Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.F1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 56.076(D) CB :: 39.238(D) CD1 :: 132.667(D) CD2 :: 132.667(D) CE1 :: 131.650(D) CE2 :: 131.650(D) CZ :: 130.223(D) 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>> HA :: 4.506(D) HB2 :: 3.263(D) HB3 :: 3.263(D) HD1 :: 7.476(D) HD2 :: 7.476(D) HE1 :: 7.343(D) HE2 :: 7.343(D) HZ :: 7.264(D) 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.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.817(D) CB :: 32.003(D) CG :: 27.458(D) CD :: 50.438(D) 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 :: 4.514(D) HB2 :: 1.844(D) HB3 :: 2.270(D) HG2 :: 1.736(D) HG3 :: 1.906(D) HD2 :: 2.756(D) HD3 :: 3.599(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.I3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 60.755(D) CB :: 39.718(D) CG1 :: 27.459(D) CG2 :: 17.913(D) CD1 :: 13.420(D) 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 :: 7.757(D) HA :: 4.361(D) HB :: 1.907(D) HG12 :: 1.177(D) HG13 :: 1.517(D) HG21 :: 0.949(D) HG22 :: 0.949(D) HG23 :: 0.949(D) HD11 :: 0.889(D) HD12 :: 0.889(D) HD13 :: 0.889(D) 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.T4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 1 C Shift Assignments>> CA :: 61.726(D) CB :: 69.810(D) CG2 :: 21.665(D) 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 :: 8.210(D) HA :: 4.430(D) HB :: 4.211(D) HG21 :: 1.194(D) HG22 :: 1.194(D) HG23 :: 1.194(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.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 62.700(D) CB :: 32.896(D) CG1 :: 20.911(D) CG2 :: 20.898(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>> H :: 8.167(D) HA :: 4.119(D) HB :: 2.114(D) HG11 :: 0.942(D) HG12 :: 0.942(D) HG13 :: 0.942(D) HG21 :: 0.953(D) HG22 :: 0.953(D) HG23 :: 0.953(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.G6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.89 L 0.08 C Shift Assignments>> CA :: 45.572(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.444(D) HA2 :: 3.870(D) HA3 :: 3.998(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.231(D) CB :: 39.097(D) CG1 :: 27.518(D) CG2 :: 17.736(D) CD1 :: 13.420(D) 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 :: 7.819(D) HA :: 4.182(D) HB :: 1.867(D) HG12 :: 1.194(D) HG13 :: 1.472(D) HG21 :: 0.891(D) HG22 :: 0.891(D) HG23 :: 0.891(D) HD11 :: 0.885(D) HD12 :: 0.885(D) HD13 :: 0.885(D) 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.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 62.417(D) CB :: 32.910(D) CG1 :: 21.347(D) CG2 :: 21.476(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>> H :: 7.953(D) HA :: 4.107(D) HB :: 2.075(D) HG11 :: 0.914(D) HG12 :: 0.914(D) HG13 :: 0.914(D) HG21 :: 0.938(D) HG22 :: 0.938(D) HG23 :: 0.938(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.M9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.99 C Shift Assignments>> CB :: 32.247(D) CG :: 32.463(D) CE :: 17.395(D) 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 :: 8.523(D) HA :: 4.681(D) HB2 :: 2.015(D) HB3 :: 2.079(D) HG2 :: 2.563(D) HG3 :: 2.612(D) HE1 :: 2.059(D) HE2 :: 2.059(D) HE3 :: 2.059(D) 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) 1.P10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.760(D) CB :: 31.614(D) CG :: 27.809(D) CD :: 50.632(D) 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 :: 4.474(D) HB2 :: 1.971(D) HB3 :: 2.259(D) HG2 :: 1.964(D) HG3 :: 2.083(D) HD2 :: 3.692(D) HD3 :: 3.897(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.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.76 R 0.22 G 0.01 C Shift Assignments>> CA :: 58.831(D) CB :: 32.916(D) CG :: 25.431(D) CD :: 29.291(D) CE :: 42.085(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 :: 8.389(D) HA :: 4.023(D) HB2 :: 1.771(D) HB3 :: 1.824(D) HG2 :: 1.413(D) HG3 :: 1.543(D) HD2 :: 1.687(D) HD3 :: 1.687(D) HE2 :: 2.970(D) HE3 :: 2.970(D) HZ1 :: 7.634(U) HZ2 :: 7.634(U) HZ3 :: 7.634(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.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.81 R 0.17 G 0.01 C Shift Assignments>> CA :: 58.339(D) CB :: 32.611(D) CG :: 25.076(D) CD :: 29.309(D) CE :: 42.050(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 :: 8.345(D) HA :: 4.094(D) HB2 :: 1.760(D) HB3 :: 1.821(D) HG2 :: 1.274(D) HG3 :: 1.364(D) HD2 :: 1.644(D) HD3 :: 1.644(D) HE2 :: 2.908(D) HE3 :: 2.908(D) HZ1 :: 7.624(U) HZ2 :: 7.624(U) HZ3 :: 7.624(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.F13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 59.478(D) CB :: 39.596(D) CD1 :: 131.607(D) CD2 :: 131.607(D) CE1 :: 131.298(D) CE2 :: 131.298(D) CZ :: 129.752(D) 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 :: 7.996(D) HA :: 4.445(D) HB2 :: 3.135(D) HB3 :: 3.135(D) HD1 :: 7.196(D) HD2 :: 7.196(D) HE1 :: 7.295(D) HE2 :: 7.295(D) HZ :: 7.247(D) 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.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 63.126(D) CB :: 37.982(D) CG1 :: 28.470(D) CG2 :: 17.723(D) CD1 :: 12.869(D) 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 :: 7.986(D) HA :: 3.768(D) HB :: 1.892(D) HG12 :: 1.212(D) HG13 :: 1.611(D) HG21 :: 0.902(D) HG22 :: 0.902(D) HG23 :: 0.902(D) HD11 :: 0.852(D) HD12 :: 0.852(D) HD13 :: 0.852(D) 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.K15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.78 R 0.2 G 0.01 C Shift Assignments>> CA :: 58.460(D) CB :: 32.660(D) CG :: 25.211(D) CD :: 29.279(D) CE :: 42.091(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 :: 8.024(D) HA :: 4.029(D) HB2 :: 1.824(D) HB3 :: 1.824(D) HG2 :: 1.411(D) HG3 :: 1.522(D) HD2 :: 1.681(D) HD3 :: 1.681(D) HE2 :: 2.972(D) HE3 :: 2.972(D) HZ1 :: 7.670(U) HZ2 :: 7.670(U) HZ3 :: 7.670(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.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.78 R 0.19 G 0.01 C Shift Assignments>> CA :: 57.702(D) CB :: 32.927(D) CG :: 25.126(D) CD :: 29.316(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 :: 7.794(D) HA :: 4.134(D) HB2 :: 1.836(D) HB3 :: 1.836(D) HG2 :: 1.413(D) HG3 :: 1.508(D) HD2 :: 1.673(D) HD3 :: 1.673(D) HE2 :: 2.938(D) HE3 :: 2.938(D) HZ1 :: 7.705(U) HZ2 :: 7.705(U) HZ3 :: 7.705(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.L17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.89 R 0.08 G 0.02 C Shift Assignments>> CA :: 56.204(D) CB :: 42.335(D) CG :: 26.866(D) CD1 :: 23.691(D) CD2 :: 25.218(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 :: 7.943(D) HA :: 4.133(D) HB2 :: 1.523(D) HB3 :: 1.664(D) HG :: 1.615(D) HD11 :: 0.804(D) HD12 :: 0.804(D) HD13 :: 0.804(D) HD21 :: 0.837(D) HD22 :: 0.837(D) HD23 :: 0.837(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.R18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.76 G 0.13 K 0.09 C Shift Assignments>> CA :: 56.881(D) CB :: 30.700(D) CG :: 27.512(D) CD :: 43.529(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 :: 8.087(D) HA :: 4.186(D) HB2 :: 1.765(D) HB3 :: 1.893(D) HG2 :: 1.619(D) HG3 :: 1.758(D) HD2 :: 3.149(D) HD3 :: 3.149(D) HE :: 7.415(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.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.77 R 0.21 G 0.01 C Shift Assignments>> CA :: 56.862(D) CB :: 32.660(D) CG :: 24.865(D) CD :: 29.119(D) CE :: 42.091(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 :: 7.990(D) HA :: 4.211(D) HB2 :: 1.830(D) HB3 :: 1.830(D) HG2 :: 1.502(D) HG3 :: 1.502(D) HD2 :: 1.682(D) HD3 :: 1.682(D) HE2 :: 2.976(D) HE3 :: 2.976(D) HZ1 :: 7.594(U) HZ2 :: 7.594(U) HZ3 :: 7.594(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.K20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.79 R 0.18 G 0.01 C Shift Assignments>> CA :: 56.483(D) CB :: 32.921(D) CG :: 24.859(D) CD :: 29.131(D) CE :: 42.091(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 :: 8.152(D) HA :: 4.204(D) HB2 :: 1.840(D) HB3 :: 1.840(D) HG2 :: 1.474(D) HG3 :: 1.474(D) HD2 :: 1.681(D) HD3 :: 1.681(D) HE2 :: 2.975(D) HE3 :: 2.975(D) HZ1 :: 7.534(U) HZ2 :: 7.534(U) HZ3 :: 7.534(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.NH221 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 20 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 20 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 91 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 180 #Unknown: 18 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F1 CA = 56.076(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.3553e-01 1.F1 CB = 39.238(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.1899e-01 1.F1 CD1 = 132.667(D), Expected = 131.58, Std = 1.1800, ChiSquare = 3.5695e-01 1.F1 CD2 = 132.667(D), Expected = 131.63, Std = 1.1200, ChiSquare = 3.5450e-01 1.F1 CE1 = 131.650(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.6963e-01 1.F1 CE2 = 131.650(D), Expected = 130.76, Std = 1.1300, ChiSquare = 4.3092e-01 1.F1 CZ = 130.223(D), Expected = 129.21, Std = 1.4300, ChiSquare = 4.7870e-01 1.F1 HA = 4.506(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.2778e-01 1.F1 HB2 = 3.263(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.7720e-01 1.F1 HB3 = 3.263(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.0513e-01 1.F1 HD1 = 7.476(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.7962e-01 1.F1 HD2 = 7.476(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.7962e-01 1.F1 HE1 = 7.343(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.9622e-01 1.F1 HE2 = 7.343(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.1115e-01 1.F1 HZ = 7.264(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.2963e-01 1.P2 CA = 63.817(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.4867e-01 1.P2 CB = 32.003(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.9683e-01 1.P2 CG = 27.458(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.9161e-01 1.P2 CD = 50.438(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.0512e-01 1.P2 HA = 4.514(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.2975e-01 1.P2 HB2 = 1.844(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.0013e-01 1.P2 HB3 = 2.270(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.5325e-01 1.P2 HG2 = 1.736(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.3144e-01 1.P2 HG3 = 1.906(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.8549e-01 1.P2 HD2 = 2.756(D), Expected = 3.65, Std = 0.3500, ChiSquare = 1.0641e-02 1.P2 HD3 = 3.599(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.7750e-01 1.I3 CA = 60.755(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.4970e-01 1.I3 CB = 39.718(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.9015e-01 1.I3 CG1 = 27.459(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.8123e-01 1.I3 CG2 = 17.913(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7824e-01 1.I3 CD1 = 13.420(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.9522e-01 1.I3 H = 7.757(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.4182e-01 1.I3 HA = 4.361(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.4653e-01 1.I3 HB = 1.907(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.6144e-01 1.I3 HG12 = 1.177(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.9679e-01 1.I3 HG13 = 1.517(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.2513e-01 1.I3 HG21 = 0.949(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0735e-01 1.I3 HG22 = 0.949(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0735e-01 1.I3 HG23 = 0.949(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0735e-01 1.I3 HD11 = 0.889(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7110e-01 1.I3 HD12 = 0.889(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7110e-01 1.I3 HD13 = 0.889(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7110e-01 1.T4 CA = 61.726(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4873e-01 1.T4 CB = 69.810(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.6086e-01 1.T4 CG2 = 21.665(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1748e-01 1.T4 H = 8.210(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6141e-01 1.T4 HA = 4.430(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.5016e-01 1.T4 HB = 4.211(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.0112e-01 1.T4 HG21 = 1.194(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1438e-01 1.T4 HG22 = 1.194(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1438e-01 1.T4 HG23 = 1.194(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1438e-01 1.V5 CA = 62.700(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4147e-01 1.V5 CB = 32.896(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.2611e-01 1.V5 CG1 = 20.911(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.7030e-01 1.V5 CG2 = 20.898(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.1650e-01 1.V5 H = 8.167(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.5434e-01 1.V5 HA = 4.119(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.0257e-01 1.V5 HB = 2.114(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.7540e-01 1.V5 HG11 = 0.942(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6664e-01 1.V5 HG12 = 0.942(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6664e-01 1.V5 HG13 = 0.942(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6664e-01 1.V5 HG21 = 0.953(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.V5 HG22 = 0.953(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.V5 HG23 = 0.953(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.G6 CA = 45.572(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.6842e-01 1.G6 H = 8.444(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6078e-01 1.G6 HA2 = 3.870(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.8695e-01 1.G6 HA3 = 3.998(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9111e-01 1.I7 CA = 61.231(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.8754e-01 1.I7 CB = 39.097(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.1717e-01 1.I7 CG1 = 27.518(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.0901e-01 1.I7 CG2 = 17.736(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.7960e-01 1.I7 CD1 = 13.420(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.9522e-01 1.I7 H = 7.819(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.9781e-01 1.I7 HA = 4.182(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.9715e-01 1.I7 HB = 1.867(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.6418e-01 1.I7 HG12 = 1.194(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.2977e-01 1.I7 HG13 = 1.472(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.9158e-01 1.I7 HG21 = 0.891(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5405e-01 1.I7 HG22 = 0.891(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5405e-01 1.I7 HG23 = 0.891(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5405e-01 1.I7 HD11 = 0.885(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7963e-01 1.I7 HD12 = 0.885(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7963e-01 1.I7 HD13 = 0.885(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.7963e-01 1.V8 CA = 62.417(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7964e-01 1.V8 CB = 32.910(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.1990e-01 1.V8 CG1 = 21.347(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1626e-01 1.V8 CG2 = 21.476(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.8988e-01 1.V8 H = 7.953(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.1497e-01 1.V8 HA = 4.107(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.8621e-01 1.V8 HB = 2.075(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.6656e-01 1.V8 HG11 = 0.914(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4664e-01 1.V8 HG12 = 0.914(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4664e-01 1.V8 HG13 = 0.914(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4664e-01 1.V8 HG21 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.V8 HG22 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.V8 HG23 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.M9 CB = 32.247(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.4012e-01 1.M9 CG = 32.463(D), Expected = 32.01, Std = 1.2400, ChiSquare = 7.1487e-01 1.M9 CE = 17.395(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.3703e-01 1.M9 H = 8.523(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.6114e-01 1.M9 HA = 4.681(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.7236e-01 1.M9 HB2 = 2.015(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.6481e-01 1.M9 HB3 = 2.079(D), Expected = 1.99, Std = 0.3400, ChiSquare = 7.9350e-01 1.M9 HG2 = 2.563(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.8285e-01 1.M9 HG3 = 2.612(D), Expected = 2.39, Std = 0.3800, ChiSquare = 5.5908e-01 1.M9 HE1 = 2.059(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.1333e-01 1.M9 HE2 = 2.059(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.1333e-01 1.M9 HE3 = 2.059(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.1333e-01 1.P10 CA = 63.760(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.7726e-01 1.P10 CB = 31.614(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.4148e-01 1.P10 CG = 27.809(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.5772e-01 1.P10 CD = 50.632(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.5265e-01 1.P10 HA = 4.474(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.2257e-01 1.P10 HB2 = 1.971(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.5547e-01 1.P10 HB3 = 2.259(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.7187e-01 1.P10 HG2 = 1.964(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.1267e-01 1.P10 HG3 = 2.083(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.7921e-01 1.P10 HD2 = 3.692(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.0448e-01 1.P10 HD3 = 3.897(D), Expected = 3.61, Std = 0.3900, ChiSquare = 4.6179e-01 1.K11 CA = 58.831(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9255e-01 1.K11 CB = 32.916(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4357e-01 1.K11 CG = 25.431(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.3211e-01 1.K11 CD = 29.291(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.5924e-01 1.K11 CE = 42.085(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.1203e-01 1.K11 H = 8.389(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.4014e-01 1.K11 HA = 4.023(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.7455e-01 1.K11 HB2 = 1.771(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.7128e-01 1.K11 HB3 = 1.824(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.5572e-01 1.K11 HG2 = 1.413(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6864e-01 1.K11 HG3 = 1.543(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.9064e-01 1.K11 HD2 = 1.687(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.2634e-01 1.K11 HD3 = 1.687(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9251e-01 1.K11 HE2 = 2.970(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.9243e-01 1.K11 HE3 = 2.970(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.6418e-01 1.K11 HZ1 = 7.634(U) 1.K11 HZ2 = 7.634(U) 1.K11 HZ3 = 7.634(U) 1.K12 CA = 58.339(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.2780e-01 1.K12 CB = 32.611(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1990e-01 1.K12 CG = 25.076(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.6926e-01 1.K12 CD = 29.309(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.4658e-01 1.K12 CE = 42.050(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.4530e-01 1.K12 H = 8.345(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.9615e-01 1.K12 HA = 4.094(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.8916e-01 1.K12 HB2 = 1.760(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.3624e-01 1.K12 HB3 = 1.821(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.6418e-01 1.K12 HG2 = 1.274(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.1196e-01 1.K12 HG3 = 1.364(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6012e-01 1.K12 HD2 = 1.644(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.7718e-01 1.K12 HD3 = 1.644(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.4148e-01 1.K12 HE2 = 2.908(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.4964e-01 1.K12 HE3 = 2.908(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.9202e-01 1.K12 HZ1 = 7.624(U) 1.K12 HZ2 = 7.624(U) 1.K12 HZ3 = 7.624(U) 1.F13 CA = 59.478(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.8646e-01 1.F13 CB = 39.596(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.5047e-01 1.F13 CD1 = 131.607(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.8175e-01 1.F13 CD2 = 131.607(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.8362e-01 1.F13 CE1 = 131.298(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.5105e-01 1.F13 CE2 = 131.298(D), Expected = 130.76, Std = 1.1300, ChiSquare = 6.3400e-01 1.F13 CZ = 129.752(D), Expected = 129.21, Std = 1.4300, ChiSquare = 7.0467e-01 1.F13 H = 7.996(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.1317e-01 1.F13 HA = 4.445(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.4551e-01 1.F13 HB2 = 3.135(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.1521e-01 1.F13 HB3 = 3.135(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.0830e-01 1.F13 HD1 = 7.196(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.6087e-01 1.F13 HD2 = 7.196(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.6087e-01 1.F13 HE1 = 7.295(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.8797e-01 1.F13 HE2 = 7.295(D), Expected = 7.08, Std = 0.3200, ChiSquare = 5.0166e-01 1.F13 HZ = 7.247(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.5647e-01 1.I14 CA = 63.126(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.7162e-01 1.I14 CB = 37.982(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.4837e-01 1.I14 CG1 = 28.470(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.5099e-01 1.I14 CG2 = 17.723(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8715e-01 1.I14 CD1 = 12.869(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.3692e-01 1.I14 H = 7.986(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.6548e-01 1.I14 HA = 3.768(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.6190e-01 1.I14 HB = 1.892(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.9934e-01 1.I14 HG12 = 1.212(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.6501e-01 1.I14 HG13 = 1.611(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.0450e-01 1.I14 HG21 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I14 HG22 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I14 HG23 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I14 HD11 = 0.852(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5311e-01 1.I14 HD12 = 0.852(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5311e-01 1.I14 HD13 = 0.852(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5311e-01 1.K15 CA = 58.460(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.9248e-01 1.K15 CB = 32.660(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4178e-01 1.K15 CG = 25.211(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7636e-01 1.K15 CD = 29.279(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.6771e-01 1.K15 CE = 42.091(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.0636e-01 1.K15 H = 8.024(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8204e-01 1.K15 HA = 4.029(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.8388e-01 1.K15 HB2 = 1.824(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.6029e-01 1.K15 HB3 = 1.824(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.5572e-01 1.K15 HG2 = 1.411(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.7470e-01 1.K15 HG3 = 1.522(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.3903e-01 1.K15 HD2 = 1.681(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4690e-01 1.K15 HD3 = 1.681(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.1274e-01 1.K15 HE2 = 2.972(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.8433e-01 1.K15 HE3 = 2.972(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.5656e-01 1.K15 HZ1 = 7.670(U) 1.K15 HZ2 = 7.670(U) 1.K15 HZ3 = 7.670(U) 1.K16 CA = 57.702(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.3249e-01 1.K16 CB = 32.927(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.3865e-01 1.K16 CG = 25.126(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.3457e-01 1.K16 CD = 29.316(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.4168e-01 1.K16 CE = 42.044(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.5103e-01 1.K16 H = 7.794(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.0925e-01 1.K16 HA = 4.134(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.5725e-01 1.K16 HB2 = 1.836(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2276e-01 1.K16 HB3 = 1.836(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2217e-01 1.K16 HG2 = 1.413(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6864e-01 1.K16 HG3 = 1.508(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.7256e-01 1.K16 HD2 = 1.673(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7460e-01 1.K16 HD3 = 1.673(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.4003e-01 1.K16 HE2 = 2.938(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.2452e-01 1.K16 HE3 = 2.938(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.8866e-01 1.K16 HZ1 = 7.705(U) 1.K16 HZ2 = 7.705(U) 1.K16 HZ3 = 7.705(U) 1.L17 CA = 56.204(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.8395e-01 1.L17 CB = 42.335(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8939e-01 1.L17 CG = 26.866(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.3768e-01 1.L17 CD1 = 23.691(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.1752e-01 1.L17 CD2 = 25.218(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.9205e-01 1.L17 H = 7.943(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5882e-01 1.L17 HA = 4.133(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.9072e-01 1.L17 HB2 = 1.523(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9804e-01 1.L17 HB3 = 1.664(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.8916e-01 1.L17 HG = 1.615(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.5035e-01 1.L17 HD11 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L17 HD12 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L17 HD13 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L17 HD21 = 0.837(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1215e-01 1.L17 HD22 = 0.837(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1215e-01 1.L17 HD23 = 0.837(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1215e-01 1.R18 CA = 56.881(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.6168e-01 1.R18 CB = 30.700(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.0000e+00 1.R18 CG = 27.512(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.0130e-01 1.R18 CD = 43.529(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.7498e-01 1.R18 H = 8.087(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.0195e-01 1.R18 HA = 4.186(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.0427e-01 1.R18 HB2 = 1.765(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.2623e-01 1.R18 HB3 = 1.893(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.3479e-01 1.R18 HG2 = 1.619(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.5599e-01 1.R18 HG3 = 1.758(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.5222e-01 1.R18 HD2 = 3.149(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.0382e-01 1.R18 HD3 = 3.149(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.5051e-01 1.R18 HE = 7.415(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.8100e-01 1.K19 CA = 56.862(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6809e-01 1.K19 CB = 32.660(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4178e-01 1.K19 CG = 24.865(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8235e-01 1.K19 CD = 29.119(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.8296e-01 1.K19 CE = 42.091(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.0636e-01 1.K19 H = 7.990(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3888e-01 1.K19 HA = 4.211(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.9333e-01 1.K19 HB2 = 1.830(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.4148e-01 1.K19 HB3 = 1.830(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.3888e-01 1.K19 HG2 = 1.502(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.1167e-01 1.K19 HG3 = 1.502(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.8723e-01 1.K19 HD2 = 1.682(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4346e-01 1.K19 HD3 = 1.682(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.0935e-01 1.K19 HE2 = 2.976(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.6819e-01 1.K19 HE3 = 2.976(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.4140e-01 1.K19 HZ1 = 7.594(U) 1.K19 HZ2 = 7.594(U) 1.K19 HZ3 = 7.594(U) 1.K20 CA = 56.483(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3189e-01 1.K20 CB = 32.921(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4133e-01 1.K20 CG = 24.859(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.7811e-01 1.K20 CD = 29.131(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.7419e-01 1.K20 CE = 42.091(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.0636e-01 1.K20 H = 8.152(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.4950e-01 1.K20 HA = 4.204(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8076e-01 1.K20 HB2 = 1.840(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.1033e-01 1.K20 HB3 = 1.840(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.1111e-01 1.K20 HG2 = 1.474(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.8916e-01 1.K20 HG3 = 1.474(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.5787e-01 1.K20 HD2 = 1.681(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4690e-01 1.K20 HD3 = 1.681(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.1274e-01 1.K20 HE2 = 2.975(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.7222e-01 1.K20 HE3 = 2.975(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.4518e-01 1.K20 HZ1 = 7.534(U) 1.K20 HZ2 = 7.534(U) 1.K20 HZ3 = 7.534(U)