Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.T2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.91 C 0.08 C Shift Assignments>> CA :: 62.309 CB :: 69.914 CG2 :: 21.674 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 :: 8.348(D) HA :: 4.270(D) HB :: 4.112(D) HG21 :: 1.185(D) HG22 :: 1.185(D) HG23 :: 1.185(D) 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) 1.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.64 C 0.35 C Shift Assignments>> CA :: 62.077 CB :: 32.926 CG1 :: 20.491 CG2 :: 21.058 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 :: 8.404(D) HA :: 4.103(D) HB :: 2.020(D) HG11 :: 0.925(D) HG12 :: 0.925(D) HG13 :: 0.925(D) HG21 :: 0.893(D) HG22 :: 0.893(D) HG23 :: 0.893(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.N4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.25 I 0.25 Y 0.2 F 0.13 C 0.07 D 0.04 L 0.01 C Shift Assignments>> CB :: 38.698 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.723(D) HA :: 4.962 HB2 :: 2.845(D) HB3 :: 2.715(D) HD21 :: 7.054(D) HD22 :: 7.789(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.P5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 63.541 CB :: 32.285 CG :: 27.315 CD :: 50.879 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 :: 4.387(D) HB2 :: 2.294(D) HB3 :: 1.913(D) HG2 :: 2.019(D) HG3 :: 2.019(D) HD2 :: 3.868(D) HD3 :: 3.764(D) 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.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.7 C 0.29 C Shift Assignments>> CA :: 61.829 CB :: 38.228 CG1 :: 27.864 CG2 :: 17.286 CD1 :: 12.689 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 :: 8.230(D) HA :: 3.966(D) HB :: 1.761(D) HG12 :: 1.500 HG13 :: 1.158 HG21 :: 0.686(D) HG22 :: 0.686(D) HG23 :: 0.686(D) HD11 :: 0.856 HD12 :: 0.856 HD13 :: 0.856 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) 1.I7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.67 C 0.32 C Shift Assignments>> CA :: 61.134 CB :: 38.225 CG1 :: 27.234 CG2 :: 17.349 CD1 :: 12.344 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 :: 8.042(D) HA :: 4.051(D) HB :: 1.812(D) HG12 :: 1.385(D) HG13 :: 1.168(D) HG21 :: 0.825(D) HG22 :: 0.825(D) HG23 :: 0.825(D) HD11 :: 0.810 HD12 :: 0.810 HD13 :: 0.810 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) 1.Y8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 58.787 CB :: 38.753 CD1 :: 133.170 CD2 :: 133.170 CE1 :: 118.221 CE2 :: 118.221 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 :: 8.370(D) HA :: 4.425(D) HB2 :: 3.034(D) HB3 :: 2.902(D) HD1 :: 7.114(D) HD2 :: 7.114(D) HE1 :: 6.798(D) HE2 :: 6.798(D) 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) 1.A9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 52.912 CB :: 19.099 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.250(D) HA :: 4.225(D) HB1 :: 1.386(D) HB2 :: 1.386(D) HB3 :: 1.386(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.64 C 0.3 R 0.03 A 0.01 C Shift Assignments>> CA :: 55.517 CB :: 42.191 CG :: 27.020 CD1 :: 24.971 CD2 :: 23.504 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 :: 8.127(D) HA :: 4.282(D) HB2 :: 1.597(D) HB3 :: 1.678(D) HG :: 1.663 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 HD21 :: 0.888 HD22 :: 0.888 HD23 :: 0.888 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.R11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.52 C 0.42 K 0.05 C Shift Assignments>> CA :: 56.389 CB :: 30.644 CG :: 27.016 CD :: 43.312 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 :: 8.318(D) HA :: 4.318(D) HB2 :: 1.865(D) HB3 :: 1.781(D) HG2 :: 1.651(D) HG3 :: 1.651(D) HD2 :: 3.156(D) HD3 :: 3.156(D) HE :: 7.252(D) 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.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.823 CB :: 63.654 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.319(D) HA :: 4.341(D) HB2 :: 3.892(D) HB3 :: 3.820(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.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.46 C 0.42 R 0.11 C Shift Assignments>> CA :: 56.897 CB :: 32.820 CG :: 24.810 CD :: 29.156 CE :: 42.096 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 :: 8.411(D) HA :: 4.252(D) HB2 :: 1.844(D) HB3 :: 1.776(D) HG2 :: 1.461 HG3 :: 1.395 HD2 :: 1.672(D) HD3 :: 1.672(D) HE2 :: 2.980(D) HE3 :: 2.980(D) HZ1 :: 7.615(U) HZ2 :: 7.615(U) HZ3 :: 7.615(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.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.33 L 0.18 N 0.17 F 0.1 Y 0.07 C 0.06 K 0.04 C Shift Assignments>> CA :: 54.070 CB :: 40.667 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.328(D) HA :: 4.595(D) HB2 :: 2.801(D) HB3 :: 2.639(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.63 C 0.29 R 0.03 A 0.02 C Shift Assignments>> CA :: 55.517 CB :: 42.023 CG :: 27.008 CD1 :: 25.133 CD2 :: 23.111 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 :: 8.357(D) HA :: 4.279(D) HB2 :: 1.582(D) HB3 :: 1.655(D) HG :: 1.640 HD11 :: 0.933 HD12 :: 0.933 HD13 :: 0.933 HD21 :: 0.854 HD22 :: 0.854 HD23 :: 0.854 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.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.51 C 0.43 K 0.04 C Shift Assignments>> CA :: 56.645 CB :: 30.438 CG :: 27.065 CD :: 43.346 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 :: 8.291(D) HA :: 4.195(D) HB2 :: 1.761(D) HB3 :: 1.761(D) HG2 :: 1.564(D) HG3 :: 1.611(D) HD2 :: 3.172(D) HD3 :: 3.172(D) HE :: 7.396(D) 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.H17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> H 0.62 C 0.37 C Shift Assignments>> CA :: 55.154 CB :: 28.955 CD2 :: 120.182 CE1 :: 136.283 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 :: 8.405(D) HA :: 4.652(D) HB2 :: 3.251(D) HB3 :: 3.122(D) HD2 :: 7.269(D) HE1 :: 8.608(D) 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.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.97 C 0.02 C Shift Assignments>> CA :: 52.534 CB :: 19.232 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.380(D) HA :: 4.276(D) HB1 :: 1.330(D) HB2 :: 1.330(D) HB3 :: 1.330(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.66 C 0.33 C Shift Assignments>> CA :: 58.111 CB :: 39.605 CD1 :: 132.001 CD2 :: 132.001 CE1 :: 131.653 CE2 :: 131.653 CZ :: 130.113 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.509(D) HA :: 4.576(D) HB2 :: 3.124 HB3 :: 3.064(D) HD1 :: 7.282(D) HD2 :: 7.282(D) HE1 :: 7.361(D) HE2 :: 7.361(D) HZ :: 7.302 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.54 C 0.39 K 0.05 C Shift Assignments>> CA :: 55.717 CB :: 30.760 CG :: 27.064 CD :: 43.312 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 :: 8.384(D) HA :: 4.213(D) HB2 :: 1.642(D) HB3 :: 1.795(D) HG2 :: 1.556(D) HG3 :: 1.556(D) HD2 :: 3.149(D) HD3 :: 3.149(D) HE :: 7.216(D) 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.NH221 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 19 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 19 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 74 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 27 #Duplicate: 123 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.T2 H = 8.348(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.6171e-01 1.T2 HA = 4.270(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.9223e-01 1.T2 HB = 4.112(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.6048e-01 1.T2 HG21 = 1.185(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4488e-01 1.T2 HG22 = 1.185(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4488e-01 1.T2 HG23 = 1.185(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4488e-01 1.V3 H = 8.404(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.6489e-01 1.V3 HA = 4.103(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.8076e-01 1.V3 HB = 2.020(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.0052e-01 1.V3 HG11 = 0.925(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1482e-01 1.V3 HG12 = 0.925(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1482e-01 1.V3 HG13 = 0.925(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1482e-01 1.V3 HG21 = 0.893(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.3978e-01 1.V3 HG22 = 0.893(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.3978e-01 1.V3 HG23 = 0.893(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.3978e-01 1.N4 H = 8.723(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.4323e-01 1.N4 HB2 = 2.845(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.1011e-01 1.N4 HB3 = 2.715(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.1553e-01 1.N4 HD21 = 7.054(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.3745e-01 1.N4 HD22 = 7.789(D), Expected = 7.14, Std = 0.4900, ChiSquare = 1.8534e-01 1.P5 HA = 4.387(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.6858e-01 1.P5 HB2 = 2.294(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.4092e-01 1.P5 HB3 = 1.913(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.0904e-01 1.P5 HG2 = 2.019(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.7404e-01 1.P5 HG3 = 2.019(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.1839e-01 1.P5 HD2 = 3.868(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.3338e-01 1.P5 HD3 = 3.764(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.9294e-01 1.I6 H = 8.230(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4139e-01 1.I6 HA = 3.966(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.0236e-01 1.I6 HB = 1.761(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.4776e-01 1.I6 HG21 = 0.686(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I6 HG22 = 0.686(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I6 HG23 = 0.686(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I7 H = 8.042(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.2634e-01 1.I7 HA = 4.051(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.1781e-01 1.I7 HB = 1.812(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.1214e-01 1.I7 HG12 = 1.385(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.9294e-01 1.I7 HG13 = 1.168(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.5721e-01 1.I7 HG21 = 0.825(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.I7 HG22 = 0.825(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.I7 HG23 = 0.825(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.Y8 H = 8.370(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.4539e-01 1.Y8 HA = 4.425(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.1431e-01 1.Y8 HB2 = 3.034(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.3752e-01 1.Y8 HB3 = 2.902(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.7369e-01 1.Y8 HD1 = 7.114(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.3966e-01 1.Y8 HD2 = 7.114(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.3966e-01 1.Y8 HE1 = 6.798(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.7004e-01 1.Y8 HE2 = 6.798(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.0201e-01 1.A9 H = 8.250(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3359e-01 1.A9 HA = 4.225(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3660e-01 1.A9 HB1 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A9 HB2 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A9 HB3 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.L10 H = 8.127(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.7409e-01 1.L10 HA = 4.282(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.3556e-01 1.L10 HB2 = 1.597(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.6950e-01 1.L10 HB3 = 1.678(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.6074e-01 1.R11 H = 8.318(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.9825e-01 1.R11 HA = 4.318(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.6879e-01 1.R11 HB2 = 1.865(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.8118e-01 1.R11 HB3 = 1.781(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.4021e-01 1.R11 HG2 = 1.651(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.6418e-01 1.R11 HG3 = 1.651(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.0190e-01 1.R11 HD2 = 3.156(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.8076e-01 1.R11 HD3 = 3.156(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.2947e-01 1.R11 HE = 7.252(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.1427e-01 1.S12 H = 8.319(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4730e-01 1.S12 HA = 4.341(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.2822e-01 1.S12 HB2 = 3.892(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.6172e-01 1.S12 HB3 = 3.820(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1153e-01 1.K13 H = 8.411(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.1262e-01 1.K13 HA = 4.252(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6737e-01 1.K13 HB2 = 1.844(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.9795e-01 1.K13 HB3 = 1.776(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.9393e-01 1.K13 HD2 = 1.672(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7808e-01 1.K13 HD3 = 1.672(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.4346e-01 1.K13 HE2 = 2.980(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.5216e-01 1.K13 HE3 = 2.980(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.2634e-01 1.K13 HZ1 = 7.615(U) 1.K13 HZ2 = 7.615(U) 1.K13 HZ3 = 7.615(U) 1.D14 H = 8.328(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.7524e-01 1.D14 HA = 4.595(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.8753e-01 1.D14 HB2 = 2.801(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.5539e-01 1.D14 HB3 = 2.639(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4021e-01 1.L15 H = 8.357(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4509e-01 1.L15 HA = 4.279(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.3049e-01 1.L15 HB2 = 1.582(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.3437e-01 1.L15 HB3 = 1.655(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.0766e-01 1.R16 H = 8.291(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.3337e-01 1.R16 HA = 4.195(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.1944e-01 1.R16 HB2 = 1.761(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.1447e-01 1.R16 HB3 = 1.761(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.9715e-01 1.R16 HG2 = 1.564(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.8227e-01 1.R16 HG3 = 1.611(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.0659e-01 1.R16 HD2 = 3.172(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.2847e-01 1.R16 HD3 = 3.172(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.8184e-01 1.R16 HE = 7.396(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.9493e-01 1.H17 H = 8.405(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.0828e-01 1.H17 HA = 4.652(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.2219e-01 1.H17 HB2 = 3.251(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.7489e-01 1.H17 HB3 = 3.122(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.2915e-01 1.H17 HD2 = 7.269(D), Expected = 7.00, Std = 0.4300, ChiSquare = 5.3159e-01 1.H17 HE1 = 8.608(D), Expected = 7.95, Std = 0.4800, ChiSquare = 1.7043e-01 1.A18 H = 8.380(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6418e-01 1.A18 HA = 4.276(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.7099e-01 1.A18 HB1 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A18 HB2 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A18 HB3 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.F19 H = 8.509(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.3605e-01 1.F19 HA = 4.576(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.2452e-01 1.F19 HB3 = 3.064(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.3762e-01 1.F19 HD1 = 7.282(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7391e-01 1.F19 HD2 = 7.282(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7391e-01 1.F19 HE1 = 7.361(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.6470e-01 1.F19 HE2 = 7.361(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.7988e-01 1.R20 H = 8.384(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.1338e-01 1.R20 HA = 4.213(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.4999e-01 1.R20 HB2 = 1.642(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.8359e-01 1.R20 HB3 = 1.795(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.0052e-01 1.R20 HG2 = 1.556(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.5865e-01 1.R20 HG3 = 1.556(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.5600e-01 1.R20 HD2 = 3.149(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.0382e-01 1.R20 HD3 = 3.149(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.5051e-01 1.R20 HE = 7.216(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.7024e-01