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>> P 0.36 T 0.29 S 0.26 C 0.06 C Shift Assignments>> CB :: 63.13(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.38(D) HA :: 4.31(D) HB2 :: 4.01(D) HB3 :: 4.01(D) HG :: 4.87(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.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> CA :: 65.77(D) CB :: 31.83(D) CG :: 28.03(D) CD :: 50.36(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 :: 4.27(D) HB2 :: 2.00(D) HB3 :: 2.42(D) HG2 :: 2.09(D) HG3 :: 2.24(D) HD2 :: 3.96(D) HD3 :: 3.96(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.E3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.29 K 0.18 R 0.16 Q 0.16 E 0.15 L 0.04 C Shift Assignments>> CA :: 59.15(D) CB :: 28.18(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 :: 8.65(D) HA :: 4.18(D) HB2 :: 2.02(D) HB3 :: 2.11(D) HG2 :: 2.43(D) HG3 :: 2.51(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.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.22 C 0.21 Q 0.2 E 0.17 R 0.12 L 0.04 C Shift Assignments>> CA :: 57.98(D) CB :: 28.54(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 :: 7.94(D) HA :: 4.15(D) HB2 :: 2.20(D) HB3 :: 2.20(D) HG2 :: 2.48(D) HG3 :: 2.48(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.R5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.49 R 0.33 G 0.14 K 0.02 C Shift Assignments>> CA :: 59.48(D) CB :: 30.29(D) CG :: 28.26(D) CD :: 43.85(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 :: 8.43(D) HA :: 4.07(D) HB2 :: 1.88(D) HB3 :: 1.95(D) HG2 :: 1.65(D) HG3 :: 1.79(D) HD2 :: 3.18(D) HD3 :: 3.21(D) HE :: 7.11(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.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.94 C 0.05 C Shift Assignments>> CA :: 54.83(D) CB :: 18.09(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.12(D) HA :: 4.17(D) HB1 :: 1.49(D) HB2 :: 1.49(D) HB3 :: 1.49(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>> C 0.22 S 0.19 E 0.14 K 0.12 R 0.11 Q 0.09 L 0.04 T 0.03 D 0.01 C Shift Assignments>> CA :: 58.35(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 :: 7.93(D) HA :: 4.12(D) HB2 :: 2.19(D) HB3 :: 2.19(D) HG2 :: 2.45(D) HG3 :: 2.55(D) HE21 :: 7.54(D) HE22 :: 6.91(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.L8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.66 C 0.25 R 0.04 A 0.02 C Shift Assignments>> CA :: 54.49(D) CB :: 41.99(D) CG :: 27.08(D) CD1 :: 23.50(D) CD2 :: 25.34(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 :: 8.09(D) HA :: 4.17(D) HB2 :: 1.90(D) HB3 :: 1.90(D) HG :: 1.80(D) HD11 :: 0.94(D) HD12 :: 0.94(D) HD13 :: 0.94(D) HD21 :: 0.96(D) HD22 :: 0.96(D) HD23 :: 0.96(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.C9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.86 C 0.08 Q 0.01 K 0.01 R 0.01 C Shift Assignments>> CA :: 50.36(D) CB :: 33.11(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.25(D) HA :: 3.98(D) HB2 :: 2.91(D) HB3 :: 2.97(D) 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) 1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 65.16(D) CB :: 69.48(D) CG2 :: 21.77(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 :: 8.19(D) HA :: 4.26(D) HB :: 3.96(D) HG21 :: 1.25(D) HG22 :: 1.25(D) HG23 :: 1.25(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.A11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.22 L 0.19 Q 0.11 R 0.11 K 0.09 A 0.08 C 0.08 E 0.06 S 0.01 C Shift Assignments>> CA :: 54.99(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.07(D) HA :: 4.10(D) HB1 :: 1.47(D) HB2 :: 1.47(D) HB3 :: 1.47(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 0.51 C 0.41 T 0.04 L 0.03 C Shift Assignments>> CA :: 57.49(D) CB :: 18.75(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.08(D) HA :: 4.18(D) HB1 :: 1.41(D) HB2 :: 1.41(D) HB3 :: 1.41(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.E13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.32 C 0.24 L 0.19 R 0.16 Q 0.05 E 0.01 C Shift Assignments>> CA :: 58.22(D) CB :: 25.65(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 :: 8.12(D) HA :: 4.08(D) HB2 :: 2.06(D) HB3 :: 2.20(D) HG2 :: 2.43(D) HG3 :: 2.50(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.K14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CB :: 32.56(D) CG :: 25.13(D) CD :: 24.52(S) 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 :: 7.86(D) HA :: 4.17(D) HB2 :: 1.85(D) HB3 :: 1.90(D) HG2 :: 1.44(D) HG3 :: 1.54(D) HD2 :: 1.66(D) HD3 :: 1.66(D) HE2 :: 2.95(D) HE3 :: 2.95(D) HZ1 :: 7.61(U) HZ2 :: 7.61(U) HZ3 :: 7.61(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.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 53.55(D) CB :: 18.72(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.75(D) HA :: 4.27(D) HB1 :: 1.48(D) HB2 :: 1.48(D) HB3 :: 1.48(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.57 D 0.25 E 0.08 L 0.07 C Shift Assignments>> CB :: 38.50(D) 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 :: 8.09(D) HA :: 4.72(D) HB2 :: 2.84(D) HB3 :: 2.96(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.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Q 0.29 K 0.29 C 0.28 R 0.07 E 0.04 C Shift Assignments>> CA :: 57.44(D) CB :: 28.76(D) CG :: 33.54(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 :: 8.11(D) HA :: 4.21(D) HB2 :: 2.10(D) HB3 :: 2.19(D) HG2 :: 2.49(D) HG3 :: 2.56(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.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.57 K 0.23 C 0.13 A 0.05 G 0.01 C Shift Assignments>> CA :: 54.94(D) CB :: 42.01(D) CD1 :: 22.97(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 :: 8.18(D) HA :: 4.45(D) HB2 :: 1.74(D) HB3 :: 1.74(D) HG :: 1.66(D) HD11 :: 0.89(D) HD12 :: 0.89(D) HD13 :: 0.89(D) HD21 :: 0.95(D) HD22 :: 0.95(D) HD23 :: 0.95(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.G19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.78 L 0.13 C 0.03 R 0.02 C Shift Assignments>> CA :: 45.06 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.12(D) HA2 :: 3.96(D) HA3 :: 4.08(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.B741 Overall Status: Residue type B74 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 18 #Suspicious: 1 #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: 1 #Duplicate: 42 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 122 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S1 CB = 63.13(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.5076e-01 1.S1 H = 8.38(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6541e-01 1.S1 HA = 4.31(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.7084e-01 1.S1 HB2 = 4.01(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.0306e-01 1.S1 HB3 = 4.01(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.5345e-01 1.S1 HG = 4.87(D), Expected = 5.36, Std = 1.0300, ChiSquare = 6.3427e-01 1.P2 CA = 65.77(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.0844e-01 1.P2 CB = 31.83(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.8648e-01 1.P2 CG = 28.03(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.3012e-01 1.P2 CD = 50.36(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.6777e-01 1.P2 HA = 4.27(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.9363e-01 1.P2 HB2 = 2.00(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.1920e-01 1.P2 HB3 = 2.42(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.4334e-01 1.P2 HG2 = 2.09(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.0576e-01 1.P2 HG3 = 2.24(D), Expected = 1.90, Std = 0.3300, ChiSquare = 3.0287e-01 1.P2 HD2 = 3.96(D), Expected = 3.65, Std = 0.3500, ChiSquare = 3.7577e-01 1.P2 HD3 = 3.96(D), Expected = 3.61, Std = 0.3900, ChiSquare = 3.6949e-01 1.E3 CA = 59.15(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.8125e-01 1.E3 CB = 28.18(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.8735e-01 1.E3 H = 8.65(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.8756e-01 1.E3 HA = 4.18(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.6443e-01 1.E3 HB2 = 2.02(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.0000e+00 1.E3 HB3 = 2.11(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.0185e-01 1.E3 HG2 = 2.43(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.4612e-01 1.E3 HG3 = 2.51(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.3728e-01 1.E4 CA = 57.98(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.5216e-01 1.E4 CB = 28.54(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.9274e-01 1.E4 H = 7.94(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.0860e-01 1.E4 HA = 4.15(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.0731e-01 1.E4 HB2 = 2.20(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.9137e-01 1.E4 HB3 = 2.20(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.6122e-01 1.E4 HG2 = 2.48(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.1731e-01 1.E4 HG3 = 2.48(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.9581e-01 1.R5 CA = 59.48(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4073e-01 1.R5 CB = 30.29(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.2272e-01 1.R5 CG = 28.26(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.8157e-01 1.R5 CD = 43.85(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.3299e-01 1.R5 H = 8.43(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.5544e-01 1.R5 HA = 4.07(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.1707e-01 1.R5 HB2 = 1.88(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.3888e-01 1.R5 HB3 = 1.95(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.9741e-01 1.R5 HG2 = 1.65(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.6700e-01 1.R5 HG3 = 1.79(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.8865e-01 1.R5 HD2 = 3.18(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.0259e-01 1.R5 HD3 = 3.21(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.7224e-01 1.R5 HE = 7.11(D), Expected = 7.40, Std = 0.6300, ChiSquare = 6.4529e-01 1.A6 CA = 54.83(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9336e-01 1.A6 CB = 18.09(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.1515e-01 1.A6 H = 8.12(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9393e-01 1.A6 HA = 4.17(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3793e-01 1.A6 HB1 = 1.49(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9026e-01 1.A6 HB2 = 1.49(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9026e-01 1.A6 HB3 = 1.49(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9026e-01 1.Q7 CA = 58.35(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.0554e-01 1.Q7 H = 7.93(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.2305e-01 1.Q7 HA = 4.12(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3317e-01 1.Q7 HB2 = 2.19(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.7548e-01 1.Q7 HB3 = 2.19(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.4376e-01 1.Q7 HG2 = 2.45(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.3017e-01 1.Q7 HG3 = 2.55(D), Expected = 2.29, Std = 0.2900, ChiSquare = 3.6996e-01 1.Q7 HE21 = 7.54(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.0499e-01 1.Q7 HE22 = 6.91(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.0259e-01 1.L8 CA = 54.49(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.9575e-01 1.L8 CB = 41.99(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6484e-01 1.L8 CG = 27.08(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.8506e-01 1.L8 CD1 = 23.50(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4291e-01 1.L8 CD2 = 25.34(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.4796e-01 1.L8 H = 8.09(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.2947e-01 1.L8 HA = 4.17(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.4961e-01 1.L8 HB2 = 1.90(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.9369e-01 1.L8 HB3 = 1.90(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9117e-01 1.L8 HG = 1.80(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.7952e-01 1.L8 HD11 = 0.94(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L8 HD12 = 0.94(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L8 HD13 = 0.94(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L8 HD21 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L8 HD22 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L8 HD23 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.C9 CA = 50.36(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.7108e-02 1.C9 CB = 33.11(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.1784e-01 1.C9 H = 8.25(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.3448e-01 1.C9 HA = 3.98(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.1632e-01 1.C9 HB2 = 2.91(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.0953e-01 1.C9 HB3 = 2.97(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.6193e-01 1.T10 CA = 65.16(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.5632e-01 1.T10 CB = 69.48(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.7810e-01 1.T10 CG2 = 21.77(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.4289e-01 1.T10 H = 8.19(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.3572e-01 1.T10 HA = 4.26(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.7692e-01 1.T10 HB = 3.96(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.2454e-01 1.T10 HG21 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T10 HG22 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T10 HG23 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.A11 CA = 54.99(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.5013e-01 1.A11 H = 8.07(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2847e-01 1.A11 HA = 4.10(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.1613e-01 1.A11 HB1 = 1.47(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4441e-01 1.A11 HB2 = 1.47(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4441e-01 1.A11 HB3 = 1.47(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4441e-01 1.A12 CA = 57.49(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8023e-02 1.A12 CB = 18.75(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.8702e-01 1.A12 H = 8.08(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4148e-01 1.A12 HA = 4.18(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.5573e-01 1.A12 HB1 = 1.41(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.A12 HB2 = 1.41(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.A12 HB3 = 1.41(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.E13 CA = 58.22(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.6674e-01 1.E13 CB = 25.65(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.1248e-02 1.E13 H = 8.12(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.2189e-01 1.E13 HA = 4.08(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.7841e-01 1.E13 HB2 = 2.06(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.4894e-01 1.E13 HB3 = 2.20(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.6122e-01 1.E13 HG2 = 2.43(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.4612e-01 1.E13 HG3 = 2.50(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.5580e-01 1.K14 CB = 32.56(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9719e-01 1.K14 CG = 25.13(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.3180e-01 1.K14 CD = 24.52(S), Expected = 28.96, Std = 1.0800, ChiSquare = 3.9376e-05 1.K14 H = 7.86(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.8232e-01 1.K14 HA = 4.17(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.2021e-01 1.K14 HB2 = 1.85(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.7948e-01 1.K14 HB3 = 1.90(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.5345e-01 1.K14 HG2 = 1.44(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K14 HG3 = 1.54(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.9741e-01 1.K14 HD2 = 1.66(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.2021e-01 1.K14 HD3 = 1.66(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8506e-01 1.K14 HE2 = 2.95(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.7454e-01 1.K14 HE3 = 2.95(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.4148e-01 1.K14 HZ1 = 7.61(U) 1.K14 HZ2 = 7.61(U) 1.K14 HZ3 = 7.61(U) 1.A15 CA = 53.55(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3595e-01 1.A15 CB = 18.72(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7409e-01 1.A15 H = 7.75(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.5325e-01 1.A15 HA = 4.27(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.8187e-01 1.A15 HB1 = 1.48(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.A15 HB2 = 1.48(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.A15 HB3 = 1.48(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.D16 CB = 38.50(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4180e-01 1.D16 H = 8.09(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.0446e-01 1.D16 HA = 4.72(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.8456e-01 1.D16 HB2 = 2.84(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.4441e-01 1.D16 HB3 = 2.96(D), Expected = 2.66, Std = 0.2800, ChiSquare = 2.8398e-01 1.E17 CA = 57.44(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.5421e-01 1.E17 CB = 28.76(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.6738e-01 1.E17 CG = 33.54(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.0799e-02 1.E17 H = 8.11(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.0924e-01 1.E17 HA = 4.21(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.2228e-01 1.E17 HB2 = 2.10(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.0324e-01 1.E17 HB3 = 2.19(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.8454e-01 1.E17 HG2 = 2.49(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.9481e-01 1.E17 HG3 = 2.56(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.5881e-01 1.L18 CA = 54.94(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.4954e-01 1.L18 CB = 42.01(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.7322e-01 1.L18 CD1 = 22.97(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.7106e-01 1.L18 H = 8.18(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3868e-01 1.L18 HA = 4.45(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8209e-01 1.L18 HB2 = 1.74(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.0220e-01 1.L18 HB3 = 1.74(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.4113e-01 1.L18 HG = 1.66(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.4944e-01 1.L18 HD11 = 0.89(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L18 HD12 = 0.89(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L18 HD13 = 0.89(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L18 HD21 = 0.95(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4808e-01 1.L18 HD22 = 0.95(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4808e-01 1.L18 HD23 = 0.95(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4808e-01 1.G19 H = 8.12(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.4664e-01 1.G19 HA2 = 3.96(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.7844e-01 1.G19 HA3 = 4.08(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.2662e-01