Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.2KT1 Overall Status: Residue type 2KT not supported. 1.DBU2 Overall Status: Residue type DBU not supported. 1.P3 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.98 C Shift Assignments>> CA :: 61.703 CB :: 24.549(A) CG :: 29.446 CD :: 49.638 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.426 HB2 :: 1.963 HB3 :: 1.963 HG2 :: 2.379 HG3 :: 1.963 HD2 :: 3.638 HD3 :: 3.566 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) SRO Rule Breaks>> (CB > CG : 0.9931) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 C 0.03 C Shift Assignments>> CA :: 50.503 CB :: 15.660 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.115 HA :: 4.326 HB1 :: 1.492 HB2 :: 1.492 HB3 :: 1.492 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.DBU5 Overall Status: Residue type DBU not supported. 1.DBU6 Overall Status: Residue type DBU not supported. 1.DAL7 Overall Status: Residue type DAL not supported. 1.DHA8 Overall Status: Residue type DHA not supported. 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.98 W 0.01 C Shift Assignments>> CA :: 58.172 CB :: 27.084 CD1 :: 123.317 CE3 :: 117.416 CZ2 :: 111.398 CZ3 :: 118.508 CH2 :: 121.133 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.103 HA :: 4.468 HB2 :: 3.351 HB3 :: 3.351 HD1 :: 7.203 HE1 :: 10.396 HE3 :: 7.567 HZ2 :: 7.366 HZ3 :: 7.035 HH2 :: 7.127 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.57 S 0.22 C 0.19 C Shift Assignments>> CA :: 64.229 CB :: 65.645 CG2 :: 19.256 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.030 HA :: 3.819 HB :: 4.383 HG21 :: 1.270 HG22 :: 1.270 HG23 :: 1.270 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.24 K 0.21 W 0.16 R 0.16 H 0.12 V 0.07 I 0.01 C Shift Assignments>> CA :: 57.844 CB :: 32.190 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.018 HA :: 3.858 HB2 :: 3.167 HB3 :: 2.847 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.91 I 0.08 C Shift Assignments>> CA :: 62.744 CB :: 34.926 CG1 :: 26.088 CG2 :: 14.012 CD1 :: 9.322 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 :: 8.197 HA :: 3.673 HB :: 1.993 HG12 :: 1.672 HG13 :: 1.054 HG21 :: 0.863 HG22 :: 0.863 HG23 :: 0.863 HD11 :: 0.643 HD12 :: 0.643 HD13 :: 0.643 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.DBU13 Overall Status: Residue type DBU not supported. 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.93 C 0.04 I 0.01 C Shift Assignments>> CA :: 52.007 CB :: 15.126 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.931 HA :: 4.139 HB1 :: 1.483 HB2 :: 1.483 HB3 :: 1.483 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.28 R 0.28 L 0.27 C 0.1 D 0.03 K 0.01 C Shift Assignments>> CA :: 44.078 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.931 HA2 :: 3.890 HA3 :: 3.862 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.49 I 0.32 V 0.18 C Shift Assignments>> CA :: 63.893 CB :: 28.673 CG1 :: 19.313 CG2 :: 18.090 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.270 HA :: 3.775 HB :: 2.301 HG11 :: 1.002 HG12 :: 1.002 HG13 :: 1.002 HG21 :: 0.989 HG22 :: 0.989 HG23 :: 0.989 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) 1.DBU17 Overall Status: Residue type DBU not supported. 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.48 V 0.34 I 0.16 C Shift Assignments>> CA :: 63.830 CB :: 28.970 CG1 :: 19.532 CG2 :: 18.475 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.935 HA :: 3.804 HB :: 2.270 HG11 :: 1.114 HG12 :: 1.114 HG13 :: 1.114 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) 1.DAL19 Overall Status: Residue type DAL not supported. 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.92 C 0.04 I 0.02 C Shift Assignments>> CA :: 52.605 CB :: 15.298 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.671 HA :: 4.051 HB1 :: 1.410 HB2 :: 1.410 HB3 :: 1.410 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.580 CB :: 62.393 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.458 HA :: 4.583 HB2 :: 3.934 HB3 :: 3.840 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.78 C 0.15 G 0.04 L 0.01 C Shift Assignments>> CA :: 52.007 CB :: 42.388 CG :: 23.905 CD1 :: 22.478 CD2 :: 20.221 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.190 HA :: 4.568 HB2 :: 1.694 HB3 :: 1.641 HG :: 1.723 HD11 :: 0.917 HD12 :: 0.917 HD13 :: 0.917 HD21 :: 0.901 HD22 :: 0.901 HD23 :: 0.901 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.21 C 0.17 R 0.16 H 0.16 K 0.15 I 0.07 V 0.02 C Shift Assignments>> CA :: 58.289 CB :: 29.621 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.022 HA :: 4.605 HB2 :: 3.747 HB3 :: 2.605 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) 1.P24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.68 G 0.3 C Shift Assignments>> CA :: 61.493 CB :: 28.987 CG :: 25.178 CD :: 47.316 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.320 HB2 :: 2.318 HB3 :: 2.022 HG2 :: 2.251 HG3 :: 2.092 HD2 :: 3.994 HD3 :: 3.657 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.ABA25 Overall Status: Residue type ABA not supported. 1.DBU26 Overall Status: Residue type DBU not supported. 1.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> L 0.82 K 0.16 C Shift Assignments>> CB :: 29.790 CG :: 22.362 CD :: 26.606 CE :: 39.558 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 :: 8.138 HA :: 4.838 HB2 :: 2.231 HB3 :: 1.593 HG2 :: 1.558 HG3 :: 1.514 HD2 :: 1.822 HD3 :: 1.695 HE2 :: 3.021 HE3 :: 3.021 HZ1 :: 7.813(U) HZ2 :: 7.813(U) HZ3 :: 7.813(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.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.4 K 0.25 H 0.13 R 0.1 W 0.08 C Shift Assignments>> CA :: 53.448 CB :: 33.091 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.049 HA :: 4.433 HB2 :: 3.512 HB3 :: 3.184 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) 1.ABA29 Overall Status: Residue type ABA not supported. 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 59.776 CB :: 60.422 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.213 HA :: 4.179 HB2 :: 3.871 HB3 :: 3.740 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.62 C 0.24 K 0.12 C Shift Assignments>> CA :: 51.611 CB :: 26.941 CG :: 24.751 CD :: 40.625 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.992 HA :: 4.652 HB2 :: 2.179 HB3 :: 1.638 HG2 :: 1.720 HG3 :: 1.637 HD2 :: 3.314 HD3 :: 3.314 HE :: 7.476 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 I 0.41 V 0.03 K 0.02 C Shift Assignments>> CA :: 59.680 CB :: 36.982 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.477 HA :: 4.167 HB2 :: 3.704 HB3 :: 2.949 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) ########################################################################### Overall Results: #Consistent: 18 #Clerical: 1 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 19 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 1 C Shift Results: #Consistent: 62 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 131 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P3 Typing: Suspicious 1.P3 CB = 24.549(A), Expected = 31.81, Std = 1.5400, ChiSquare = 2.4179e-06 1.P3 SRO Rule Break>> CB > CG : 0.993121238177128 1.K27 HZ1 = 7.813(U) 1.K27 HZ2 = 7.813(U) 1.K27 HZ3 = 7.813(U)