Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.52 C 0.47 C Shift Assignments>> CA :: 56.84(D) CB :: 32.52(D) CG :: 24.85(D) CD :: 29.01(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 :: 8.24(D) HA :: 4.34(D) HB2 :: 1.92(D) HB3 :: 1.78(D) HG2 :: 1.44(D) HG3 :: 1.50(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.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.68 D 0.18 C 0.08 L 0.04 C Shift Assignments>> CA :: 51.51(D) CB :: 39.01(D) 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 :: 8.08(D) HA :: 5.01(D) HB2 :: 2.74(D) HB3 :: 2.86(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.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.79 C 0.18 R 0.01 C Shift Assignments>> CA :: 64.14(D) CB :: 32.09(D) CG :: 27.50(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 :: 4.46(D) HB2 :: 2.00(D) HB3 :: 2.38(D) HG2 :: 2.08(D) HG3 :: 2.08(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.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.29 C 0.21 E 0.21 R 0.16 L 0.06 I 0.04 C Shift Assignments>> CA :: 56.48(D) CB :: 28.65(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 :: 8.43(D) HA :: 4.34(D) HB2 :: 2.06(D) HB3 :: 2.21(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.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.91 C 0.04 I 0.02 C Shift Assignments>> CA :: 54.58(D) CB :: 18.79(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.13(D) HA :: 4.17(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.25 K 0.24 E 0.2 R 0.13 I 0.12 L 0.03 C Shift Assignments>> CA :: 58.28(D) CB :: 28.62(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 :: 8.27(D) HA :: 4.22(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.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.43 K 0.33 E 0.12 R 0.06 I 0.03 C Shift Assignments>> CA :: 58.55(D) CB :: 28.59(D) CG :: 34.12(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 :: 8.15(D) HA :: 4.17(D) HB2 :: 2.13(D) HB3 :: 2.19(D) HG2 :: 2.46(D) HG3 :: 2.49(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.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.82 C 0.17 C Shift Assignments>> CA :: 64.04(D) CB :: 37.72(D) CG1 :: 28.84(D) CG2 :: 17.77(D) CD1 :: 13.07(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 :: 8.02(D) HA :: 3.81(D) HB :: 2.01(D) HG12 :: 1.22(D) HG13 :: 1.61(D) HG21 :: 0.92(D) HG22 :: 0.92(D) HG23 :: 0.92(D) HD11 :: 0.86(D) HD12 :: 0.86(D) HD13 :: 0.86(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.T9 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 :: 66.16(D) CB :: 68.75(D) CG2 :: 22.11(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 :: 7.98(D) HA :: 3.95(D) HB :: 4.28(D) HG21 :: 1.29(D) HG22 :: 1.29(D) HG23 :: 1.29(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.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.32 E 0.25 R 0.21 K 0.12 I 0.07 C Shift Assignments>> CA :: 58.99(D) CB :: 30.20(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 :: 8.00(D) HA :: 4.14(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.C11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.26 C 0.23 E 0.2 R 0.16 I 0.07 L 0.06 C Shift Assignments>> CA :: 57.43(D) CB :: 28.50(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.14(D) HA :: 4.28(D) HB2 :: 2.89(D) HB3 :: 2.96(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.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.58 K 0.41 C Shift Assignments>> CA :: 59.89(D) CB :: 32.41(D) CG :: 25.68(D) CD :: 29.48(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 :: 8.28(D) HA :: 3.93(D) HB2 :: 1.92(D) HB3 :: 1.95(D) HG2 :: 1.45(D) HG3 :: 1.60(D) HD2 :: 1.69(D) HD3 :: 1.73(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.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.51 K 0.48 C Shift Assignments>> CA :: 58.60(D) CB :: 32.40(D) CG :: 25.09(D) CD :: 29.47(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 :: 7.81(D) HA :: 4.16(D) HB2 :: 1.90(D) HB3 :: 1.94(D) HG2 :: 1.50(D) HG3 :: 1.58(D) HD2 :: 1.71(D) HD3 :: 1.73(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.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.54 C 0.36 R 0.08 C Shift Assignments>> CA :: 56.94(D) CB :: 42.31(D) CG :: 27.12(D) CD1 :: 23.81(D) CD2 :: 25.46(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 :: 7.71(D) HA :: 4.25(D) HB2 :: 1.70(D) HB3 :: 1.89(D) HG :: 1.78(D) HD11 :: 0.92(D) HD12 :: 0.92(D) HD13 :: 0.92(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.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.6 C 0.32 R 0.06 C Shift Assignments>> CA :: 56.26(D) CB :: 42.13(D) CG :: 26.85(D) CD1 :: 25.64(D) CD2 :: 23.42(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 :: 7.87(D) HA :: 4.19(D) HB2 :: 1.76(D) HB3 :: 1.56(D) HG :: 1.72(D) HD11 :: 0.76(D) HD12 :: 0.76(D) HD13 :: 0.76(D) HD21 :: 0.76(D) HD22 :: 0.76(D) HD23 :: 0.76(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.D16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.36 D 0.34 L 0.14 C 0.12 I 0.01 C Shift Assignments>> CA :: 54.52(D) CB :: 39.58(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 :: 8.10(D) HA :: 4.63(D) HB2 :: 2.85(D) HB3 :: 2.89(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.D17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.36 N 0.32 L 0.16 C 0.11 I 0.01 C Shift Assignments>> CA :: 54.52(D) CB :: 39.78(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 :: 8.12(D) HA :: 4.77(D) HB2 :: 2.87(D) HB3 :: 2.91(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.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 59.24(D) CB :: 63.87(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.25(D) HA :: 4.49(D) HB2 :: 3.95(D) HB3 :: 4.03(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.S19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.85(D) CB :: 63.80(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.33(D) HA :: 4.52(D) HB2 :: 3.94(D) HB3 :: 4.03(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.S20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.96(D) CB :: 63.80(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.19(D) HA :: 4.43(D) HB2 :: 3.89(D) HB3 :: 3.97(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) 2.ZBR1 Overall Status: Residue type ZBR 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: 58 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 110 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K1 CA = 56.84(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6012e-01 1.K1 CB = 32.52(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7944e-01 1.K1 CG = 24.85(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.7176e-01 1.K1 CD = 29.01(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.6307e-01 1.K1 H = 8.24(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.3359e-01 1.K1 HA = 4.34(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.7360e-01 1.K1 HB2 = 1.92(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.7548e-01 1.K1 HB3 = 1.78(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.8223e-01 1.K1 HG2 = 1.44(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K1 HG3 = 1.50(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.9216e-01 1.N2 CA = 51.51(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.8024e-01 1.N2 CB = 39.01(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.4982e-01 1.N2 H = 8.08(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.7983e-01 1.N2 HA = 5.01(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.4494e-01 1.N2 HB2 = 2.74(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.2135e-01 1.N2 HB3 = 2.86(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.3888e-01 1.P3 CA = 64.14(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.9411e-01 1.P3 CB = 32.09(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3883e-01 1.P3 CG = 27.50(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.6208e-01 1.P3 HA = 4.46(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.5573e-01 1.P3 HB2 = 2.00(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.1920e-01 1.P3 HB3 = 2.38(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.9117e-01 1.P3 HG2 = 2.08(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.2848e-01 1.P3 HG3 = 2.08(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.8544e-01 1.E4 CA = 56.48(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8775e-01 1.E4 CB = 28.65(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2912e-01 1.E4 H = 8.43(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.6541e-01 1.E4 HA = 4.34(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.2625e-01 1.E4 HB2 = 2.06(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.4894e-01 1.E4 HB3 = 2.21(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.3881e-01 1.A5 CA = 54.58(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6706e-01 1.A5 CB = 18.79(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0431e-01 1.A5 H = 8.13(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0712e-01 1.A5 HA = 4.17(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3793e-01 1.E6 CA = 58.28(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.4600e-01 1.E6 CB = 28.62(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.1901e-01 1.E6 H = 8.27(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.1900e-01 1.E6 HA = 4.22(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.4167e-01 1.E7 CA = 58.55(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.5619e-01 1.E7 CB = 28.59(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.0904e-01 1.E7 CG = 34.12(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.4471e-02 1.E7 H = 8.15(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.6030e-01 1.E7 HA = 4.17(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.4530e-01 1.E7 HB2 = 2.13(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.0041e-01 1.E7 HB3 = 2.19(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.8454e-01 1.E7 HG2 = 2.46(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.6559e-01 1.E7 HG3 = 2.49(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.7531e-01 1.I8 CA = 64.04(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.6456e-01 1.I8 CB = 37.72(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.5235e-01 1.I8 CG1 = 28.84(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.0119e-01 1.I8 CG2 = 17.77(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.5992e-01 1.I8 CD1 = 13.07(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.2932e-01 1.I8 H = 8.02(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0220e-01 1.I8 HA = 3.81(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.0880e-01 1.I8 HB = 2.01(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.2772e-01 1.I8 HG12 = 1.22(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.8076e-01 1.I8 HG13 = 1.61(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.0565e-01 1.I8 HG21 = 0.92(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I8 HG22 = 0.92(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I8 HG23 = 0.92(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I8 HD11 = 0.86(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3480e-01 1.I8 HD12 = 0.86(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3480e-01 1.I8 HD13 = 0.86(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3480e-01 1.T9 CA = 66.16(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.2820e-01 1.T9 CB = 68.75(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.4769e-01 1.T9 CG2 = 22.11(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.1391e-01 1.T9 H = 7.98(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.7496e-01 1.T9 HA = 3.95(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.8801e-01 1.T9 HB = 4.28(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.3888e-01 1.T9 HG21 = 1.29(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.T9 HG22 = 1.29(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.T9 HG23 = 1.29(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.R10 CA = 58.99(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.3653e-01 1.R10 CB = 30.20(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.8468e-01 1.R10 H = 8.00(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.9399e-01 1.R10 HA = 4.14(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.2797e-01 1.C11 CA = 57.43(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.9389e-01 1.C11 CB = 28.50(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.0676e-01 1.C11 H = 8.14(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.0905e-01 1.C11 HA = 4.28(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.8962e-01 1.C11 HB2 = 2.89(D), Expected = 2.96, Std = 0.4400, ChiSquare = 8.7360e-01 1.C11 HB3 = 2.96(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.7905e-01 1.K12 CA = 59.89(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.8143e-01 1.K12 CB = 32.41(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3095e-01 1.K12 CG = 25.68(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.8448e-01 1.K12 CD = 29.48(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.3017e-01 1.K12 H = 8.28(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.8076e-01 1.K12 HA = 3.93(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.3968e-01 1.K12 HB2 = 1.92(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.7548e-01 1.K12 HB3 = 1.95(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.3670e-01 1.K12 HG2 = 1.45(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.5832e-01 1.K12 HG3 = 1.60(D), Expected = 1.35, Std = 0.2800, ChiSquare = 3.7193e-01 1.K12 HD2 = 1.69(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.1613e-01 1.K12 HD3 = 1.73(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.5458e-01 1.K13 CA = 58.60(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.5325e-01 1.K13 CB = 32.40(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2657e-01 1.K13 CG = 25.09(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.5952e-01 1.K13 CD = 29.47(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.3677e-01 1.K13 H = 7.81(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2652e-01 1.K13 HA = 4.16(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.0259e-01 1.K13 HB2 = 1.90(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.3123e-01 1.K13 HB3 = 1.94(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.5885e-01 1.K13 HG2 = 1.50(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.1707e-01 1.K13 HG3 = 1.58(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.1140e-01 1.K13 HD2 = 1.71(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.4944e-01 1.K13 HD3 = 1.73(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.5458e-01 1.L14 CA = 56.94(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.3544e-01 1.L14 CB = 42.31(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.0000e+00 1.L14 CG = 27.12(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.5725e-01 1.L14 CD1 = 23.81(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.6710e-01 1.L14 CD2 = 25.46(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.0687e-01 1.L14 H = 7.71(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2371e-01 1.L14 HA = 4.25(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.8160e-01 1.L14 HB2 = 1.70(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9124e-01 1.L14 HB3 = 1.89(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.0405e-01 1.L14 HG = 1.78(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.1325e-01 1.L14 HD11 = 0.92(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 1.L14 HD12 = 0.92(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 1.L14 HD13 = 0.92(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 1.L14 HD21 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L14 HD22 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L14 HD23 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L15 CA = 56.26(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.6382e-01 1.L15 CB = 42.13(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.2372e-01 1.L15 CG = 26.85(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.4926e-01 1.L15 CD1 = 25.64(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.6285e-01 1.L15 CD2 = 23.42(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1094e-01 1.L15 H = 7.87(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7968e-01 1.L15 HA = 4.19(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8209e-01 1.L15 HB2 = 1.76(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.5909e-01 1.L15 HB3 = 1.56(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.1153e-01 1.L15 HG = 1.72(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.2454e-01 1.L15 HD11 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L15 HD12 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L15 HD13 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L15 HD21 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L15 HD22 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L15 HD23 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.D16 CA = 54.52(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.3326e-01 1.D16 CB = 39.58(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.2228e-01 1.D16 H = 8.10(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.1730e-01 1.D16 HA = 4.63(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0052e-01 1.D16 HB2 = 2.85(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.1707e-01 1.D16 HB3 = 2.89(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.1140e-01 1.D17 CA = 54.52(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.3326e-01 1.D17 CB = 39.78(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.9713e-01 1.D17 H = 8.12(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4322e-01 1.D17 HA = 4.77(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.7378e-01 1.D17 HB2 = 2.87(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.6399e-01 1.D17 HB3 = 2.91(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.7193e-01 1.S18 CA = 59.24(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.0165e-01 1.S18 CB = 63.87(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6228e-01 1.S18 H = 8.25(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5945e-01 1.S18 HA = 4.49(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.8006e-01 1.S18 HB2 = 3.95(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.7948e-01 1.S18 HB3 = 4.03(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.0499e-01 1.S19 CA = 58.85(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.4992e-01 1.S19 CB = 63.80(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.0000e+00 1.S19 H = 8.33(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.3246e-01 1.S19 HA = 4.52(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.2034e-01 1.S19 HB2 = 3.94(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1033e-01 1.S19 HB3 = 4.03(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.0499e-01 1.S20 CA = 58.96(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.0770e-01 1.S20 CB = 63.80(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.0000e+00 1.S20 H = 8.19(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7876e-01 1.S20 HA = 4.43(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.0052e-01 1.S20 HB2 = 3.89(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.6809e-01 1.S20 HB3 = 3.97(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.5672e-01