Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.91 C 0.08 C Shift Assignments>> CA :: 61.844 CB :: 69.951 CG2 :: 21.088 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 :: 7.918 HA :: 4.371 HB :: 4.186 HG21 :: 1.229 HG22 :: 1.229 HG23 :: 1.229 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.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.59 C 0.4 C Shift Assignments>> CA :: 61.844 CB :: 33.278 CG1 :: 20.089 CG2 :: 20.569 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 :: 7.910 HA :: 4.153 HB :: 2.054 HG11 :: 0.937 HG12 :: 0.937 HG13 :: 0.937 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 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) 1.N4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.63 D 0.16 C 0.08 F 0.04 L 0.03 Y 0.03 C Shift Assignments>> CA :: 51.595 CB :: 38.954 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 :: 7.866 HA :: 4.921 HB2 :: 2.886 HB3 :: 2.886 HD21 :: 6.428 HD22 :: 7.663 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) 1.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> CA :: 65.237 CB :: 32.154 CG :: 27.177 CD :: 50.918 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 :: 4.353 HB2 :: 2.014 HB3 :: 2.429 HG2 :: 2.084 HG3 :: 2.084 HD2 :: 3.818 HD3 :: 3.972 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.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.8 C 0.19 C Shift Assignments>> CA :: 64.058 CB :: 37.535 CG1 :: 28.580 CG2 :: 16.792 CD1 :: 11.797 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 :: 7.908 HA :: 3.908 HB :: 1.998 HG12 :: 1.272 HG13 :: 1.602 HG21 :: 0.911 HG22 :: 0.911 HG23 :: 0.911 HD11 :: 0.914 HD12 :: 0.914 HD13 :: 0.914 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) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.77 C 0.22 C Shift Assignments>> CA :: 63.933 CB :: 37.285 CG1 :: 28.188 CG2 :: 16.792 CD1 :: 11.149 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 :: 7.498 HA :: 3.768 HB :: 1.923 HG12 :: 1.304 HG13 :: 1.549 HG21 :: 0.906 HG22 :: 0.906 HG23 :: 0.906 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 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) 1.Y8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.67 C 0.32 C Shift Assignments>> CA :: 61.529 CB :: 38.208 CD1 :: 132.582 CD2 :: 132.582 CE1 :: 118.058 CE2 :: 118.058 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.886 HA :: 4.091 HB2 :: 3.041 HB3 :: 3.094 HD1 :: 7.074 HD2 :: 7.074 HE1 :: 6.807 HE2 :: 6.807 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.8 I 0.11 C 0.06 C Shift Assignments>> CA :: 55.329 CB :: 17.747 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.085 HA :: 4.044 HB1 :: 1.613 HB2 :: 1.613 HB3 :: 1.613 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.55 C 0.41 R 0.02 A 0.01 C Shift Assignments>> CA :: 57.749 CB :: 42.071 CG :: 26.644 CD1 :: 24.787 CD2 :: 22.173 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 :: 8.332 HA :: 4.119 HB2 :: 1.540 HB3 :: 1.941 HG :: 1.926 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 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) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.48 C 0.44 K 0.05 C Shift Assignments>> CA :: 57.914 CB :: 29.950 CG :: 27.156 CD :: 43.160 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 :: 8.332 HA :: 4.212 HB2 :: 1.835 HB3 :: 1.908 HG2 :: 1.703 HG3 :: 1.825 HD2 :: 3.093 HD3 :: 3.153 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.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.428 CB :: 63.395 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.923 HA :: 4.227 HB2 :: 3.771 HB3 :: 3.926 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) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.42 C 0.42 R 0.14 C Shift Assignments>> CA :: 57.796 CB :: 32.248 CG :: 24.518 CD :: 29.025 CE :: 42.141 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 :: 7.742 HA :: 4.210 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 1.499 HG3 :: 1.532 HD2 :: 1.711 HD3 :: 1.711 HE2 :: 3.014 HE3 :: 3.014 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.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.27 L 0.21 F 0.12 K 0.11 Y 0.1 N 0.07 C 0.06 R 0.01 C Shift Assignments>> CA :: 55.126 CB :: 41.035 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 :: 7.997 HA :: 4.664 HB2 :: 2.698 HB3 :: 2.867 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) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.61 C 0.35 R 0.01 A 0.01 C Shift Assignments>> CA :: 56.529 CB :: 41.939 CG :: 27.021 CD1 :: 24.563 CD2 :: 22.907 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 :: 8.076 HA :: 4.243 HB2 :: 1.665 HB3 :: 1.738 HG :: 1.739 HD11 :: 0.952 HD12 :: 0.952 HD13 :: 0.952 HD21 :: 0.897 HD22 :: 0.897 HD23 :: 0.897 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.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.48 C 0.46 K 0.04 C Shift Assignments>> CA :: 58.352 CB :: 29.950 CG :: 27.055 CD :: 43.339 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 :: 8.087 HA :: 4.085 HB2 :: 1.820 HB3 :: 1.853 HG2 :: 1.638 HG3 :: 1.682 HD2 :: 3.162 HD3 :: 3.232 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.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.51 C 0.48 C Shift Assignments>> CA :: 57.522 CB :: 30.524 CD2 :: 120.289 CE1 :: 138.259 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.879 HA :: 4.516 HB2 :: 3.204 HB3 :: 3.113 HD2 :: 7.044 HE1 :: 7.748 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 53.430 CB :: 18.514 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.846 HA :: 4.192 HB1 :: 1.315 HB2 :: 1.315 HB3 :: 1.315 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.64 C 0.35 C Shift Assignments>> CA :: 58.069 CB :: 39.047 CD1 :: 131.661 CD2 :: 131.661 CE1 :: 131.285 CE2 :: 131.285 CZ :: 129.659 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 :: 7.928 HA :: 4.595 HB2 :: 3.090 HB3 :: 3.235 HD1 :: 7.298 HD2 :: 7.298 HE1 :: 7.337 HE2 :: 7.337 HZ :: 7.275 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) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.53 C 0.4 K 0.05 C Shift Assignments>> CA :: 55.972 CB :: 30.683 CG :: 27.063 CD :: 43.291 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 :: 7.839 HA :: 4.292 HB2 :: 1.786 HB3 :: 1.913 HG2 :: 1.657 HG3 :: 1.657 HD2 :: 3.206 HD3 :: 3.206 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.NH221 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 19 #Clerical: 0 #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: 75 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 147 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0