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 0.56 C 0.43 C Shift Assignments>> CA :: 62.034 CB :: 38.340 CG1 :: 26.155 CG2 :: 15.450 CD1 :: 11.261 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 :: 8.497 HA :: 4.200 HB :: 1.635 HG12 :: 0.794 HG13 :: 1.052 HG21 :: 0.529 HG22 :: 0.529 HG23 :: 0.529 HD11 :: 0.495 HD12 :: 0.495 HD13 :: 0.495 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 :: 137.516(S) Ave N Shift Values>> N :: 121.46(4.28) 1.H3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.5 H 0.49 C Shift Assignments>> CA :: 56.229 CB :: 27.272 CD2 :: 120.361 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 :: 8.772 HA :: 4.799 HB2 :: 3.077 HB3 :: 3.077 HD1 :: 10.867 HD2 :: 6.964 HE1 :: 8.070 HE2 :: 10.756 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 :: 135.426(S) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.34 I 0.04 C Shift Assignments>> CA :: 64.205 CB :: 33.439 CG1 :: 19.278 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 :: 8.226 HA :: 4.064 HB :: 1.954 HG11 :: 0.576 HG12 :: 0.576 HG13 :: 0.576 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 :: 127.939 Ave N Shift Values>> N :: 121.14(4.54) 1.H5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.5 C 0.49 C Shift Assignments>> CA :: 56.118 CB :: 27.314 CD2 :: 120.717 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 :: 8.472 HA :: 4.684 HB2 :: 3.091 HB3 :: 3.091 HD1 :: 10.882 HD2 :: 6.996 HE1 :: 8.071 HE2 :: 10.773 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 :: 131.078 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 L 0.33 A 0.1 C Shift Assignments>> CA :: 56.661 CB :: 41.022 CG :: 26.173 CD1 :: 21.212 CD2 :: 23.389 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 :: 8.432 HA :: 4.426 HB2 :: 1.287 HB3 :: 1.558 HG :: 1.066 HD11 :: 0.503 HD12 :: 0.503 HD13 :: 0.503 HD21 :: 0.537 HD22 :: 0.537 HD23 :: 0.537 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 :: 134.061 Ave N Shift Values>> N :: 121.86(3.9) 1.Q7 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.97 L 0.01 C Shift Assignments>> CA :: 56.630 CB :: 26.453 CG :: 30.243 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 :: 8.320 HA :: 4.417 HB2 :: 2.051 HB3 :: 2.051 HG2 :: 2.499 HG3 :: 2.422 HE21 :: 8.247 HE22 :: 7.754 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 :: 126.782 NE2 :: 130.651(A) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.46 C Shift Assignments>> CA :: 60.657 CB :: 38.970 CG1 :: 25.925 CG2 :: 15.451 CD1 :: 11.285 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 :: 8.676 HA :: 4.415 HB :: 1.706 HG12 :: 1.119 HG13 :: 0.831 HG21 :: 0.623 HG22 :: 0.623 HG23 :: 0.623 HD11 :: 0.510 HD12 :: 0.510 HD13 :: 0.510 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 :: 133.877 Ave N Shift Values>> N :: 121.46(4.28) 1.NH29 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 4 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 7 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 63 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 1 Error Summary: 1.I2 N = 137.516(S), Expected = 121.46, Std = 4.2800, ChiSquare = 1.7585e-04 1.H3 N = 135.426(S), Expected = 119.69, Std = 4.0000, ChiSquare = 8.3544e-05 1.Q7 NE2 = 130.651(A), Expected = 111.87, Std = 1.7200, ChiSquare = 9.3328e-28