Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.R1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.44 C Shift Assignments>> CA :: 53.122 CB :: 28.634 CG :: 23.916 CD :: 40.682 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.466 HA :: 4.077 HB2 :: 1.986 HB3 :: 1.986 HG2 :: 1.707 HG3 :: 1.707 HD2 :: 3.262 HD3 :: 3.262 HE :: 7.224 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> NE :: 84.220 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.59 R 0.16 Y 0.14 C 0.08 G 0.01 C Shift Assignments>> CB :: 42.094 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.995 HA :: 4.975 HB2 :: 3.021 HB3 :: 3.266 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.164 Ave N Shift Values>> N :: 120.17(4.64) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.43 K 0.37 C 0.16 R 0.02 C Shift Assignments>> CB :: 41.123 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.171 HA :: 4.975 HB2 :: 2.966 HB3 :: 3.081 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.863 Ave N Shift Values>> N :: 120.17(4.64) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.64 Y 0.15 R 0.11 C 0.07 C Shift Assignments>> CA :: 41.947 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.444 HA2 :: 4.506 HA3 :: 3.659 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.919 Ave N Shift Values>> N :: 109.67(3.87) 1.Y5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 M 0.3 K 0.14 Y 0.1 H 0.01 R 0.01 C Shift Assignments>> CA :: 55.736 CB :: 35.741 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.499 HA :: 4.668 HB2 :: 3.038 HB3 :: 3.038 HD1 :: 7.208 HD2 :: 7.208 HE1 :: 6.890 HE2 :: 6.890 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.142 Ave N Shift Values>> N :: 120.52(4.2) 1.K6 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 55.536 CB :: 29.492 CG :: 22.481 CD :: 26.515 CE :: 39.507 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 :: 8.624 HA :: 3.869 HB2 :: 1.749 HB3 :: 1.844 HG2 :: 1.067 HG3 :: 1.008 HD2 :: 1.589 HD3 :: 1.589 HE2 :: 2.939 HE3 :: 2.939 HZ1 :: 7.589(U) HZ2 :: 7.589(U) HZ3 :: 7.589(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) 1.M7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 K 0.19 C Shift Assignments>> CA :: 51.962 CB :: 30.978 CG :: 29.263 CE :: 22.668(S) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.901 HA :: 4.462 HB2 :: 2.032 HB3 :: 1.902 HG2 :: 2.421 HG3 :: 2.378 HE1 :: 1.943 HE2 :: 1.943 HE3 :: 1.943 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.483 Ave N Shift Values>> N :: 120.09(3.57) 1.C8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 K 0.31 C 0.11 Y 0.09 G 0.04 C Shift Assignments>> CA :: 53.936 CB :: 42.577 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.654 HA :: 4.608 HB2 :: 3.384 HB3 :: 2.891 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.673 Ave N Shift Values>> N :: 120.17(4.64) 1.H9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 H 0.14 C Shift Assignments>> CA :: 50.644 CB :: 26.121 CD2 :: 118.095 CE1 :: 133.892 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 :: 8.921 HA :: 5.240 HB2 :: 3.280 HB3 :: 3.280 HD2 :: 7.415 HE1 :: 8.750 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 :: 124.428 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.HYP10 Overall Status: Residue type HYP not supported. 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 Y 0.31 C 0.22 R 0.04 C Shift Assignments>> CA :: 54.582 CB :: 41.087 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.625 HA :: 4.600 HB2 :: 3.341 HB3 :: 3.170 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 127.756 Ave N Shift Values>> N :: 120.17(4.64) ########################################################################### Overall Results: #Consistent: 8 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 9 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 10 #Suspicious: 0 C Shift Results: #Consistent: 25 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 61 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K6 Typing: Mistyped 1.K6 HZ1 = 7.589(U) 1.K6 HZ2 = 7.589(U) 1.K6 HZ3 = 7.589(U) 1.M7 CE = 22.668(S), Expected = 17.07, Std = 1.5800, ChiSquare = 3.9555e-04