Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.87 C 0.07 I 0.04 C Shift Assignments>> CA :: 55.15 CB :: 18.99 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.517 HA :: 4.221 HB1 :: 1.484 HB2 :: 1.484 HB3 :: 1.484 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> C 0.8 K 0.19 C Shift Assignments>> CA :: 58.26 CB :: 29.21 CG :: 25.28 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 :: 8.516 HA :: 4.218 HB2 :: 1.904 HB3 :: 1.703 HG2 :: 1.420 HG3 :: 1.420 HD2 :: 1.569 HD3 :: 1.569 HE2 :: 3.008 HE3 :: 3.008 HZ1 :: 7.568(U) HZ2 :: 7.568(U) HZ3 :: 7.568(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.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.94 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.30 CB :: 18.52 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.316 HA :: 4.390 HB1 :: 1.671 HB2 :: 1.671 HB3 :: 1.671 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.79 I 0.13 C 0.06 C Shift Assignments>> CA :: 55.35 CB :: 17.46 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.569 HA :: 3.840 HB1 :: 1.229 HB2 :: 1.229 HB3 :: 1.229 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.86 I 0.07 C 0.05 C Shift Assignments>> CA :: 55.03 CB :: 17.91 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.249 HA :: 3.713 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) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.9 C 0.04 I 0.04 C Shift Assignments>> CA :: 54.76 CB :: 18.22 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.764 HA :: 4.135 HB1 :: 1.539 HB2 :: 1.539 HB3 :: 1.539 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.88 C 0.07 I 0.03 C Shift Assignments>> CA :: 55.08 CB :: 19.20 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.970 HA :: 4.205 HB1 :: 1.373 HB2 :: 1.373 HB3 :: 1.373 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.68 C 0.31 C Shift Assignments>> CA :: 62.38 CB :: 36.22 CG1 :: 28.43 CG2 :: 17.23 CD1 :: 12.66 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 :: 8.206 HA :: 3.431 HB :: 1.320 HG12 :: 0.619 HG13 :: 0.292 HG21 :: -0.09 HG22 :: -0.09 HG23 :: -0.09 HD11 :: 0.035 HD12 :: 0.035 HD13 :: 0.035 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.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> C 0.76 K 0.22 G 0.01 C Shift Assignments>> CA :: 59.79 CB :: 29.48 CG :: 25.63 CE :: 41.97 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 :: 7.526 HA :: 3.934 HB2 :: 1.907 HB3 :: 1.738 HG2 :: 1.626 HG3 :: 1.626 HD2 :: 1.474 HD3 :: 1.474 HE2 :: 3.033 HE3 :: 3.033 HZ1 :: 7.638(U) HZ2 :: 7.638(U) HZ3 :: 7.638(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 0.93 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.26 CB :: 17.98 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.755 HA :: 4.223 HB1 :: 1.569 HB2 :: 1.569 HB3 :: 1.569 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.85 C 0.14 C Shift Assignments>> CA :: 65.94 CB :: 38.22 CG1 :: 30.31 CG2 :: 17.19 CD1 :: 13.96 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 :: 8.540 HA :: 3.528 HB :: 1.789 HG12 :: 0.852 HG13 :: 2.151 HG21 :: 0.747 HG22 :: 0.747 HG23 :: 0.747 HD11 :: 0.644 HD12 :: 0.644 HD13 :: 0.644 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.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.23 K 0.18 W 0.14 C 0.13 E 0.13 N 0.09 A 0.07 C Shift Assignments>> CA :: 55.60 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.097 HA :: 3.879 HB1 :: 1.541 HB2 :: 1.541 HB3 :: 1.541 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.791 HA :: 4.234 HB1 :: 1.575 HB2 :: 1.575 HB3 :: 1.575 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.89 C 0.1 C Shift Assignments>> CA :: 65.17 CB :: 38.60 CG2 :: 17.01 CD1 :: 14.80 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 :: 7.446 HA :: 3.783 HB :: 2.096 HG12 :: 1.817 HG13 :: 1.147 HG21 :: 1.036 HG22 :: 1.036 HG23 :: 1.036 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 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.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.53 C 0.46 C Shift Assignments>> CA :: 62.13 CB :: 36.37 CG1 :: 28.24 CG2 :: 18.32 CD1 :: 10.68 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 :: 8.076 HA :: 4.196 HB :: 2.349 HG12 :: 1.757 HG13 :: 1.285 HG21 :: 1.047 HG22 :: 1.047 HG23 :: 1.047 HD11 :: 0.683 HD12 :: 0.683 HD13 :: 0.683 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.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> C 0.53 K 0.45 C Shift Assignments>> CA :: 59.05 CB :: 32.55 CE :: 41.99 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 :: 8.582 HA :: 4.117 HB2 :: 1.902 HB3 :: 1.997 HG2 :: 1.410 HG3 :: 1.410 HD2 :: 1.708 HD3 :: 1.708 HE2 :: 2.994 HE3 :: 2.994 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) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.22 A 0.18 H 0.17 K 0.12 C 0.11 W 0.1 E 0.08 C Shift Assignments>> CA :: 54.66 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.211 HA :: 4.102 HB1 :: 1.508 HB2 :: 1.508 HB3 :: 1.508 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.G19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.391 HA2 :: 3.692 HA3 :: 2.785 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 C 0.09 C Shift Assignments>> CA :: 44.33 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.391 HA2 :: 3.717 HA3 :: 3.717 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.W21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.21 W 0.21 E 0.17 K 0.16 H 0.13 I 0.08 C Shift Assignments>> CA :: 58.78 CB :: 29.32 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 :: 7.300 HA :: 4.550 HB2 :: 3.014 HB3 :: 3.284 HD1 :: 7.294 HE1 :: 10.207 HE3 :: 7.821 HZ2 :: 7.279 HZ3 :: 6.940 HH2 :: 6.948 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.NH222 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 17 #Clerical: 3 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 18 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 48 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 140 #Duplicate: 0 #Unknown: 9 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K3 HZ1 = 7.568(U) 1.K3 HZ2 = 7.568(U) 1.K3 HZ3 = 7.568(U) 1.K10 HZ1 = 7.638(U) 1.K10 HZ2 = 7.638(U) 1.K10 HZ3 = 7.638(U) 1.K17 HZ1 = 7.573(U) 1.K17 HZ2 = 7.573(U) 1.K17 HZ3 = 7.573(U)