Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA2 :: 4.015 HA3 :: 3.934 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.629 HA :: 4.107 HB :: 1.891 HG12 :: 1.569 HG13 :: 1.283 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 HD11 :: 0.927 HD12 :: 0.927 HD13 :: 0.927 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 :: 120.894 Ave N Shift Values>> N :: 121.46(4.28) 1.L3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.089 HA :: 4.223 HB2 :: 1.654 HB3 :: 1.538 HG :: 1.649 HD11 :: 0.958 HD12 :: 0.958 HD13 :: 0.958 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) N Shift Assignments>> N :: 120.987 Ave N Shift Values>> N :: 121.86(3.9) 1.S4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.064 HA :: 4.267 HB2 :: 4.068 HB3 :: 3.998 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) N Shift Assignments>> N :: 113.287 Ave N Shift Values>> N :: 116.28(3.52) 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.006 HA :: 4.365 HB2 :: 4.083 HB3 :: 3.980 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) N Shift Assignments>> N :: 117.038 Ave N Shift Values>> N :: 116.28(3.52) 1.L6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.021 HA :: 4.205 HB2 :: 1.764 HB3 :: 1.764 HG :: 1.678 HD11 :: 0.953 HD12 :: 0.953 HD13 :: 0.953 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 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 :: 123.683 Ave N Shift Values>> N :: 121.86(3.9) 1.W7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.315 HA :: 4.476 HB2 :: 3.394 HB3 :: 3.394 HD1 :: 7.190 HE1 :: 9.731 HE3 :: 7.561 HZ2 :: 7.446 HZ3 :: 7.058 HH2 :: 7.187 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 :: 118.714 NE1 :: 126.235 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.794 HA :: 3.843 HB2 :: 1.973 HB3 :: 1.921 HG2 :: 1.670 HG3 :: 1.410 HD2 :: 1.750 HD3 :: 1.750 HE2 :: 3.023 HE3 :: 3.023 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 :: 116.268 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.608 HA :: 4.087 HB2 :: 2.005 HB3 :: 2.005 HG2 :: 1.635 HG3 :: 1.450 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 2.976 HE3 :: 2.976 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 :: 118.582 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.454 HA :: 4.086 HB2 :: 1.795 HB3 :: 1.578 HG :: 1.791 HD11 :: 0.864 HD12 :: 0.864 HD13 :: 0.864 HD21 :: 0.864 HD22 :: 0.864 HD23 :: 0.864 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 :: 119.263 Ave N Shift Values>> N :: 121.86(3.9) 1.K11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.191 HA :: 3.789 HB2 :: 1.647 HB3 :: 1.647 HG2 :: 1.302 HG3 :: 1.302 HD2 :: 1.543 HD3 :: 1.543 HE2 :: 2.882 HE3 :: 2.824 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 :: 116.765 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.438 HA :: 4.065 HB2 :: 1.991 HB3 :: 1.991 HG2 :: 1.569 HG3 :: 1.448 HD2 :: 1.721 HD3 :: 1.721 HE2 :: 2.996 HE3 :: 2.996 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 :: 117.444 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.907 HA :: 3.793 HB :: 2.059 HG12 :: 1.770 HG13 :: 1.168 HG21 :: 0.934 HG22 :: 0.934 HG23 :: 0.934 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 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 :: 119.554 Ave N Shift Values>> N :: 121.46(4.28) 1.I14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.315 HA :: 3.857 HB :: 1.911 HG12 :: 1.672 HG13 :: 1.245 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 HD11 :: 0.855 HD12 :: 0.855 HD13 :: 0.855 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 :: 119.325 Ave N Shift Values>> N :: 121.46(4.28) 1.A15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.818 HA :: 4.306 HB1 :: 1.526 HB2 :: 1.526 HB3 :: 1.526 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.507 Ave N Shift Values>> N :: 123.23(3.54) 1.K16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.597 HA :: 4.346 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 1.585 HG3 :: 1.485 HD2 :: 1.753 HD3 :: 1.753 HE2 :: 3.075 HE3 :: 3.075 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 :: 118.211 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.NH21 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 16 Shift Relative Order (SRO) Results: #Consistent: 16 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 141 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0