 1.580 HE2 :: 2.878 HE3 :: 2.878 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) 1.DPR13 Overall Status: Residue type DPR not supported. 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.95 W 0.03 C Shift Assignments>> CA :: 63.850 CB :: 32.110 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 :: 4.419 HB2 :: 1.915 HB3 :: 2.155 HG2 :: 1.958 HG3 :: 2.043 HD2 :: 3.690 HD3 :: 3.905 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) ########################################################################### Overall Results: #Consistent: 9 #Clerical: 4 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 26 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 100 #Duplicate: 0 #Unknown: 12 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K4 HZ1 = 7.503(U) 1.K4 HZ2 = 7.503(U) 1.K4 HZ3 = 7.503(U) 1.K5 HZ1 = 7.506(U) 1.K5 HZ2 = 7.506(U) 1.K5 HZ3 = 7.506(U) 1.K9 HZ1 = 7.406(U) 1.K9 HZ2 = 7.406(U) 1.K9 HZ3 = 7.406(U) 1.K10 HZ1 = 7.538(U) 1.K10 HZ2 = 7.538(U) 1.K10 HZ3 = 7.538(U)