Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 57.398(D) CB :: 63.739(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.121(D) HB2 :: 3.955(D) HB3 :: 3.955(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.V2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 62.572(D) CB :: 32.866(D) CG1 :: 20.502(D) CG2 :: 21.097(D) 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>> HA :: 4.162(D) HB :: 2.082(D) HG11 :: 0.955(D) HG12 :: 0.955(D) HG13 :: 0.955(D) HG21 :: 0.948(D) HG22 :: 0.948(D) HG23 :: 0.948(D) 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) 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CA :: 56.538(D) CB :: 32.811(D) CG :: 24.776(D) CD :: 29.121(D) 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 :: 8.610(D) HA :: 4.288(D) HB2 :: 1.768(D) HB3 :: 1.804(D) HG2 :: 1.433(D) HG3 :: 1.433(D) HD2 :: 1.676(D) HD3 :: 1.676(D) HE2 :: 2.984(D) HE3 :: 2.984(D) 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.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> E 0.76 K 0.12 Q 0.11 C Shift Assignments>> CA :: 56.988(D) CB :: 30.257(D) CG :: 36.235(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.580(D) HA :: 4.250(D) HB2 :: 1.979(D) HB3 :: 2.037(D) HG2 :: 2.288(D) HG3 :: 2.288(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.89 L 0.09 R 0.01 C Shift Assignments>> CA :: 45.386(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.604(D) HA2 :: 3.958(D) HA3 :: 3.958(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.99 C Shift Assignments>> CA :: 53.000(D) CB :: 19.080(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.313(D) HA :: 4.263(D) HB1 :: 1.397(D) HB2 :: 1.397(D) HB3 :: 1.397(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Q7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Q 0.42 K 0.4 E 0.1 R 0.06 C Shift Assignments>> CA :: 56.988(D) CB :: 29.087(D) CG :: 33.805(D) 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 :: 8.498(D) HA :: 4.240(D) HB2 :: 2.003(D) HB3 :: 2.095(D) HG2 :: 2.385(D) HG3 :: 2.385(D) HE21 :: 6.985(D) HE22 :: 7.641(D) 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) 1.R8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.8 G 0.09 K 0.08 C Shift Assignments>> CA :: 56.653(D) CB :: 30.512(D) CG :: 27.054(D) CD :: 43.254(D) 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 :: 8.381(D) HA :: 4.198(D) HB2 :: 1.701(D) HB3 :: 1.701(D) HG2 :: 1.513(D) HG3 :: 1.552(D) HD2 :: 3.107(D) HD3 :: 3.107(D) HE :: 7.162 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) 1.K9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.79 R 0.19 G 0.01 C Shift Assignments>> CA :: 56.301(D) CB :: 32.817(D) CG :: 24.758(D) CD :: 29.098(D) CE :: 42.044(D) 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 :: 8.354(D) HA :: 4.229(D) HB2 :: 1.699(D) HB3 :: 1.699(D) HG2 :: 1.258(D) HG3 :: 1.345(D) HD2 :: 1.608(D) HD3 :: 1.608(D) HE2 :: 2.904(D) HE3 :: 2.904(D) 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.W10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 57.644(D) CB :: 29.608(D) CD1 :: 127.354(D) CE3 :: 120.957(D) CZ2 :: 114.546(D) CZ3 :: 122.065(D) CH2 :: 124.655(D) 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 :: 8.261(D) HA :: 4.602(D) HB2 :: 3.240(D) HB3 :: 3.312(D) HD1 :: 7.262(D) HE1 :: 10.220(D) HE3 :: 7.620(D) HZ2 :: 7.485(D) HZ3 :: 7.142(D) HH2 :: 7.233(D) 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) 1.A11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.98 C Shift Assignments>> CA :: 52.689(D) CB :: 19.357(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.119(D) HA :: 4.146(D) HB1 :: 1.316(D) HB2 :: 1.316(D) HB3 :: 1.316(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.99 C Shift Assignments>> CA :: 52.690(D) CB :: 18.933(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.135(D) HA :: 4.162(D) HB1 :: 1.375(D) HB2 :: 1.375(D) HB3 :: 1.375(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.91 R 0.04 A 0.02 G 0.01 C Shift Assignments>> CA :: 55.544(D) CB :: 42.178(D) CG :: 26.962(D) CD1 :: 23.470(D) CD2 :: 24.912(D) 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 :: 8.181(D) HA :: 4.258(D) HB2 :: 1.581(D) HB3 :: 1.669(D) HG :: 1.653(D) HD11 :: 0.883(D) HD12 :: 0.883(D) HD13 :: 0.883(D) HD21 :: 0.925(D) HD22 :: 0.925(D) HD23 :: 0.925(D) 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) 1.K14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.79 R 0.19 G 0.01 C Shift Assignments>> CA :: 56.293(D) CB :: 32.904(D) CG :: 24.748(D) CD :: 29.108(D) CE :: 42.082(D) 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 :: 8.309(D) HA :: 4.221(D) HB2 :: 1.741(D) HB3 :: 1.800(D) HG2 :: 1.391(D) HG3 :: 1.391(D) HD2 :: 1.656(D) HD3 :: 1.656(D) HE2 :: 2.965(D) HE3 :: 2.965(D) 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.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> E 0.76 Q 0.11 K 0.11 C Shift Assignments>> CA :: 56.684(D) CB :: 30.330(D) CG :: 36.228(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.368(D) HA :: 4.205(D) HB2 :: 1.944(D) HB3 :: 2.024(D) HG2 :: 2.268(D) HG3 :: 2.268(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CA :: 56.480(D) CB :: 32.900(D) CG :: 24.771(D) CD :: 29.116(D) 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 :: 8.419(D) HA :: 4.262(D) HB2 :: 1.784(D) HB3 :: 1.826(D) HG2 :: 1.422(D) HG3 :: 1.422(D) HD2 :: 1.676(D) HD3 :: 1.676(D) HE2 :: 2.983(D) HE3 :: 2.983(D) 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.L17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.91 R 0.04 A 0.02 G 0.01 C Shift Assignments>> CA :: 55.464(D) CB :: 42.103(D) CG :: 26.962(D) CD1 :: 23.347(D) CD2 :: 24.912(D) 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 :: 8.470(D) HA :: 4.331(D) HB2 :: 1.597(D) HB3 :: 1.691(D) HG :: 1.653(D) HD11 :: 0.877(D) HD12 :: 0.877(D) HD13 :: 0.877(D) HD21 :: 0.923(D) HD22 :: 0.923(D) HD23 :: 0.923(D) 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) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.79 L 0.16 R 0.04 C Shift Assignments>> CA :: 44.973(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.582(D) HA2 :: 3.860(D) HA3 :: 3.934(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 18 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 18 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 62 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 132 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S1 CA = 57.398(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2305e-01 1.S1 CB = 63.739(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6712e-01 1.S1 HA = 4.121(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.6945e-01 1.S1 HB2 = 3.955(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.6418e-01 1.S1 HB3 = 3.955(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.9736e-01 1.V2 CA = 62.572(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7713e-01 1.V2 CB = 32.866(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.3944e-01 1.V2 CG1 = 20.502(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.6755e-01 1.V2 CG2 = 21.097(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.1678e-01 1.V2 HA = 4.162(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.6150e-01 1.V2 HB = 2.082(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.4992e-01 1.V2 HG11 = 0.955(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.3068e-01 1.V2 HG12 = 0.955(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.3068e-01 1.V2 HG13 = 0.955(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.3068e-01 1.V2 HG21 = 0.948(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9710e-01 1.V2 HG22 = 0.948(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9710e-01 1.V2 HG23 = 0.948(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9710e-01 1.K3 CA = 56.538(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.5145e-01 1.K3 CB = 32.811(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9059e-01 1.K3 CG = 24.776(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.1964e-01 1.K3 CD = 29.121(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.8150e-01 1.K3 H = 8.610(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.8393e-01 1.K3 HA = 4.288(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6737e-01 1.K3 HB2 = 1.768(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.6172e-01 1.K3 HB3 = 1.804(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.1263e-01 1.K3 HG2 = 1.433(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.0854e-01 1.K3 HG3 = 1.433(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.6690e-01 1.K3 HD2 = 1.676(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.6418e-01 1.K3 HD3 = 1.676(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.2975e-01 1.K3 HE2 = 2.984(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.3624e-01 1.K3 HE3 = 2.984(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.1138e-01 1.E4 CA = 56.988(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.7379e-01 1.E4 CB = 30.257(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.8581e-01 1.E4 CG = 36.235(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.1634e-01 1.E4 H = 8.580(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7176e-01 1.E4 HA = 4.250(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.0000e+00 1.E4 HB2 = 1.979(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.4521e-01 1.E4 HB3 = 2.037(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.3808e-01 1.E4 HG2 = 2.288(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.3169e-01 1.E4 HG3 = 2.288(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.6287e-01 1.G5 CA = 45.386(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.7857e-01 1.G5 H = 8.604(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.7336e-01 1.G5 HA2 = 3.958(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.7413e-01 1.G5 HA3 = 3.958(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.7544e-01 1.A6 CA = 53.000(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4363e-01 1.A6 CB = 19.080(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6949e-01 1.A6 H = 8.313(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5062e-01 1.A6 HA = 4.263(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.9456e-01 1.A6 HB1 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.A6 HB2 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.A6 HB3 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.Q7 CA = 56.988(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.4514e-01 1.Q7 CB = 29.087(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.5487e-01 1.Q7 CG = 33.805(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.6766e-01 1.Q7 H = 8.498(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3751e-01 1.Q7 HA = 4.240(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4564e-01 1.Q7 HB2 = 2.003(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.5088e-01 1.Q7 HB3 = 2.095(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.8881e-01 1.Q7 HG2 = 2.385(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.0976e-01 1.Q7 HG3 = 2.385(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.4322e-01 1.Q7 HE21 = 6.985(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.7094e-01 1.Q7 HE22 = 7.641(D), Expected = 7.02, Std = 0.4400, ChiSquare = 1.5814e-01 1.R8 CA = 56.653(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.5961e-01 1.R8 CB = 30.512(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.1818e-01 1.R8 CG = 27.054(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.9657e-01 1.R8 CD = 43.254(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.1493e-01 1.R8 H = 8.381(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.1720e-01 1.R8 HA = 4.198(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.2452e-01 1.R8 HB2 = 1.701(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.4168e-01 1.R8 HB3 = 1.701(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.3311e-01 1.R8 HG2 = 1.513(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.3280e-01 1.R8 HG3 = 1.552(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.6699e-01 1.R8 HD2 = 3.107(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.5680e-01 1.R8 HD3 = 3.107(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.7852e-01 1.K9 CA = 56.301(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6799e-01 1.K9 CB = 32.817(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.8790e-01 1.K9 CG = 24.758(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.0701e-01 1.K9 CD = 29.098(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9833e-01 1.K9 CE = 42.044(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.5103e-01 1.K9 H = 8.354(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8460e-01 1.K9 HA = 4.229(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2576e-01 1.K9 HB2 = 1.699(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.4594e-01 1.K9 HB3 = 1.699(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.7930e-01 1.K9 HG2 = 1.258(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.6664e-01 1.K9 HG3 = 1.345(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.8575e-01 1.K9 HD2 = 1.608(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.9275e-01 1.K9 HD3 = 1.608(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.7099e-01 1.K9 HE2 = 2.904(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.3289e-01 1.K9 HE3 = 2.904(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.7607e-01 1.W10 CA = 57.644(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.9505e-01 1.W10 CB = 29.608(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.4148e-01 1.W10 CD1 = 127.354(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.4465e-01 1.W10 CE3 = 120.957(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.6844e-01 1.W10 CZ2 = 114.546(D), Expected = 114.26, Std = 1.1200, ChiSquare = 7.9845e-01 1.W10 CZ3 = 122.065(D), Expected = 121.35, Std = 1.5300, ChiSquare = 6.4027e-01 1.W10 CH2 = 124.655(D), Expected = 123.86, Std = 1.4200, ChiSquare = 5.7558e-01 1.W10 H = 8.261(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.7072e-01 1.W10 HA = 4.602(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.8300e-01 1.W10 HB2 = 3.240(D), Expected = 3.19, Std = 0.3500, ChiSquare = 8.8640e-01 1.W10 HB3 = 3.312(D), Expected = 3.12, Std = 0.3600, ChiSquare = 5.9380e-01 1.W10 HD1 = 7.262(D), Expected = 7.14, Std = 0.3600, ChiSquare = 7.3469e-01 1.W10 HE1 = 10.220(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.3201e-01 1.W10 HE3 = 7.620(D), Expected = 7.31, Std = 0.4100, ChiSquare = 4.4959e-01 1.W10 HZ2 = 7.485(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.3446e-01 1.W10 HZ3 = 7.142(D), Expected = 6.86, Std = 0.4000, ChiSquare = 4.8081e-01 1.W10 HH2 = 7.233(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.1652e-01 1.A11 CA = 52.689(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.1982e-01 1.A11 CB = 19.357(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4961e-01 1.A11 H = 8.119(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9261e-01 1.A11 HA = 4.146(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.9556e-01 1.A11 HB1 = 1.316(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A11 HB2 = 1.316(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A11 HB3 = 1.316(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A12 CA = 52.690(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.2021e-01 1.A12 CB = 18.933(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6644e-01 1.A12 H = 8.135(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1373e-01 1.A12 HA = 4.162(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2375e-01 1.A12 HB1 = 1.375(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2340e-01 1.A12 HB2 = 1.375(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2340e-01 1.A12 HB3 = 1.375(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2340e-01 1.L13 CA = 55.544(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7154e-01 1.L13 CB = 42.178(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4402e-01 1.L13 CG = 26.962(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.6859e-01 1.L13 CD1 = 23.470(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.3177e-01 1.L13 CD2 = 24.912(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.1211e-01 1.L13 H = 8.181(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3991e-01 1.L13 HA = 4.258(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.9505e-01 1.L13 HB2 = 1.581(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.3203e-01 1.L13 HB3 = 1.669(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.7896e-01 1.L13 HG = 1.653(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6477e-01 1.L13 HD11 = 0.883(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3479e-01 1.L13 HD12 = 0.883(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3479e-01 1.L13 HD13 = 0.883(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3479e-01 1.L13 HD21 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.L13 HD22 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.L13 HD23 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.K14 CA = 56.293(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6522e-01 1.K14 CB = 32.904(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4893e-01 1.K14 CG = 24.748(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.0000e-01 1.K14 CD = 29.108(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9100e-01 1.K14 CE = 42.082(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.1487e-01 1.K14 H = 8.309(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4278e-01 1.K14 HA = 4.221(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.1133e-01 1.K14 HB2 = 1.741(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.7603e-01 1.K14 HB3 = 1.800(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.2414e-01 1.K14 HG2 = 1.391(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.3563e-01 1.K14 HG3 = 1.391(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.8358e-01 1.K14 HD2 = 1.656(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.3438e-01 1.K14 HD3 = 1.656(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.9907e-01 1.K14 HE2 = 2.965(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.1278e-01 1.K14 HE3 = 2.965(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.8332e-01 1.E15 CA = 56.684(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.6089e-01 1.E15 CB = 30.330(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.5241e-01 1.E15 CG = 36.228(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2101e-01 1.E15 H = 8.368(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4865e-01 1.E15 HA = 4.205(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.1260e-01 1.E15 HB2 = 1.944(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.1742e-01 1.E15 HB3 = 2.024(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.8248e-01 1.E15 HG2 = 2.268(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.9240e-01 1.E15 HG3 = 2.268(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.3479e-01 1.K16 CA = 56.480(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3083e-01 1.K16 CB = 32.900(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5072e-01 1.K16 CG = 24.771(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.1613e-01 1.K16 CD = 29.116(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.8515e-01 1.K16 H = 8.419(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.0271e-01 1.K16 HA = 4.262(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8549e-01 1.K16 HB2 = 1.784(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.8723e-01 1.K16 HB3 = 1.826(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.5009e-01 1.K16 HG2 = 1.422(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.4148e-01 1.K16 HG3 = 1.422(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.9707e-01 1.K16 HD2 = 1.676(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.6418e-01 1.K16 HD3 = 1.676(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.2975e-01 1.K16 HE2 = 2.983(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.4021e-01 1.K16 HE3 = 2.983(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.1511e-01 1.L17 CA = 55.464(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.4162e-01 1.L17 CB = 42.103(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1233e-01 1.L17 CG = 26.962(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.6859e-01 1.L17 CD1 = 23.347(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.8785e-01 1.L17 CD2 = 24.912(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.1211e-01 1.L17 H = 8.470(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.1196e-01 1.L17 HA = 4.331(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.8133e-01 1.L17 HB2 = 1.597(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.6950e-01 1.L17 HB3 = 1.691(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.3479e-01 1.L17 HG = 1.653(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6477e-01 1.L17 HD11 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L17 HD12 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L17 HD13 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L17 HD21 = 0.923(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0572e-01 1.L17 HD22 = 0.923(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0572e-01 1.L17 HD23 = 0.923(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0572e-01 1.G18 CA = 44.973(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.7845e-01 1.G18 H = 8.582(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9824e-01 1.G18 HA2 = 3.860(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.6624e-01 1.G18 HA3 = 3.934(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.2678e-01