Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 W 0.08 C Shift Assignments>> CA :: 57.467 CB :: 27.014 CD1 :: 124.607 CE3 :: 117.397 CZ2 :: 112.033 CZ3 :: 118.560 CH2 :: 125.619 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 :: 8.781 HA :: 4.449 HB2 :: 3.295 HB3 :: 3.363 HD1 :: 7.553 HE1 :: 10.717 HE3 :: 7.497 HZ2 :: 7.544 HZ3 :: 6.994 HH2 :: 7.131 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) N Shift Assignments>> N :: 128.321 NE1 :: 130.196 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I3 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 61.577 CB :: 34.085 CG1 :: 26.385 CG2 :: 64.906(A) CD1 :: 14.981 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 :: 8.459 HA :: 3.835 HB :: 1.898 HG12 :: 1.178 HG13 :: 1.494 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 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 :: 118.242 Ave N Shift Values>> N :: 121.46(4.28) SRO Rule Breaks>> (CA > CG2 : 1.0000) (CB > CG2 : 0.9989) (CG1 > CG2 : 0.9944) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 Q 0.05 V 0.01 C Shift Assignments>> CA :: 57.517 CB :: 25.546 CG :: 31.713 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 :: 8.195 HA :: 4.013 HB2 :: 2.242 HB3 :: 2.135 HG2 :: 2.516 HG3 :: 2.516 HE21 :: 7.601 HE22 :: 6.911 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 :: 116.367 NE2 :: 111.679 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.DIV5 Overall Status: Residue type DIV not supported. 1.I6 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 61.896 CB :: 35.444 CG1 :: 26.695 CG2 :: 15.543 CD1 :: 65.809(A) 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>> HA :: 3.879 HB :: 2.084 HG12 :: 1.466 HG13 :: 1.931 HG21 :: 1.093 HG22 :: 1.093 HG23 :: 1.093 HD11 :: 1.029 HD12 :: 1.029 HD13 :: 1.029 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 :: 114.023 Ave N Shift Values>> N :: 121.46(4.28) SRO Rule Breaks>> (CA > CD1 : 0.9988) (CB > CD1 : 0.9970) (CG1 > CD1 : 0.9935) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 T 0.41 C Shift Assignments>> CA :: 65.423 CB :: 66.065 CG2 :: 18.812 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.209 HA :: 3.845 HB :: 4.387 HG21 :: 1.338 HG22 :: 1.338 HG23 :: 1.338 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 122.383 Ave N Shift Values>> N :: 115.42(4.75) 1.AIB8 Overall Status: Residue type AIB not supported. 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 C 0.19 L 0.06 C Shift Assignments>> CA :: 53.524 CB :: 40.867 CG :: 24.345 CD1 :: 22.842 CD2 :: 20.972 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 :: 7.492 HA :: 4.301 HB2 :: 1.931 HB3 :: 1.671 HG :: 2.016 HD11 :: 0.983 HD12 :: 0.983 HD13 :: 0.983 HD21 :: 0.956 HD22 :: 0.956 HD23 :: 0.956 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 :: 114.546 Ave N Shift Values>> N :: 121.86(3.9) 1.AIB10 Overall Status: Residue type AIB not supported. 1.HYP11 Overall Status: Residue type HYP not supported. 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 P 0.31 Q 0.04 C Shift Assignments>> CA :: 52.602 CB :: 26.388 CG :: 31.420 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 :: 8.466 HA :: 4.526 HB2 :: 2.128 HB3 :: 2.128 HG2 :: 2.516 HG3 :: 2.439 HE21 :: 7.491 HE22 :: 6.728 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 :: 113.085 NE2 :: 110.194 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.AIB13 Overall Status: Residue type AIB not supported. 1.HYP14 Overall Status: Residue type HYP not supported. 1.AIB15 Overall Status: Residue type AIB not supported. 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.97 P 0.02 C Shift Assignments>> CA :: 62.382 CB :: 28.716 CD :: 48.423 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.348 HB2 :: 0.987 HB3 :: 1.947 HD2 :: 3.985 HD3 :: 3.769 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.PHL17 Overall Status: Residue type PHL not supported. ########################################################################### Overall Results: #Consistent: 6 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 6 #Suspicious: 2 C Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 69 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 10 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I3 Typing: Mistyped 1.I3 CG2 = 64.906(A), Expected = 17.53, Std = 1.3600, ChiSquare = 0.0000e+00 1.I3 SRO Rule Break>> CA > CG2 : 1 1.I3 SRO Rule Break>> CB > CG2 : 0.998860398860399 1.I3 SRO Rule Break>> CG1 > CG2 : 0.99435736677116 1.I6 Typing: Mistyped 1.I6 CD1 = 65.809(A), Expected = 13.43, Std = 1.6700, ChiSquare = 0.0000e+00 1.I6 SRO Rule Break>> CA > CD1 : 0.998828353837141 1.I6 SRO Rule Break>> CB > CD1 : 0.997048406139315 1.I6 SRO Rule Break>> CG1 > CD1 : 0.993514915693904