Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.349(D) CB :: 63.079(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.086(D) HB2 :: 3.906(D) HB3 :: 3.964(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.Y2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 57.782(D) CB :: 38.987(D) CD1 :: 133.214(D) CD2 :: 133.214(D) CE1 :: 118.316(D) CE2 :: 118.316(D) 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 :: 8.664(D) HA :: 4.725(D) HB2 :: 2.982(D) HB3 :: 2.982(D) HD1 :: 7.112(D) HD2 :: 7.112(D) HE1 :: 6.802(D) HE2 :: 6.802(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.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.68 C 0.31 C Shift Assignments>> CA :: 62.619(D) CB :: 32.947(D) CG1 :: 20.352(D) CG2 :: 21.153(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 :: 8.206(D) HA :: 4.122(D) HB :: 2.075(D) HG11 :: 0.926(D) HG12 :: 0.926(D) HG13 :: 0.926(D) HG21 :: 0.939(D) HG22 :: 0.939(D) HG23 :: 0.939(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.G4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.800(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.839(D) HA2 :: 3.942(D) HA3 :: 4.035(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.33 D 0.29 R 0.12 F 0.08 Y 0.05 C 0.05 N 0.04 C Shift Assignments>> CA :: 54.366(D) CB :: 42.155(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 :: 8.247(D) HA :: 4.669(D) HB2 :: 2.694(D) HB3 :: 2.884(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.C6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.38 Y 0.36 C 0.21 L 0.02 D 0.01 C Shift Assignments>> CA :: 60.096(D) CB :: 39.892(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.643(D) HA :: 3.865(D) HB2 :: 2.838(D) HB3 :: 2.930(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.G7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.519(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.602(D) HA2 :: 3.794(D) HA3 :: 4.323(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.128(D) CB :: 62.940(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.045(D) HA :: 4.429(D) HB2 :: 3.847(D) HB3 :: 3.893(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.N9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> D 0.33 N 0.31 L 0.13 F 0.08 Y 0.07 C 0.06 C Shift Assignments>> CA :: 53.386(D) CB :: 40.129(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 :: 7.267(D) HA :: 4.721(D) HB2 :: 1.538(S) HB3 :: 2.405(D) HD21 :: 6.810(D) HD22 :: 7.111(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.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> CA :: 46.124(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.756(D) HA2 :: 3.740(D) HA3 :: 4.156(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.34 L 0.28 R 0.21 C 0.04 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> CA :: 44.189(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.887(D) HA2 :: 3.320(D) HA3 :: 4.827(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.95 T 0.04 C Shift Assignments>> CA :: 57.285(D) CB :: 65.994(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.580(D) HA :: 4.553(D) HB2 :: 3.601(D) HB3 :: 3.684(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.C13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.37 D 0.19 Y 0.12 F 0.12 C 0.11 L 0.06 C Shift Assignments>> CA :: 54.309(D) CB :: 38.933(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.952(D) HA :: 5.223(D) HB2 :: 2.599(D) HB3 :: 3.017(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.V14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.87 V 0.12 C Shift Assignments>> CA :: 59.713(D) CB :: 35.351(D) CG1 :: 21.536(D) CG2 :: 18.032(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 :: 9.206(D) HA :: 4.894(D) HB :: 2.369(D) HG11 :: 0.909(D) HG12 :: 0.909(D) HG13 :: 0.909(D) HG21 :: 0.965(D) HG22 :: 0.965(D) HG23 :: 0.965(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.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.996(D) CB :: 64.122(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.111(D) HA :: 4.820(D) HB2 :: 3.767(D) HB3 :: 4.023(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.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 56.637(D) CB :: 64.406(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.284(D) HA :: 4.512(D) HB2 :: 3.895(D) HB3 :: 4.103(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.Y17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 59.468(D) CB :: 38.468(D) CD1 :: 133.208(D) CD2 :: 133.208(D) CE1 :: 118.006(D) CE2 :: 118.006(D) 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 :: 8.430(D) HA :: 4.217(D) HB2 :: 2.744(D) HB3 :: 3.124(D) HD1 :: 7.049(D) HD2 :: 7.049(D) HE1 :: 6.740(D) HE2 :: 6.740(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.C18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.35 L 0.29 R 0.09 N 0.09 C 0.05 F 0.03 G 0.03 Y 0.02 C Shift Assignments>> CA :: 51.846(D) CB :: 42.355(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.233(D) HA :: 4.947(D) HB2 :: 2.326(D) HB3 :: 2.880(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.P19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> CA :: 63.013(D) CB :: 32.326(D) CG :: 27.596(D) CD :: 51.379(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 :: 4.144(D) HB2 :: 1.855(D) HB3 :: 2.450(D) HG2 :: 1.975(D) HG3 :: 2.046(D) HD2 :: 3.451(D) HD3 :: 3.658(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.Y20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.69 C 0.3 C Shift Assignments>> CA :: 62.596(D) CB :: 38.472(D) CD1 :: 132.826(D) CD2 :: 132.826(D) CE1 :: 118.588(D) CE2 :: 118.588(D) 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 :: 8.445(D) HA :: 3.759(D) HB2 :: 2.983(D) HB3 :: 3.055(D) HD1 :: 7.132(D) HD2 :: 7.132(D) HE1 :: 6.878(D) HE2 :: 6.878(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.G21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.926(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.915(D) HA2 :: 3.884(D) HA3 :: 3.884(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.N22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.48 D 0.27 L 0.07 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> CA :: 52.189(D) CB :: 39.714(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 :: 8.145(D) HA :: 4.860(D) HB2 :: 2.594(D) HB3 :: 3.137(D) HD21 :: 6.917(D) HD22 :: 6.998(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.R23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.45 R 0.41 G 0.12 C Shift Assignments>> CA :: 57.289(D) CB :: 30.624(D) CG :: 28.297(D) CD :: 43.825(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 :: 7.276(D) HA :: 4.624(D) HB2 :: 1.679(D) HB3 :: 1.806(D) HG2 :: 1.265(D) HG3 :: 1.681(D) HD2 :: 2.936(D) HD3 :: 3.130(D) HE :: 6.667(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.L24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.63 L 0.24 C 0.1 C Shift Assignments>> CA :: 52.662(D) CB :: 45.490(D) CG :: 26.983(D) CD1 :: 25.470(D) CD2 :: 22.893(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 :: 8.457(D) HA :: 4.653(D) HB2 :: 1.494(D) HB3 :: 1.569(D) HG :: 1.561(D) HD11 :: 0.795(D) HD12 :: 0.795(D) HD13 :: 0.795(D) HD21 :: 0.884(D) HD22 :: 0.884(D) HD23 :: 0.884(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.N25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.64 C 0.22 Y 0.04 F 0.03 D 0.03 C Shift Assignments>> CA :: 52.240(D) CB :: 36.781(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 :: 8.690(D) HA :: 4.665(D) HB2 :: 2.338(D) HB3 :: 2.534(D) HD21 :: 6.744(D) HD22 :: 7.310(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.Y26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.75 C 0.22 G 0.01 C Shift Assignments>> CA :: 56.649(D) CB :: 42.239(D) CD1 :: 133.052(D) CD2 :: 133.052(D) CE1 :: 118.167(D) CE2 :: 118.167(D) 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 :: 7.196(D) HA :: 4.687(D) HB2 :: 2.529(D) HB3 :: 3.067(D) HD1 :: 6.948(D) HD2 :: 6.948(D) HE1 :: 6.691(D) HE2 :: 6.691(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.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.72 C 0.27 C Shift Assignments>> CA :: 60.231(D) CB :: 40.297(D) CD1 :: 131.834(D) CD2 :: 131.834(D) CE1 :: 131.468(D) CE2 :: 131.468(D) CZ :: 129.842(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 :: 8.787(D) HA :: 4.381(D) HB2 :: 2.898(D) HB3 :: 3.233(D) HD1 :: 7.212(D) HD2 :: 7.212(D) HE1 :: 7.317(D) HE2 :: 7.317(D) HZ :: 7.289(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.C28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.34 R 0.21 G 0.19 D 0.13 C 0.04 F 0.02 Y 0.01 C Shift Assignments>> CA :: 53.314(D) CB :: 43.763(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.663(D) HA :: 4.712(D) HB2 :: 2.443(D) HB3 :: 2.548(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.P29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.64 C 0.35 C Shift Assignments>> CA :: 62.362(D) CB :: 32.895(D) CG :: 27.332(D) CD :: 50.669(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 :: 4.311(D) HB2 :: 1.859(D) HB3 :: 2.433(D) HG2 :: 1.926(D) HG3 :: 2.095(D) HD2 :: 3.452(D) HD3 :: 3.705(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.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.62 C 0.37 C Shift Assignments>> CA :: 56.360(D) CB :: 40.905(D) CG :: 26.986(D) CD1 :: 23.640(D) CD2 :: 24.888(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 :: 8.434(D) HA :: 4.020(D) HB2 :: 1.606(D) HB3 :: 1.662(D) HG :: 1.600(D) HD11 :: 0.932(D) HD12 :: 0.932(D) HD13 :: 0.932(D) HD21 :: 0.944(D) HD22 :: 0.944(D) HD23 :: 0.944(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.G31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.375(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.827(D) HA2 :: 3.693(D) HA3 :: 4.151(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.R32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.5 R 0.35 G 0.13 C Shift Assignments>> CA :: 55.419(D) CB :: 32.786(D) CG :: 28.716(D) CD :: 43.574(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 :: 7.645(D) HA :: 4.620(D) HB2 :: 1.508(D) HB3 :: 1.589(D) HG2 :: 1.370(D) HG3 :: 1.513(D) HD2 :: 2.864(D) HD3 :: 2.864(D) HE :: 7.069(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.T33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.88 C 0.11 C Shift Assignments>> CA :: 61.732(D) CB :: 71.448(D) CG2 :: 21.185(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 :: 8.650(D) HA :: 4.376(D) HB :: 3.838(D) HG21 :: 1.099(D) HG22 :: 1.099(D) HG23 :: 1.099(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.C34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.39 Y 0.27 F 0.17 N 0.11 D 0.02 L 0.01 C Shift Assignments>> CA :: 56.456(D) CB :: 37.005(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.110(D) HA :: 4.764(D) HB2 :: 3.118(D) HB3 :: 3.629(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.C35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.79 L 0.13 C 0.04 C Shift Assignments>> CA :: 53.919(D) CB :: 45.889(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.418(D) HA :: 5.313(D) HB2 :: 2.568(D) HB3 :: 3.193(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.R36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.46 R 0.45 G 0.08 C Shift Assignments>> CA :: 58.137(D) CB :: 31.027(D) CG :: 27.676(D) CD :: 43.532(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 :: 9.345(D) HA :: 4.168(D) HB2 :: 1.714(D) HB3 :: 1.808(D) HG2 :: 1.719(D) HG3 :: 1.719(D) HD2 :: 3.219(D) HD3 :: 3.268(D) HE :: 7.206(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.R37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.47 C 0.43 G 0.08 C Shift Assignments>> CA :: 57.082(D) CB :: 31.008(D) CG :: 27.620(D) CD :: 43.573(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 :: 8.457(D) HA :: 4.229(D) HB2 :: 1.666(D) HB3 :: 1.666(D) HG2 :: 1.475(D) HG3 :: 1.475(D) HD2 :: 3.085(D) HD3 :: 3.085(D) HE :: 7.018(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.S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.115(D) CB :: 63.796(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.277(D) HA :: 4.387(D) HB2 :: 3.790(D) HB3 :: 3.828(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.Y39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 57.833(D) CB :: 39.058(D) CD1 :: 133.352(D) CD2 :: 133.352(D) CE1 :: 118.220(D) CE2 :: 118.220(D) 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 :: 8.171(D) HA :: 4.523(D) HB2 :: 2.919(D) HB3 :: 3.084(D) HD1 :: 7.141(D) HD2 :: 7.141(D) HE1 :: 6.828(D) HE2 :: 6.828(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.NH240 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 38 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 39 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 39 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 120 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 231 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S1 CA = 57.349(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.0777e-01 1.S1 CB = 63.079(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.2614e-01 1.S1 HA = 4.086(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.2462e-01 1.S1 HB2 = 3.906(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.1717e-01 1.S1 HB3 = 3.964(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.7286e-01 1.Y2 CA = 57.782(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.8973e-01 1.Y2 CB = 38.987(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.7748e-01 1.Y2 CD1 = 133.214(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.0433e-01 1.Y2 CD2 = 133.214(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.0966e-01 1.Y2 CE1 = 118.316(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.4566e-01 1.Y2 CE2 = 118.316(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.2443e-01 1.Y2 H = 8.664(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.3747e-01 1.Y2 HA = 4.725(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.6529e-01 1.Y2 HB2 = 2.982(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.4571e-01 1.Y2 HB3 = 2.982(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.1578e-01 1.Y2 HD1 = 7.112(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y2 HD2 = 7.112(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y2 HE1 = 6.802(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.5742e-01 1.Y2 HE2 = 6.802(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.8916e-01 1.V3 CA = 62.619(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.6402e-01 1.V3 CB = 32.947(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.0351e-01 1.V3 CG1 = 20.352(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.0273e-01 1.V3 CG2 = 21.153(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.4532e-01 1.V3 H = 8.206(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.0023e-01 1.V3 HA = 4.122(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.0667e-01 1.V3 HB = 2.075(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.6656e-01 1.V3 HG11 = 0.926(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1196e-01 1.V3 HG12 = 0.926(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1196e-01 1.V3 HG13 = 0.926(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1196e-01 1.V3 HG21 = 0.939(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1959e-01 1.V3 HG22 = 0.939(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1959e-01 1.V3 HG23 = 0.939(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1959e-01 1.G4 CA = 44.800(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.8148e-01 1.G4 H = 7.839(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.5002e-01 1.G4 HA2 = 3.942(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3968e-01 1.G4 HA3 = 4.035(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.1521e-01 1.D5 CA = 54.366(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7319e-01 1.D5 CB = 42.155(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.3126e-01 1.D5 H = 8.247(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1350e-01 1.D5 HA = 4.669(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.0500e-01 1.D5 HB2 = 2.694(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2034e-01 1.D5 HB3 = 2.884(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.2371e-01 1.C6 CA = 60.096(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.8965e-01 1.C6 CB = 39.892(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.1809e-01 1.C6 H = 8.643(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.0572e-01 1.C6 HA = 3.865(D), Expected = 4.66, Std = 0.5500, ChiSquare = 1.4833e-01 1.C6 HB2 = 2.838(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.8157e-01 1.C6 HB3 = 2.930(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.3071e-01 1.G7 CA = 46.519(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.8300e-01 1.G7 H = 8.602(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.7561e-01 1.G7 HA2 = 3.794(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.3431e-01 1.G7 HA3 = 4.323(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.5294e-01 1.S8 CA = 60.128(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.9638e-01 1.S8 CB = 62.940(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.6119e-01 1.S8 H = 8.045(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9041e-01 1.S8 HA = 4.429(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.9854e-01 1.S8 HB2 = 3.847(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.9498e-01 1.S8 HB3 = 3.893(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.7346e-01 1.N9 CA = 53.386(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.3471e-01 1.N9 CB = 40.129(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.9450e-01 1.N9 H = 7.267(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.8535e-02 1.N9 HA = 4.721(D), Expected = 4.67, Std = 0.3600, ChiSquare = 8.8734e-01 1.N9 HB2 = 1.538(S), Expected = 2.81, Std = 0.3100, ChiSquare = 4.0743e-05 1.N9 HB3 = 2.405(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.9581e-01 1.N9 HD21 = 6.810(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.6059e-01 1.N9 HD22 = 7.111(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.5281e-01 1.G10 CA = 46.124(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.6353e-01 1.G10 H = 7.756(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.7719e-01 1.G10 HA2 = 3.740(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.3419e-01 1.G10 HA3 = 4.156(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.8901e-01 1.G11 CA = 44.189(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.8626e-01 1.G11 H = 7.887(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.9553e-01 1.G11 HA2 = 3.320(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.8959e-02 1.G11 HA3 = 4.827(D), Expected = 3.90, Std = 0.3700, ChiSquare = 1.2231e-02 1.S12 CA = 57.285(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.8816e-01 1.S12 CB = 65.994(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.3823e-01 1.S12 H = 8.580(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.1112e-01 1.S12 HA = 4.553(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.5519e-01 1.S12 HB2 = 3.601(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.6442e-01 1.S12 HB3 = 3.684(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.3868e-01 1.C13 CA = 54.309(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.3072e-01 1.C13 CB = 38.933(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.8370e-01 1.C13 H = 8.952(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.0158e-01 1.C13 HA = 5.223(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.0601e-01 1.C13 HB2 = 2.599(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.1196e-01 1.C13 HB3 = 3.017(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.8248e-01 1.V14 CA = 59.713(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.3156e-01 1.V14 CB = 35.351(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.4313e-01 1.V14 CG1 = 21.536(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.7302e-01 1.V14 CG2 = 18.032(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.8524e-02 1.V14 H = 9.206(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.7157e-01 1.V14 HA = 4.894(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2483e-01 1.V14 HB = 2.369(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.2413e-01 1.V14 HG11 = 0.909(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6124e-01 1.V14 HG12 = 0.909(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6124e-01 1.V14 HG13 = 0.909(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6124e-01 1.V14 HG21 = 0.965(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.V14 HG22 = 0.965(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.V14 HG23 = 0.965(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.S15 CA = 57.996(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.2652e-01 1.S15 CB = 64.122(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2777e-01 1.S15 H = 9.111(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.5899e-01 1.S15 HA = 4.820(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.9533e-01 1.S15 HB2 = 3.767(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.5127e-01 1.S15 HB3 = 4.023(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.2169e-01 1.S16 CA = 56.637(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.1428e-01 1.S16 CB = 64.406(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.8220e-01 1.S16 H = 7.284(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1385e-02 1.S16 HA = 4.512(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.3624e-01 1.S16 HB2 = 3.895(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.5216e-01 1.S16 HB3 = 4.103(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.4874e-01 1.Y17 CA = 59.468(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.9399e-01 1.Y17 CB = 38.468(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.9325e-01 1.Y17 CD1 = 133.208(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.0814e-01 1.Y17 CD2 = 133.208(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.1310e-01 1.Y17 CE1 = 118.006(D), Expected = 117.93, Std = 1.1900, ChiSquare = 9.4908e-01 1.Y17 CE2 = 118.006(D), Expected = 117.90, Std = 1.1800, ChiSquare = 9.2842e-01 1.Y17 H = 8.430(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.8022e-01 1.Y17 HA = 4.217(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.6082e-01 1.Y17 HB2 = 2.744(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.5368e-01 1.Y17 HB3 = 3.124(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.6649e-01 1.Y17 HD1 = 7.049(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.9161e-01 1.Y17 HD2 = 7.049(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.9161e-01 1.Y17 HE1 = 6.740(D), Expected = 6.70, Std = 0.2300, ChiSquare = 8.6193e-01 1.Y17 HE2 = 6.740(D), Expected = 6.71, Std = 0.2300, ChiSquare = 8.9622e-01 1.C18 CA = 51.846(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.2606e-02 1.C18 CB = 42.355(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.0071e-01 1.C18 H = 8.233(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.1473e-01 1.C18 HA = 4.947(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.0180e-01 1.C18 HB2 = 2.326(D), Expected = 2.96, Std = 0.4400, ChiSquare = 1.4961e-01 1.C18 HB3 = 2.880(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.8266e-01 1.P19 CA = 63.013(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.3480e-01 1.P19 CB = 32.326(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.8666e-01 1.P19 CG = 27.596(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.9593e-01 1.P19 CD = 51.379(D), Expected = 50.32, Std = 0.9900, ChiSquare = 2.8476e-01 1.P19 HA = 4.144(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.3789e-01 1.P19 HB2 = 1.855(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2032e-01 1.P19 HB3 = 2.450(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.1130e-01 1.P19 HG2 = 1.975(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.8458e-01 1.P19 HG3 = 2.046(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.5818e-01 1.P19 HD2 = 3.451(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.6965e-01 1.P19 HD3 = 3.658(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.0205e-01 1.Y20 CA = 62.596(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.5194e-02 1.Y20 CB = 38.472(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.9462e-01 1.Y20 CD1 = 132.826(D), Expected = 132.77, Std = 1.1700, ChiSquare = 9.6183e-01 1.Y20 CD2 = 132.826(D), Expected = 132.73, Std = 1.3000, ChiSquare = 9.4113e-01 1.Y20 CE1 = 118.588(D), Expected = 117.93, Std = 1.1900, ChiSquare = 5.8030e-01 1.Y20 CE2 = 118.588(D), Expected = 117.90, Std = 1.1800, ChiSquare = 5.5986e-01 1.Y20 H = 8.445(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.6404e-01 1.Y20 HA = 3.759(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.1986e-01 1.Y20 HB2 = 2.983(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.4359e-01 1.Y20 HB3 = 3.055(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.8144e-01 1.Y20 HD1 = 7.132(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0074e-01 1.Y20 HD2 = 7.132(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0074e-01 1.Y20 HE1 = 6.878(D), Expected = 6.70, Std = 0.2300, ChiSquare = 4.3898e-01 1.Y20 HE2 = 6.878(D), Expected = 6.71, Std = 0.2300, ChiSquare = 4.6512e-01 1.G21 CA = 45.926(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.6730e-01 1.G21 H = 8.915(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.6812e-01 1.G21 HA2 = 3.884(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.1620e-01 1.G21 HA3 = 3.884(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.6551e-01 1.N22 CA = 52.189(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.7238e-01 1.N22 CB = 39.714(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.4457e-01 1.N22 H = 8.145(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.5692e-01 1.N22 HA = 4.860(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.9765e-01 1.N22 HB2 = 2.594(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.8594e-01 1.N22 HB3 = 3.137(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.4091e-01 1.N22 HD21 = 6.917(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.6701e-01 1.N22 HD22 = 6.998(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.7197e-01 1.R23 CA = 57.289(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.2223e-01 1.R23 CB = 30.624(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.6687e-01 1.R23 CG = 28.297(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.6502e-01 1.R23 CD = 43.825(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.4984e-01 1.R23 H = 7.276(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.1403e-01 1.R23 HA = 4.624(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.8122e-01 1.R23 HB2 = 1.679(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.8099e-01 1.R23 HB3 = 1.806(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.6951e-01 1.R23 HG2 = 1.265(D), Expected = 1.57, Std = 0.2700, ChiSquare = 2.5863e-01 1.R23 HG3 = 1.681(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.2682e-01 1.R23 HD2 = 2.936(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.4328e-01 1.R23 HD3 = 3.130(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.0814e-01 1.R23 HE = 6.667(D), Expected = 7.40, Std = 0.6300, ChiSquare = 2.4463e-01 1.L24 CA = 52.662(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.6491e-01 1.L24 CB = 45.490(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0743e-02 1.L24 CG = 26.983(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.5359e-01 1.L24 CD1 = 25.470(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.3714e-01 1.L24 CD2 = 22.893(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.9613e-01 1.L24 H = 8.457(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2692e-01 1.L24 HA = 4.653(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.7863e-01 1.L24 HB2 = 1.494(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.3297e-01 1.L24 HB3 = 1.569(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.9173e-01 1.L24 HG = 1.561(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.7718e-01 1.L24 HD11 = 0.795(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L24 HD12 = 0.795(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L24 HD13 = 0.795(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L24 HD21 = 0.884(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.9539e-01 1.L24 HD22 = 0.884(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.9539e-01 1.L24 HD23 = 0.884(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.9539e-01 1.N25 CA = 52.240(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.8926e-01 1.N25 CB = 36.781(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.5865e-01 1.N25 H = 8.690(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.7851e-01 1.N25 HA = 4.665(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8892e-01 1.N25 HB2 = 2.338(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.2786e-01 1.N25 HB3 = 2.534(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.1276e-01 1.N25 HD21 = 6.744(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.0677e-01 1.N25 HD22 = 7.310(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.2864e-01 1.Y26 CA = 56.649(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.5516e-01 1.Y26 CB = 42.239(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.7657e-01 1.Y26 CD1 = 133.052(D), Expected = 132.77, Std = 1.1700, ChiSquare = 8.0954e-01 1.Y26 CD2 = 133.052(D), Expected = 132.73, Std = 1.3000, ChiSquare = 8.0437e-01 1.Y26 CE1 = 118.167(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.4214e-01 1.Y26 CE2 = 118.167(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.2099e-01 1.Y26 H = 7.196(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.2363e-01 1.Y26 HA = 4.687(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.1893e-01 1.Y26 HB2 = 2.529(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.0314e-01 1.Y26 HB3 = 3.067(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.6053e-01 1.Y26 HD1 = 6.948(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.5216e-01 1.Y26 HD2 = 6.948(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.5216e-01 1.Y26 HE1 = 6.691(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.6879e-01 1.Y26 HE2 = 6.691(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.3416e-01 1.F27 CA = 60.231(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.0261e-01 1.F27 CB = 40.297(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.8322e-01 1.F27 CD1 = 131.834(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.2957e-01 1.F27 CD2 = 131.834(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.5547e-01 1.F27 CE1 = 131.468(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.5984e-01 1.F27 CE2 = 131.468(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.3096e-01 1.F27 CZ = 129.842(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.5852e-01 1.F27 H = 8.787(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.5314e-01 1.F27 HA = 4.381(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.6223e-01 1.F27 HB2 = 2.898(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.8280e-01 1.F27 HB3 = 3.233(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.4875e-01 1.F27 HD1 = 7.212(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.2391e-01 1.F27 HD2 = 7.212(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.2391e-01 1.F27 HE1 = 7.317(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.4456e-01 1.F27 HE2 = 7.317(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.5892e-01 1.F27 HZ = 7.289(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.9139e-01 1.C28 CA = 53.314(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.3432e-01 1.C28 CB = 43.763(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.0696e-02 1.C28 H = 7.663(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.7789e-01 1.C28 HA = 4.712(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.2468e-01 1.C28 HB2 = 2.443(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.3999e-01 1.C28 HB3 = 2.548(D), Expected = 2.89, Std = 0.4600, ChiSquare = 4.5719e-01 1.P29 CA = 62.362(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.2423e-01 1.P29 CB = 32.895(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.7584e-01 1.P29 CG = 27.332(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.8185e-01 1.P29 CD = 50.669(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.2444e-01 1.P29 HA = 4.311(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.8739e-01 1.P29 HB2 = 1.859(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2776e-01 1.P29 HB3 = 2.433(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.2906e-01 1.P29 HG2 = 1.926(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.8971e-01 1.P29 HG3 = 2.095(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.5458e-01 1.P29 HD2 = 3.452(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.7159e-01 1.P29 HD3 = 3.705(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.0755e-01 1.L30 CA = 56.360(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.2828e-01 1.L30 CB = 40.905(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.5486e-01 1.L30 CG = 26.986(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.5145e-01 1.L30 CD1 = 23.640(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.9698e-01 1.L30 CD2 = 24.888(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.2205e-01 1.L30 H = 8.434(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.5364e-01 1.L30 HA = 4.020(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.2328e-01 1.L30 HB2 = 1.606(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.9061e-01 1.L30 HB3 = 1.662(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.9325e-01 1.L30 HG = 1.600(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.8506e-01 1.L30 HD11 = 0.932(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.1569e-01 1.L30 HD12 = 0.932(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.1569e-01 1.L30 HD13 = 0.932(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.1569e-01 1.L30 HD21 = 0.944(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6056e-01 1.L30 HD22 = 0.944(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6056e-01 1.L30 HD23 = 0.944(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6056e-01 1.G31 CA = 45.375(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8512e-01 1.G31 H = 8.827(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.4450e-01 1.G31 HA2 = 3.693(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.5407e-01 1.G31 HA3 = 4.151(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.9753e-01 1.R32 CA = 55.419(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.5865e-01 1.R32 CB = 32.786(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.5433e-01 1.R32 CG = 28.716(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.0948e-01 1.R32 CD = 43.574(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.3803e-01 1.R32 H = 7.645(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.2936e-01 1.R32 HA = 4.620(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.8665e-01 1.R32 HB2 = 1.508(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.9628e-01 1.R32 HB3 = 1.589(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.4139e-01 1.R32 HG2 = 1.370(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.5885e-01 1.R32 HG3 = 1.513(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.2582e-01 1.R32 HD2 = 2.864(D), Expected = 3.12, Std = 0.2400, ChiSquare = 2.8612e-01 1.R32 HD3 = 2.864(D), Expected = 3.10, Std = 0.2600, ChiSquare = 3.6404e-01 1.R32 HE = 7.069(D), Expected = 7.40, Std = 0.6300, ChiSquare = 5.9931e-01 1.T33 CA = 61.732(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5055e-01 1.T33 CB = 71.448(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.9189e-01 1.T33 CG2 = 21.185(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.4228e-01 1.T33 H = 8.650(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.0843e-01 1.T33 HA = 4.376(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.6108e-01 1.T33 HB = 3.838(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.1439e-01 1.T33 HG21 = 1.099(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5852e-01 1.T33 HG22 = 1.099(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5852e-01 1.T33 HG23 = 1.099(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5852e-01 1.C34 CA = 56.456(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.7975e-01 1.C34 CB = 37.005(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.5250e-01 1.C34 H = 9.110(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.8254e-01 1.C34 HA = 4.764(D), Expected = 4.66, Std = 0.5500, ChiSquare = 8.5002e-01 1.C34 HB2 = 3.118(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.1953e-01 1.C34 HB3 = 3.629(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.0816e-01 1.C35 CA = 53.919(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.8830e-01 1.C35 CB = 45.889(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.5784e-02 1.C35 H = 9.418(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.2495e-01 1.C35 HA = 5.313(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.3512e-01 1.C35 HB2 = 2.568(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.7298e-01 1.C35 HB3 = 3.193(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.1009e-01 1.R36 CA = 58.137(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.5400e-01 1.R36 CB = 31.027(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.5818e-01 1.R36 CG = 27.676(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.9777e-01 1.R36 CD = 43.532(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.7249e-01 1.R36 H = 9.345(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.0067e-02 1.R36 HA = 4.168(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.7415e-01 1.R36 HB2 = 1.714(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.7834e-01 1.R36 HB3 = 1.808(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.6389e-01 1.R36 HG2 = 1.719(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.8105e-01 1.R36 HG3 = 1.719(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.3708e-01 1.R36 HD2 = 3.219(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.7997e-01 1.R36 HD3 = 3.268(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.1818e-01 1.R36 HE = 7.206(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.5813e-01 1.R37 CA = 57.082(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9256e-01 1.R37 CB = 31.008(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.6634e-01 1.R37 CG = 27.620(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.3260e-01 1.R37 CD = 43.573(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.3884e-01 1.R37 H = 8.457(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.2204e-01 1.R37 HA = 4.229(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.7734e-01 1.R37 HB2 = 1.666(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.4605e-01 1.R37 HB3 = 1.666(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.3709e-01 1.R37 HG2 = 1.475(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.2495e-01 1.R37 HG3 = 1.475(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.2265e-01 1.R37 HD2 = 3.085(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.8405e-01 1.R37 HD3 = 3.085(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.5399e-01 1.R37 HE = 7.018(D), Expected = 7.40, Std = 0.6300, ChiSquare = 5.4428e-01 1.S38 CA = 58.115(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.7008e-01 1.S38 CB = 63.796(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.9784e-01 1.S38 H = 8.277(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9594e-01 1.S38 HA = 4.387(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.1615e-01 1.S38 HB2 = 3.790(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.1885e-01 1.S38 HB3 = 3.828(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.3506e-01 1.Y39 CA = 57.833(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.0581e-01 1.Y39 CB = 39.058(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.0346e-01 1.Y39 CD1 = 133.352(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.1888e-01 1.Y39 CD2 = 133.352(D), Expected = 132.73, Std = 1.3000, ChiSquare = 6.3232e-01 1.Y39 CE1 = 118.220(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.0747e-01 1.Y39 CE2 = 118.220(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.8625e-01 1.Y39 H = 8.171(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.3827e-01 1.Y39 HA = 4.523(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.4847e-01 1.Y39 HB2 = 2.919(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.8059e-01 1.Y39 HB3 = 3.084(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.3155e-01 1.Y39 HD1 = 7.141(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.8185e-01 1.Y39 HD2 = 7.141(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.8185e-01 1.Y39 HE1 = 6.828(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.7785e-01 1.Y39 HE2 = 6.828(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.0792e-01