Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.R1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.45 C 0.36 K 0.18 C Shift Assignments>> CA :: 55.329 CB :: 30.686 CG :: 26.283 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>> HA :: 4.056 HB2 :: 1.930 HB3 :: 1.927 HG2 :: 1.619 HG3 :: 1.697 HD2 :: 3.169 HD3 :: 3.187 HE :: 7.291 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.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.28 K 0.15 N 0.07 R 0.05 Y 0.05 C 0.05 HN Overlap>> 1.K8 1.K8 C Shift Assignments>> CA :: 53.941 CB :: 41.812 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.872 HA :: 4.717 HB2 :: 2.827 HB3 :: 3.040 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.328 Ave N Shift Values>> N :: 120.65(3.86) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.47 C 0.24 K 0.11 L 0.1 D 0.05 C Shift Assignments>> CA :: 59.245 CB :: 40.649 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.698 HA :: 4.345 HB2 :: 2.634 HB3 :: 2.967 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 :: 119.832 Ave N Shift Values>> N :: 120.17(4.64) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.33 L 0.12 C 0.07 Y 0.07 C Shift Assignments>> CA :: 53.150 CB :: 39.958 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.199 HA :: 4.564 HB2 :: 2.906 HB3 :: 3.519 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 :: 111.633 Ave N Shift Values>> N :: 120.17(4.64) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> CA :: 60.915 CB :: 69.580 CG2 :: 21.187 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 :: 7.724 HA :: 4.401 HB :: 3.991 HG21 :: 1.283 HG22 :: 1.283 HG23 :: 1.283 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 :: 116.805 Ave N Shift Values>> N :: 115.42(4.75) 1.HYP6 Overall Status: Residue type HYP not supported. 1.HYP7 Overall Status: Residue type HYP not supported. 1.K8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.49 K 0.37 R 0.13 HN Overlap>> 1.D2 1.D2 C Shift Assignments>> CA :: 57.982 CB :: 33.623 CG :: 25.903 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 :: 8.873 HA :: 4.041 HB2 :: 1.827 HB3 :: 1.994 HG2 :: 1.271 HG3 :: 1.470 HD2 :: 1.646 HD3 :: 1.714 HE2 :: 3.038 HE3 :: 3.038 HZ1 :: 7.573(U) HZ2 :: 7.573(U) HZ3 :: 7.573(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 :: 127.357 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 H 0.27 C 0.24 K 0.2 C Shift Assignments>> CA :: 54.834 CB :: 31.516 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 :: 8.224 HA :: 4.852 HB2 :: 1.941 HB3 :: 2.202 HG2 :: 1.510 HG3 :: 1.517 HD2 :: 1.691 HD3 :: 1.689 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 :: 124.517 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 Y 0.22 N 0.17 K 0.07 D 0.01 C Shift Assignments>> CA :: 55.760 CB :: 36.503 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.391 HA :: 4.374 HB2 :: 2.810 HB3 :: 3.225 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 :: 114.559 Ave N Shift Values>> N :: 120.17(4.64) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.51 C 0.48 C Shift Assignments>> CA :: 57.028 CB :: 32.190 CG :: 25.364 CD :: 29.099 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 :: 8.406 HA :: 4.235 HB2 :: 1.815 HB3 :: 1.878 HG2 :: 1.383 HG3 :: 1.488 HD2 :: 1.668 HD3 :: 1.668 HE2 :: 2.992 HE3 :: 2.992 HZ1 :: 7.526(U) HZ2 :: 7.526(U) HZ3 :: 7.526(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.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 D 0.26 K 0.14 R 0.14 C 0.04 Y 0.04 N 0.03 C Shift Assignments>> CA :: 54.053 CB :: 42.393 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.787 HA :: 4.561 HB2 :: 2.693 HB3 :: 2.940 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.550 Ave N Shift Values>> N :: 120.65(3.86) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.46 K 0.03 C Shift Assignments>> CA :: 59.722 CB :: 30.025 CG :: 27.125 CD :: 43.251 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 :: 9.098 HA :: 3.971 HB2 :: 1.918 HB3 :: 1.977 HG2 :: 1.726 HG3 :: 1.727 HD2 :: 3.254 HD3 :: 3.254 HE :: 7.263 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) N Shift Assignments>> N :: 127.969 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.44 K 0.1 C Shift Assignments>> CA :: 58.073 CB :: 29.882 CG :: 27.616 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 :: 9.014 HA :: 4.182 HB2 :: 1.844 HB3 :: 1.843 HG2 :: 1.653 HG3 :: 1.714 HD2 :: 3.217 HD3 :: 3.218 HE :: 7.519 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) N Shift Assignments>> N :: 117.077 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.63 C 0.2 Y 0.08 D 0.05 L 0.01 C Shift Assignments>> CA :: 53.193 CB :: 37.303 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.757 HA :: 4.855 HB2 :: 3.150 HB3 :: 3.206 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 :: 116.039 Ave N Shift Values>> N :: 120.17(4.64) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.36 C 0.26 Y 0.16 P 0.06 R 0.04 K 0.04 H 0.03 C Shift Assignments>> CA :: 60.884 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 :: 7.676 HA :: 4.042 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 :: 120.891 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.HYP17 Overall Status: Residue type HYP not supported. 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.3 R 0.22 A 0.06 C Shift Assignments>> CA :: 54.989 CB :: 42.127 CG :: 27.857 CD1 :: 26.836 CD2 :: 22.540 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 :: 7.718 HA :: 4.272 HB2 :: 1.731 HB3 :: 1.932 HG :: 1.810 HD11 :: 1.048 HD12 :: 1.048 HD13 :: 1.048 HD21 :: 0.929 HD22 :: 0.929 HD23 :: 0.929 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 :: 121.019 Ave N Shift Values>> N :: 121.86(3.9) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.35 R 0.09 P 0.01 C Shift Assignments>> CA :: 59.569 CB :: 31.686 CG :: 25.016 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 :: 8.916 HA :: 4.052 HB2 :: 1.892 HB3 :: 1.892 HG2 :: 1.523 HG3 :: 1.568 HD2 :: 1.726 HD3 :: 1.726 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 :: 124.245 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.38 L 0.27 K 0.12 C 0.07 Y 0.07 D 0.07 C Shift Assignments>> CA :: 57.126 CB :: 43.128 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.401 HA :: 4.601 HB2 :: 3.016 HB3 :: 3.928 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) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.21 Y 0.14 C 0.13 L 0.07 C Shift Assignments>> CA :: 54.354 CB :: 38.875 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.877 HA :: 5.009 HB2 :: 2.934 HB3 :: 3.234 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 :: 119.261 Ave N Shift Values>> N :: 120.17(4.64) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 L 0.01 C Shift Assignments>> CA :: 53.156 CB :: 19.349 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.884 HA :: 4.298 HB1 :: 1.461 HB2 :: 1.461 HB3 :: 1.461 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.990 Ave N Shift Values>> N :: 123.23(3.54) 1.NH223 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 17 #Clerical: 2 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 19 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 118 #Duplicate: 0 #Unknown: 6 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K8 HZ1 = 7.573(U) 1.K8 HZ2 = 7.573(U) 1.K8 HZ3 = 7.573(U) 1.K11 HZ1 = 7.526(U) 1.K11 HZ2 = 7.526(U) 1.K11 HZ3 = 7.526(U)