Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.I2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> I 0.51 C 0.48 C Shift Assignments>> CA :: 61.934 CB :: 38.213 CG1 :: 25.994 CG2 :: 15.424 CD1 :: 11.142 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 :: 8.512 HA :: 4.227 HB :: 1.657 HG12 :: 0.816 HG13 :: 1.081 HG21 :: 0.552 HG22 :: 0.552 HG23 :: 0.552 HD11 :: 0.496 HD12 :: 0.496 HD13 :: 0.496 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) N Shift Assignments>> N :: 137.429(S) Ave N Shift Values>> N :: 121.46(4.28) 1.H3 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> L 0.27 Q 0.18 C 0.18 H 0.11 K 0.09 E 0.08 I 0.04 C Shift Assignments>> CA :: 56.323 CB :: 27.294 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 :: 8.862 HA :: 4.737 HB2 :: 3.047 HB3 :: 3.115 HD2 :: 6.962 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) N Shift Assignments>> N :: 136.549(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.02 I 0.02 C Shift Assignments>> CA :: 53.997 CB :: 17.791 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.000 HA :: 4.364 HB1 :: 1.263 HB2 :: 1.263 HB3 :: 1.263 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.312 Ave N Shift Values>> N :: 123.23(3.54) 1.H5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.26 Q 0.19 C 0.18 H 0.12 K 0.1 E 0.08 I 0.04 C Shift Assignments>> CA :: 56.290 CB :: 27.364 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 :: 8.565 HA :: 4.731 HB2 :: 3.053 HB3 :: 3.104 HD2 :: 6.997 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.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 L 0.32 A 0.09 C Shift Assignments>> CA :: 56.723 CB :: 40.647 CG :: 25.899 CD1 :: 21.387 CD2 :: 23.270 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 :: 8.083 HA :: 4.356 HB2 :: 1.319 HB3 :: 1.604 HG :: 1.147 HD11 :: 0.534 HD12 :: 0.534 HD13 :: 0.534 HD21 :: 0.558 HD22 :: 0.558 HD23 :: 0.558 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) N Shift Assignments>> N :: 128.221 Ave N Shift Values>> N :: 121.86(3.9) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 K 0.22 C Shift Assignments>> CA :: 56.329 CB :: 26.809 CG :: 30.199 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 :: 8.603 HA :: 4.516 HB2 :: 2.073 HB3 :: 2.006 HG3 :: 2.478 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 :: 130.954 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.229 CB :: 17.914 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.278 HA :: 4.452 HB1 :: 1.328 HB2 :: 1.328 HB3 :: 1.328 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.861 Ave N Shift Values>> N :: 123.23(3.54) 1.K9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.59 K 0.39 C Shift Assignments>> CA :: 56.668 CB :: 31.709 CG :: 23.634 CD :: 27.520 CE :: 42.348 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 :: 8.439 HA :: 4.386 HB3 :: 1.635 HG3 :: 1.084 HD3 :: 1.341 HE3 :: 2.706 HZ1 :: 5.514(U) HZ2 :: 5.514(U) HZ3 :: 5.514(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) N Shift Assignments>> N :: 131.119 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 L 0.31 A 0.06 C Shift Assignments>> CA :: 57.190 CB :: 40.692 CG :: 25.900 CD1 :: 21.379 CD2 :: 23.308 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 :: 8.509 HA :: 4.386 HB2 :: 1.588 HB3 :: 1.313 HG :: 1.138 HD11 :: 0.525 HD12 :: 0.525 HD13 :: 0.525 HD21 :: 0.556 HD22 :: 0.556 HD23 :: 0.556 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) N Shift Assignments>> N :: 133.822 Ave N Shift Values>> N :: 121.86(3.9) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.28 Q 0.18 C 0.18 H 0.11 K 0.09 E 0.08 I 0.04 C Shift Assignments>> CA :: 56.257 CB :: 27.302 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 :: 8.282 HA :: 4.734 HB3 :: 3.100 HD2 :: 7.003 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.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 V 0.36 C Shift Assignments>> CA :: 63.924 CB :: 33.745 CG1 :: 18.344 CG2 :: 19.665 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 :: 8.566 HA :: 4.282 HB :: 1.989 HG11 :: 0.570 HG12 :: 0.570 HG13 :: 0.570 HG21 :: 0.603 HG22 :: 0.603 HG23 :: 0.603 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) N Shift Assignments>> N :: 133.103 Ave N Shift Values>> N :: 121.14(4.54) 1.Q13 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.69 K 0.29 C Shift Assignments>> CA :: 56.514 CB :: 26.460 CG :: 30.225 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 :: 8.203 HA :: 4.413 HB3 :: 2.073 HG2 :: 2.433 HG3 :: 2.511 HE21 :: 8.261 HE22 :: 7.771 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 :: 126.613 NE2 :: 130.658(A) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.43 C Shift Assignments>> CA :: 60.595 CB :: 38.985 CG1 :: 25.796 CG2 :: 15.462 CD1 :: 11.145 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 :: 8.753 HA :: 4.456 HB :: 1.732 HG12 :: 0.856 HG13 :: 1.139 HG21 :: 0.639 HG22 :: 0.639 HG23 :: 0.639 HD11 :: 0.522 HD12 :: 0.522 HD13 :: 0.522 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) N Shift Assignments>> N :: 134.535 Ave N Shift Values>> N :: 121.46(4.28) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 9 #Clerical: 1 #Suspicious: 1 #Anomalous: 2 #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: 45 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 95 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 Error Summary: 1.I2 N = 137.429(S), Expected = 121.46, Std = 4.2800, ChiSquare = 1.9066e-04 1.H3 N = 136.549(A), Expected = 119.69, Std = 4.0000, ChiSquare = 2.5006e-05 1.K9 HZ1 = 5.514(U) 1.K9 HZ2 = 5.514(U) 1.K9 HZ3 = 5.514(U) 1.Q13 NE2 = 130.658(A), Expected = 111.87, Std = 1.7200, ChiSquare = 8.9238e-28