Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.AYA1 Overall Status: Residue type AYA not supported. 1.K2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.61 L 0.38 C Shift Assignments>> CA :: 58.26 CB :: 29.21 CG :: 25.28 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) 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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 I 0.02 C Shift Assignments>> CA :: 54.30 CB :: 18.52 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.83 I 0.16 C Shift Assignments>> CA :: 55.35 CB :: 17.46 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.9 I 0.09 C Shift Assignments>> CA :: 55.03 CB :: 17.91 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.93 I 0.05 C Shift Assignments>> CA :: 54.76 CB :: 18.22 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.9 I 0.04 L 0.03 T 0.01 C Shift Assignments>> CA :: 55.08 CB :: 19.20 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 62.38 CB :: 36.22 CG1 :: 28.43 CG2 :: 17.23 CD1 :: 12.66 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) 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 :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.K9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.74 L 0.2 G 0.05 C Shift Assignments>> CA :: 59.79 CB :: 29.48 CG :: 25.63 CE :: 41.97 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) 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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 I 0.03 C Shift Assignments>> CA :: 54.26 CB :: 17.98 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 65.94 CB :: 38.22 CG1 :: 30.31 CG2 :: 17.19 CD1 :: 13.96 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) 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 :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.39 K 0.23 Y 0.14 N 0.1 A 0.09 I 0.01 C Shift Assignments>> CA :: 55.60 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.A13 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(0.42) HB :: 1.38(0.25) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 65.17 CB :: 38.60 CG2 :: 17.01 CD1 :: 14.80 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) 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 :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 62.13 CB :: 36.37 CG1 :: 28.24 CG2 :: 18.32 CD1 :: 10.68 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) 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 :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.92 I 0.05 G 0.02 C Shift Assignments>> CA :: 59.05 CB :: 32.55 CE :: 41.99 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) 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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.29 N 0.23 A 0.21 K 0.15 Y 0.09 C Shift Assignments>> CA :: 54.66 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) 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(0.42) HB :: 1.38(0.25) 1.G18 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 :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.59 L 0.36 Y 0.02 K 0.01 C Shift Assignments>> CA :: 44.33 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.391 HA2 :: 3.717 HA3 :: 3.717 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.LTN20 Overall Status: Residue type LTN not supported. ########################################################################### Overall Results: #Consistent: 15 #Clerical: 3 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 125 #Duplicate: 0 #Unknown: 9 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K2 HZ1 = 7.568(U) 1.K2 HZ2 = 7.568(U) 1.K2 HZ3 = 7.568(U) 1.K9 HZ1 = 7.638(U) 1.K9 HZ2 = 7.638(U) 1.K9 HZ3 = 7.638(U) 1.K16 HZ1 = 7.573(U) 1.K16 HZ2 = 7.573(U) 1.K16 HZ3 = 7.573(U)