Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.32 K 0.25 C Shift Assignments>> CA :: 57.385 CB :: 34.303 CG :: 25.576 CD :: 29.988 CE :: 43.020 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 :: 8.141 HA :: 4.364 HB2 :: 1.862 HB3 :: 1.774 HG2 :: 1.501 HG3 :: 1.502 HD2 :: 1.742 HD3 :: 1.742 HE2 :: 3.040 HE3 :: 3.040 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 :: 128.419 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.29 K 0.29 C Shift Assignments>> CA :: 57.571 CB :: 33.971 CG :: 25.533 CD :: 29.773 CE :: 43.003 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 :: 8.453 HA :: 4.364 HB2 :: 1.950 HB3 :: 1.851 HG2 :: 1.537 HG3 :: 1.538 HD2 :: 1.764 HD3 :: 1.761 HE2 :: 3.040 HE3 :: 3.040 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 :: 124.496 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 C 0.08 C Shift Assignments>> CA :: 54.902 CB :: 19.517 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.390 HA :: 4.266 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.151 Ave N Shift Values>> N :: 123.23(3.54) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 D 0.26 F 0.25 C 0.11 R 0.04 N 0.03 C Shift Assignments>> CA :: 56.396 CB :: 41.324 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 :: 8.257 HA :: 4.542 HB2 :: 2.761 HB3 :: 2.759 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 :: 120.037 Ave N Shift Values>> N :: 120.65(3.86) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 E 0.36 K 0.01 C Shift Assignments>> CA :: 59.432 CB :: 30.724 CG :: 37.318 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.298 HA :: 4.165 HB2 :: 2.143 HB3 :: 2.144 HG2 :: 2.382 HG3 :: 2.324 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.279 Ave N Shift Values>> N :: 120.67(3.48) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 E 0.19 H 0.14 K 0.14 R 0.14 Q 0.13 C Shift Assignments>> CA :: 58.963 CB :: 29.639 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.291 HA :: 4.187 HB2 :: 2.185 HG2 :: 2.344 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.263 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.27 Q 0.19 K 0.17 C Shift Assignments>> CA :: 58.772 CB :: 29.625 CG :: 35.028 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.229 HA :: 4.221 HB2 :: 2.233 HB3 :: 2.188 HG2 :: 2.538 HG3 :: 2.463 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.667 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 C 0.1 C Shift Assignments>> CA :: 55.542 CB :: 19.044 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.111 HA :: 4.163 HB1 :: 1.507 HB2 :: 1.507 HB3 :: 1.507 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.419 Ave N Shift Values>> N :: 123.23(3.54) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.24 K 0.22 E 0.18 R 0.01 C Shift Assignments>> CA :: 58.784 CB :: 29.390 CG :: 34.541 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.129 HA :: 4.133 HB2 :: 2.067 HB3 :: 2.067 HG2 :: 2.281 HG3 :: 2.338 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.224 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.34 D 0.02 K 0.01 C Shift Assignments>> CA :: 60.014 CB :: 39.838 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 :: 8.014 HA :: 4.553 HB2 :: 3.291 HB3 :: 3.168 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 :: 121.201 Ave N Shift Values>> N :: 120.45(4.18) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 R 0.34 K 0.02 C Shift Assignments>> CA :: 58.427 CB :: 31.355 CG :: 28.349 CD :: 44.250 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 :: 8.050 HA :: 4.220 HB2 :: 1.942 HB3 :: 1.942 HG2 :: 1.702 HG3 :: 1.816 HD2 :: 3.246 HD3 :: 3.246 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 :: 121.599 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.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.26 Q 0.25 K 0.16 C Shift Assignments>> CA :: 57.491 CB :: 30.162 CG :: 34.819 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.093 HA :: 4.269 HB2 :: 2.210 HB3 :: 2.117 HG2 :: 2.457 HG3 :: 2.457 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.818 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.04 C Shift Assignments>> CA :: 53.631 CB :: 19.856 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.976 HA :: 4.273 HB1 :: 1.475 HB2 :: 1.475 HB3 :: 1.475 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.644 Ave N Shift Values>> N :: 123.23(3.54) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 13 #Clerical: 0 #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: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 79 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0