Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.2 K 0.12 C 0.1 N 0.09 F 0.07 Y 0.06 R 0.03 C Shift Assignments>> C :: 175.700(D) CA :: 54.100(D) CB :: 41.300(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.433(D) HA :: 4.671(D) HB2 :: 2.671(D) HB3 :: 2.591(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.000(D) Ave N Shift Values>> N :: 120.73(4.2) 1.I4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 175.707(D) CA :: 62.340(D) CB :: 38.387(D) CG1 :: 28.118(D) CG2 :: 18.486(D) CD1 :: 13.794(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.594(D) HA :: 3.803(D) HB :: 1.769(D) HG12 :: 1.578(D) HG13 :: 0.740(D) HG21 :: 0.860(D) HG22 :: 0.860(D) HG23 :: 0.860(D) HD11 :: 0.804(D) HD12 :: 0.804(D) HD13 :: 0.804(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.009(D) Ave N Shift Values>> N :: 121.6(4.72) 1.Q5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 Q 0.23 M 0.22 E 0.15 K 0.12 R 0.01 C Shift Assignments>> C :: 175.652(D) CA :: 55.188(D) CB :: 30.685(D) CG :: 34.246(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.717(D) HA :: 4.562(D) HB2 :: 2.135(D) HB3 :: 2.030(D) HG2 :: 2.449(D) HG3 :: 2.407(D) HE21 :: 7.691(D) HE22 :: 6.869(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 128.596(D) NE2 :: 113.109(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.M6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.42 M 0.31 C 0.25 C Shift Assignments>> C :: 176.659(D) CA :: 51.877(D) CB :: 30.900(D) CG :: 30.800(D) CE :: 16.631(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 9.088(D) HA :: 5.670(D) HB2 :: 2.398(D) HB3 :: 2.398(D) HG2 :: 1.899(D) HG3 :: 1.654(D) HE1 :: 1.650(D) HE2 :: 1.650(D) HE3 :: 1.650(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 124.118(D) Ave N Shift Values>> N :: 120.1(3.88) 1.T7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 173.970(D) CA :: 62.399(D) CB :: 70.314(D) CG2 :: 21.352(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.614(D) HA :: 4.829(D) HB :: 4.212(D) HG21 :: 1.314(D) HG22 :: 1.314(D) HG23 :: 1.314(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 120.262(D) Ave N Shift Values>> N :: 115.7(5.05) 1.Q8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.29 C 0.28 Q 0.19 E 0.15 K 0.07 C Shift Assignments>> C :: 175.268(D) CA :: 54.600(D) CB :: 31.200(D) CG :: 34.500(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.780(D) HA :: 5.667(D) HB2 :: 2.356(D) HB3 :: 2.143(D) HG2 :: 2.318(D) HG3 :: 2.830(D) HE21 :: 7.699(D) HE22 :: 7.169(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 132.000(D) NE2 :: 110.407(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 171.266(D) CA :: 55.457(D) CB :: 65.810(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.073(D) HA :: 4.856(D) HB2 :: 3.815(D) HB3 :: 3.815(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.581(D) Ave N Shift Values>> N :: 116.3(3.95) 1.P10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.61 P 0.37 G 0.01 C Shift Assignments>> CA :: 63.222(D) CB :: 35.073(D) CG :: 25.690(D) CD :: 49.309(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 5.231(D) HB2 :: 2.690(D) HB3 :: 2.565(D) HG2 :: 2.266(D) HG3 :: 1.698(D) HD2 :: 3.789(D) HD3 :: 3.845(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.S11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.843(D) CA :: 60.911(D) CB :: 63.300(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 5.005(D) HB2 :: 4.150(D) HB3 :: 4.150(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.071(D) CA :: 57.474(D) CB :: 65.214(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.840(D) HA :: 5.313(D) HB2 :: 3.972(D) HB3 :: 3.972(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.700(D) Ave N Shift Values>> N :: 116.3(3.95) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 G 0.28 L 0.22 C Shift Assignments>> C :: 174.260(D) CA :: 55.423(D) CB :: 46.800(D) CG :: 27.259(D) CD1 :: 25.600 CD2 :: 25.600 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.689(D) HA :: 4.709(D) HB2 :: 1.662(D) HB3 :: 1.559(D) HG :: 1.606(D) HD11 :: 0.980(D) HD12 :: 0.980(D) HD13 :: 0.980(D) HD21 :: 0.991(D) HD22 :: 0.991(D) HD23 :: 0.991(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.247(D) Ave N Shift Values>> N :: 121.98(4.07) 1.S14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.588(D) CA :: 56.478(D) CB :: 64.214(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.541(D) HA :: 5.459(D) HB2 :: 3.720(D) HB3 :: 3.720(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.600(D) Ave N Shift Values>> N :: 116.3(3.95) 1.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 C 0.2 A 0.17 M 0.08 K 0.06 P 0.01 C Shift Assignments>> C :: 175.124(D) CA :: 51.085(D) CB :: 23.200(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.620(D) HA :: 4.780(D) HB1 :: 1.403(D) HB2 :: 1.403(D) HB3 :: 1.403(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.300(D) Ave N Shift Values>> N :: 123.23(3.7) 1.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.972(D) CA :: 57.855(D) CB :: 64.956(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.696(D) HA :: 4.968(D) HB2 :: 3.936(D) HB3 :: 3.689(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.525(D) Ave N Shift Values>> N :: 116.3(3.95) 1.V17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 178.003(D) CA :: 65.426(D) CB :: 31.405(D) CG1 :: 21.035(D) CG2 :: 23.200(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.590(D) HA :: 3.518(D) HB :: 1.981(D) HG11 :: 1.081(D) HG12 :: 1.081(D) HG13 :: 1.081(D) HG21 :: 1.025(D) HG22 :: 1.025(D) HG23 :: 1.025(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.738(D) Ave N Shift Values>> N :: 121.02(4.96) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.980(D) CA :: 44.624(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.039(D) HA2 :: 4.406(D) HA3 :: 3.780(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.732(D) Ave N Shift Values>> N :: 109.91(4.29) 1.D19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 D 0.19 K 0.18 C 0.1 R 0.09 F 0.08 Y 0.06 N 0.03 C Shift Assignments>> C :: 175.220(D) CA :: 55.012(D) CB :: 41.796(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.131(D) HA :: 4.638(D) HB2 :: 2.957(D) HB3 :: 2.613(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.036(D) Ave N Shift Values>> N :: 120.73(4.2) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.4 C 0.33 K 0.16 G 0.09 C Shift Assignments>> C :: 176.879(D) CA :: 54.954(D) CB :: 31.600(D) CG :: 28.149(D) CD :: 43.500(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.256(D) HA :: 4.965(D) HB2 :: 1.795(D) HB3 :: 1.714(D) HG2 :: 1.521(D) HG3 :: 1.299(D) HD2 :: 3.147(D) HD3 :: 3.147(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.476(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 V 0.44 HN Overlap>> 1.Y88 1.Y88 C Shift Assignments>> C :: 173.972(D) CA :: 60.581(D) CB :: 35.800(D) CG1 :: 21.416(D) CG2 :: 21.924(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.630(D) HA :: 4.515(D) HB :: 1.841(D) HG11 :: 0.807(D) HG12 :: 0.807(D) HG13 :: 0.807(D) HG21 :: 0.801(D) HG22 :: 0.801(D) HG23 :: 0.801(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.630(D) Ave N Shift Values>> N :: 121.02(4.96) 1.T22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.12 HN Overlap>> 1.Q44 1.Q44 C Shift Assignments>> C :: 173.205(D) CA :: 61.578(D) CB :: 71.714(D) CG2 :: 21.797(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.155(D) HA :: 5.237(D) HB :: 3.782(D) HG21 :: 1.093(D) HG22 :: 1.093(D) HG23 :: 1.093(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.277(D) Ave N Shift Values>> N :: 115.7(5.05) 1.I23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.58 C 0.39 G 0.02 C Shift Assignments>> C :: 174.500(D) CA :: 60.845(D) CB :: 42.090(D) CG1 :: 28.022(D) CG2 :: 18.748(D) CD1 :: 13.686(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.477(D) HA :: 4.626(D) HB :: 1.718(D) HG12 :: 1.062(D) HG13 :: 1.549(D) HG21 :: 1.269(D) HG22 :: 1.269(D) HG23 :: 1.269(D) HD11 :: 0.662(D) HD12 :: 0.662(D) HD13 :: 0.662(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.300(D) Ave N Shift Values>> N :: 121.6(4.72) 1.T24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 175.028(D) CA :: 61.255(D) CB :: 72.414(D) CG2 :: 21.416(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.162(D) HA :: 5.719(D) HB :: 4.332(D) HG21 :: 1.320(D) HG22 :: 1.320(D) HG23 :: 1.320(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.440(D) Ave N Shift Values>> N :: 115.7(5.05) 1.C25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.93 G 0.05 C Shift Assignments>> C :: 172.437(D) CA :: 56.155(D) CB :: 49.400(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.519(D) HA :: 5.549(D) HB2 :: 2.843(D) HB3 :: 3.125(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 121.413(D) Ave N Shift Values>> N :: 119.95(4.79) 1.Q26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> M 0.42 C 0.39 E 0.08 Q 0.08 HN Overlap>> 1.K47 1.K47 C Shift Assignments>> C :: 175.028(D) CA :: 53.811(D) CB :: 32.742(D) CG :: 34.627(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.163(D) HA :: 5.809(S) HB2 :: 2.237(D) HB3 :: 2.115(D) HG2 :: 2.472(D) HG3 :: 2.512(D) HE21 :: 7.963(D) HE22 :: 6.792(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.700(D) NE2 :: 112.271(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.35 C 0.23 P 0.21 K 0.08 A 0.04 M 0.03 R 0.02 C Shift Assignments>> C :: 178.626(D) CA :: 50.411(D) CB :: 24.100(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.184(D) HA :: 5.609(D) HB1 :: 1.629(D) HB2 :: 1.629(D) HB3 :: 1.629(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.300(D) Ave N Shift Values>> N :: 123.23(3.7) 1.S28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.492(D) CA :: 60.639(D) CB :: 63.369(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.281(D) HA :: 4.387(D) HB2 :: 4.178(D) HB3 :: 4.078(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.935(D) Ave N Shift Values>> N :: 116.3(3.95) 1.Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.49 C 0.37 Q 0.09 E 0.02 K 0.01 C Shift Assignments>> C :: 172.341(D) CA :: 53.600(D) CB :: 32.801(D) CG :: 33.132(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.470(D) HA :: 4.556(D) HB2 :: 1.928(D) HB3 :: 2.127(D) HG2 :: 2.127(D) HG3 :: 2.218(D) HE21 :: 7.976(D) HE22 :: 6.852(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.158(D) NE2 :: 114.125(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 K 0.2 D 0.16 C 0.11 F 0.1 Y 0.08 R 0.08 N 0.02 C Shift Assignments>> C :: 177.427(D) CA :: 55.800(D) CB :: 41.600(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.143(D) HA :: 4.099(D) HB2 :: 2.544(D) HB3 :: 2.851(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.000(D) Ave N Shift Values>> N :: 120.73(4.2) 1.I31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.61 C 0.37 C Shift Assignments>> C :: 175.364(D) CA :: 60.816(D) CB :: 39.000(D) CG1 :: 26.661(D) CG2 :: 17.859(D) CD1 :: 16.207(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.588(D) HA :: 4.652(D) HB :: 2.377(D) HG12 :: 1.284(D) HG13 :: 1.284(D) HG21 :: 0.978(D) HG22 :: 0.978(D) HG23 :: 0.978(D) HD11 :: 0.502(D) HD12 :: 0.502(D) HD13 :: 0.502(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.302(D) Ave N Shift Values>> N :: 121.6(4.72) 1.N32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 Y 0.17 N 0.17 E 0.12 F 0.11 D 0.06 M 0.03 I 0.02 L 0.01 K 0.01 C Shift Assignments>> C :: 173.396(D) CA :: 55.502(D) CB :: 37.700(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.224(D) HA :: 4.214(D) HB2 :: 2.777(D) HB3 :: 2.684(D) HD21 :: 7.338(D) HD22 :: 6.837(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.008(D) ND2 :: 114.174(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.54 C 0.19 D 0.1 Y 0.05 F 0.04 E 0.02 M 0.01 L 0.01 C Shift Assignments>> C :: 175.268(D) CA :: 52.359(D) CB :: 37.958(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.503(D) HA :: 4.903(D) HB2 :: 2.852(D) HB3 :: 2.852(D) HD21 :: 7.217(D) HD22 :: 6.601(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.745(D) ND2 :: 110.107(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Y34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.71 Y 0.22 W 0.06 C Shift Assignments>> C :: 173.588(D) CA :: 56.361(D) CB :: 34.636(D) CD1 :: 133.341(D) CE1 :: 118.329(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.942(D) HA :: 4.103(D) HB2 :: 2.641(D) HB3 :: 1.169(S) HD1 :: 7.104(D) HD2 :: 7.104(D) HE1 :: 6.949(D) HE2 :: 6.949(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.590(D) Ave N Shift Values>> N :: 120.79(4.69) 1.L35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.49 L 0.26 C 0.22 C Shift Assignments>> C :: 175.700(D) CA :: 52.961(D) CB :: 46.400(D) CG :: 26.014(D) CD1 :: 25.000(D) CD2 :: 24.720(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.893(D) HA :: 4.748(D) HB2 :: 0.145(S) HB3 :: 0.779(D) HG :: 0.622(D) HD11 :: -0.029(D) HD12 :: -0.029(D) HD13 :: -0.029(D) HD21 :: -0.072(D) HD22 :: -0.072(D) HD23 :: -0.072(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.500(D) Ave N Shift Values>> N :: 121.98(4.07) 1.I36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.65 G 0.2 I 0.12 A 0.01 C Shift Assignments>> C :: 175.843(D) CA :: 59.057(D) CB :: 43.618(D) CG1 :: 29.896(D) CG2 :: 18.240(D) CD1 :: 14.810(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.752(D) HA :: 4.892(D) HB :: 1.140(D) HG12 :: 1.781(D) HG13 :: 0.768(D) HG21 :: 0.096(D) HG22 :: 0.096(D) HG23 :: 0.096(D) HD11 :: 0.107(D) HD12 :: 0.107(D) HD13 :: 0.107(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.763(D) Ave N Shift Values>> N :: 121.6(4.72) 1.W37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 W 0.4 C Shift Assignments>> C :: 176.000(D) CA :: 56.000(D) CB :: 32.272(D) CD1 :: 125.576(D) CE3 :: 120.141(D) CZ2 :: 114.188(D) CZ3 :: 121.694(D) CH2 :: 126.094(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.114(D) HA :: 5.316(D) HB2 :: 2.683(D) HB3 :: 2.547(D) HD1 :: 6.667(D) HE1 :: 11.544(D) HE3 :: 6.863(D) HZ2 :: 7.035(D) HZ3 :: 6.708(D) HH2 :: 6.817(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.554(D) NE1 :: 134.000(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Y38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 C 0.28 Y 0.16 C Shift Assignments>> C :: 175.172(D) CA :: 57.152(D) CB :: 44.559(D) CD1 :: 132.306(D) CE1 :: 118.847(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.616(D) HA :: 5.463(D) HB2 :: 2.797(D) HB3 :: 2.672(D) HD1 :: 6.568(D) HD2 :: 6.568(D) HE1 :: 6.726(D) HE2 :: 6.726(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.300(D) Ave N Shift Values>> N :: 120.79(4.69) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.85 M 0.11 E 0.03 C Shift Assignments>> C :: 174.010(D) CA :: 54.309(D) CB :: 35.073(D) CG :: 35.800(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.194(D) HA :: 4.172(D) HB2 :: 1.882(D) HB3 :: 2.196(D) HG2 :: 1.517(D) HG3 :: 1.517(D) HE21 :: 7.822(D) HE22 :: 8.073(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.527(D) NE2 :: 112.426(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.31 C 0.28 Q 0.19 E 0.12 K 0.06 C Shift Assignments>> C :: 175.384(D) CA :: 55.071(D) CB :: 31.500(D) CG :: 34.103(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.525(D) HA :: 4.826(D) HB2 :: 2.342(D) HB3 :: 2.342(D) HG2 :: 2.145(D) HG3 :: 1.945(D) HE21 :: 7.980(D) HE22 :: 7.429(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 128.647(D) NE2 :: 110.064(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.39 C 0.34 K 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 173.182(D) CA :: 55.500(D) CB :: 31.191(D) CG :: 26.984(D) CD :: 29.573(D) CE :: 42.191(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.194(D) HA :: 4.539(D) HB2 :: 1.520(D) HB3 :: 1.992(D) HG2 :: 1.517(D) HG3 :: 1.517(D) HD2 :: 1.816(D) HD3 :: 1.816(D) HE2 :: 3.129(D) HE3 :: 3.016(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 132.971(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> CA :: 64.512(D) CB :: 31.838(D) CG :: 28.279(D) CD :: 50.280(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.314(D) HB2 :: 2.323(D) HB3 :: 1.981(D) HG2 :: 2.206(D) HG3 :: 2.034(D) HD2 :: 3.684(D) HD3 :: 3.838(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.G43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.81 C 0.1 L 0.06 R 0.01 C Shift Assignments>> C :: 174.260(D) CA :: 46.023(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.232(D) HA3 :: 3.785(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.Q44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.42 C 0.35 Q 0.12 E 0.07 K 0.01 HN Overlap>> 1.T22 1.T22 C Shift Assignments>> C :: 175.020(D) CA :: 54.221(D) CB :: 32.507(D) CG :: 34.119(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.083(D) HA :: 4.947(D) HB2 :: 2.386(D) HB3 :: 2.076(D) HG2 :: 2.345(D) HG3 :: 2.345(D) HE21 :: 7.621(D) HE22 :: 6.953(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.261(D) NE2 :: 112.260(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.1 C 0.01 HN Overlap>> 1.D84 1.D84 C Shift Assignments>> C :: 175.505(D) CA :: 50.280(D) CB :: 18.286(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.386(D) HA :: 4.160(D) HB1 :: 1.354(D) HB2 :: 1.354(D) HB3 :: 1.354(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.919(D) Ave N Shift Values>> N :: 123.23(3.7) 1.P46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.72 C 0.26 G 0.01 C Shift Assignments>> C :: 174.212(D) CA :: 62.978(D) CB :: 30.904(D) CG :: 26.337(D) CD :: 48.986(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.055(D) HB2 :: 0.588(S) HB3 :: 1.069(D) HG2 :: 0.584(S) HG3 :: -0.016(S) HD2 :: 2.443(S) HD3 :: 1.427(S) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 R 0.33 K 0.22 G 0.03 M 0.01 HN Overlap>> 1.Q26 1.Q26 1.T55 1.T55 C Shift Assignments>> C :: 175.707(D) CA :: 55.159(D) CB :: 35.799(D) CG :: 25.400(D) CD :: 29.600(D) CE :: 42.800(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.085(D) HA :: 4.697(D) HB2 :: 1.939(D) HB3 :: 2.117(D) HG2 :: 1.625(D) HG3 :: 1.433(D) HD2 :: 1.887(D) HD3 :: 1.808(D) HE2 :: 3.160(D) HE3 :: 3.091(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.672(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L48 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 R 0.38 K 0.15 L 0.02 G 0.01 C Shift Assignments>> C :: 175.173(D) CA :: 59.100(D) CB :: 42.200(D) CG :: 27.955(D) CD1 :: 26.014(D) CD2 :: 28.926(A) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.103(D) HA :: 3.882(D) HB2 :: 1.862(D) HB3 :: 1.862(D) HG :: 1.467(D) HD11 :: 0.807(D) HD12 :: 0.807(D) HD13 :: 0.807(D) HD21 :: 0.844(D) HD22 :: 0.844(D) HD23 :: 0.844(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 131.133(D) Ave N Shift Values>> N :: 121.98(4.07) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.45 C 0.27 L 0.12 R 0.08 A 0.05 C Shift Assignments>> C :: 175.508(D) CA :: 55.476(D) CB :: 45.200(D) CG :: 27.900(D) CD1 :: 27.300(D) CD2 :: 22.178(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.095 HA :: 4.960(D) HB2 :: 1.847(D) HB3 :: 1.444(D) HG :: 1.522(D) HD11 :: 0.714(D) HD12 :: 0.714(D) HD13 :: 0.714(D) HD21 :: 0.759(D) HD22 :: 0.759(D) HD23 :: 0.759(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.239 Ave N Shift Values>> N :: 121.98(4.07) 1.I50 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 G 0.46 I 0.04 A 0.01 C Shift Assignments>> C :: 174.644(D) CA :: 58.530(D) CB :: 44.734(A) CG1 :: 28.800(D) CG2 :: 17.605(D) CD1 :: 14.175(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.334(D) HA :: 5.273(D) HB :: 1.712(D) HG12 :: 1.149(D) HG13 :: 1.654(D) HG21 :: 0.822(D) HG22 :: 0.822(D) HG23 :: 0.822(D) HD11 :: 0.786(D) HD12 :: 0.786(D) HD13 :: 0.786(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.200(D) Ave N Shift Values>> N :: 121.6(4.72) 1.Y51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.55 C 0.44 C Shift Assignments>> C :: 172.485(D) CA :: 55.364(D) CB :: 40.678(D) CD1 :: 133.859(D) CE1 :: 118.000(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.079(D) HA :: 5.402(D) HB2 :: 2.866(D) HB3 :: 2.684(D) HD1 :: 6.897(D) HD2 :: 6.897(D) HE1 :: 6.722(D) HE2 :: 6.722(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.662(D) Ave N Shift Values>> N :: 120.79(4.69) 1.D52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.18 Y 0.17 D 0.16 C 0.15 L 0.13 K 0.08 N 0.05 I 0.02 R 0.01 C Shift Assignments>> C :: 179.058(D) CA :: 56.302(D) CB :: 40.343(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.674(D) HA :: 5.132(D) HB2 :: 2.700(D) HB3 :: 3.170(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.859(D) Ave N Shift Values>> N :: 120.73(4.2) 1.A53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.5 I 0.13 V 0.13 T 0.07 C 0.07 A 0.06 L 0.01 C Shift Assignments>> C :: 179.490(D) CA :: 57.800(D) CB :: 19.386(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.025(D) HA :: 3.757(D) HB1 :: 1.930(D) HB2 :: 1.930(D) HB3 :: 1.930(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 114.075(D) Ave N Shift Values>> N :: 123.23(3.7) 1.S54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.67 T 0.32 C Shift Assignments>> C :: 175.268(D) CA :: 57.898(D) CB :: 66.814(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.675(D) HA :: 4.869(D) HB2 :: 4.230(D) HB3 :: 3.863(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.188(D) Ave N Shift Values>> N :: 116.3(3.95) 1.T55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 HN Overlap>> 1.K47 1.K47 C Shift Assignments>> C :: 172.149(D) CA :: 63.500(D) CB :: 68.600(D) CG2 :: 23.100(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.045(D) HA :: 4.255(D) HB :: 3.214(D) HG21 :: 0.888(D) HG22 :: 0.888(D) HG23 :: 0.888(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 123.672(D) Ave N Shift Values>> N :: 115.7(5.05) 1.L56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 R 0.28 L 0.24 G 0.1 HN Overlap>> 1.K109 1.K109 C Shift Assignments>> C :: 177.955(D) CA :: 55.774(D) CB :: 43.500(D) CG :: 29.249(D) CD1 :: 24.973(D) CD2 :: 24.800(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.484(D) HA :: 4.571(D) HB2 :: 1.605(D) HB3 :: 1.828(D) HG :: 1.782(D) HD11 :: 0.998(D) HD12 :: 0.998(D) HD13 :: 0.998(D) HD21 :: 1.050(D) HD22 :: 1.050(D) HD23 :: 1.050(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.316(D) Ave N Shift Values>> N :: 121.98(4.07) 1.E57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.37 C 0.36 M 0.13 K 0.05 Q 0.03 I 0.03 C Shift Assignments>> C :: 176.179(D) CA :: 55.979(D) CB :: 30.626(D) CG :: 36.400(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.082(D) HA :: 4.734(D) HB2 :: 1.830(D) HB3 :: 2.027(D) HG2 :: 2.697(D) HG3 :: 2.396(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.000(D) Ave N Shift Values>> N :: 120.68(3.68) 1.T58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.652(D) CA :: 64.978(D) CB :: 69.369(D) CG2 :: 21.670(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.454(D) HA :: 4.051(D) HB :: 4.129(D) HG21 :: 1.348(D) HG22 :: 1.348(D) HG23 :: 1.348(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 120.402(D) Ave N Shift Values>> N :: 115.7(5.05) 1.G59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 174.548(D) CA :: 45.500(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.983(D) HA2 :: 4.288(D) HA3 :: 3.813(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.813(D) Ave N Shift Values>> N :: 109.91(4.29) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 174.417(D) CA :: 60.957(D) CB :: 33.132(D) CG1 :: 22.778(D) CG2 :: 23.749(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.738(D) HA :: 4.398(D) HB :: 2.408(D) HG11 :: 1.323(D) HG12 :: 1.323(D) HG13 :: 1.323(D) HG21 :: 1.266(D) HG22 :: 1.266(D) HG23 :: 1.266(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.000(D) Ave N Shift Values>> N :: 121.02(4.96) 1.P61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.65 C 0.33 C Shift Assignments>> C :: 176.707(D) CA :: 63.628(D) CB :: 33.854(D) CG :: 27.700(D) CD :: 51.600(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.532(D) HB2 :: 1.768(D) HB3 :: 2.491(D) HG2 :: 2.147(D) HG3 :: 2.044(D) HD2 :: 3.792(D) HD3 :: 4.151(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.S62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.692(D) CA :: 60.000(D) CB :: 63.300(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.419(D) HA :: 4.324(D) HB2 :: 4.158(D) HB3 :: 4.017(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.139(D) Ave N Shift Values>> N :: 116.3(3.95) 1.R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.41 C 0.34 K 0.19 L 0.02 G 0.02 C Shift Assignments>> C :: 175.364(D) CA :: 56.771(D) CB :: 29.896(D) CG :: 27.632(D) CD :: 42.515(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 6.918(D) HA :: 4.318(D) HB2 :: 1.720(D) HB3 :: 1.790(D) HG2 :: 1.523(D) HG3 :: 1.307(D) HD2 :: 3.182(D) HD3 :: 3.119(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 116.026(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.F64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.38 Y 0.32 C 0.28 C Shift Assignments>> C :: 174.212(D) CA :: 56.126(D) CB :: 39.914(D) CD1 :: 131.788(D) CE1 :: 131.012(D) CZ :: 130.700(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.725(D) HA :: 5.101(D) HB2 :: 3.216(D) HB3 :: 2.761(D) HD1 :: 7.254(D) HD2 :: 7.254(D) HE1 :: 7.322(D) HE2 :: 7.322(D) HZ :: 7.505(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.900(D) Ave N Shift Values>> N :: 120.69(4.18) 1.S65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.85 T 0.14 HN Overlap>> 1.G68 1.G68 C Shift Assignments>> C :: 171.861(D) CA :: 58.000(D) CB :: 66.309(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.362(D) HA :: 4.598(D) HB2 :: 3.800(D) HB3 :: 3.800(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.581(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.5 L 0.19 R 0.14 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.965(D) CA :: 44.607(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.759(D) HA2 :: 5.379(S) HA3 :: 3.964(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.681(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.9 T 0.09 C Shift Assignments>> C :: 174.356(D) CA :: 57.327(D) CB :: 66.214(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.112(D) HA :: 4.893(D) HB2 :: 3.800(D) HB3 :: 3.901(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.425(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 HN Overlap>> 1.S65 1.S65 C Shift Assignments>> C :: 171.861(D) CA :: 45.200(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.468(D) HA2 :: 4.956(D) HA3 :: 3.832(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.600(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 174.452(D) CA :: 58.441(D) CB :: 64.914(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.030(D) HA :: 4.446(D) HB2 :: 3.778(D) HB3 :: 3.778(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 109.300(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.67 C 0.23 L 0.03 P 0.02 A 0.02 C Shift Assignments>> C :: 172.917(D) CA :: 47.393(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.097(D) HA2 :: 4.258(D) HA3 :: 4.035(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.566(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.356(D) CA :: 61.519(D) CB :: 71.129(D) CG2 :: 21.162(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.228(D) HA :: 4.824(D) HB :: 4.874(D) HG21 :: 1.018(D) HG22 :: 1.018(D) HG23 :: 1.018(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.926(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 E 0.24 M 0.18 I 0.01 C Shift Assignments>> C :: 174.068(D) CA :: 56.683(D) CB :: 32.919(D) CG :: 36.787(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.062(D) HA :: 5.024(D) HB2 :: 2.005(D) HB3 :: 1.918(D) HG2 :: 2.270(D) HG3 :: 2.184(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.600(D) Ave N Shift Values>> N :: 120.68(3.68) 1.F73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.34 C 0.27 Y 0.22 G 0.14 C Shift Assignments>> C :: 175.939(D) CA :: 57.357(D) CB :: 43.500(D) CD1 :: 130.753(D) CE1 :: 129.977(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.897(D) HA :: 5.326(D) HB2 :: 2.883(D) HB3 :: 3.689(D) HD1 :: 6.893(D) HD2 :: 6.893(D) HE1 :: 7.279(D) HE2 :: 7.279(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.395(D) Ave N Shift Values>> N :: 120.69(4.18) 1.T74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.78 C 0.21 C Shift Assignments>> C :: 172.053(D) CA :: 61.313(D) CB :: 72.614(D) CG2 :: 21.797(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.046(D) HA :: 5.462(D) HB :: 3.926(D) HG21 :: 1.128(D) HG22 :: 1.128(D) HG23 :: 1.128(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.454(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F75 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> F 0.36 Y 0.36 C 0.27 C Shift Assignments>> C :: 173.444(D) CA :: 55.540(D) CB :: 39.300(D) CE1 :: 131.012(D) CZ :: 128.941(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.050(D) HA :: 4.798(D) HB2 :: 1.240(S) HB3 :: 0.160(A) HE1 :: 6.143(D) HE2 :: 6.143(D) HZ :: 6.331(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 128.473(D) Ave N Shift Values>> N :: 120.69(4.18) 1.T76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 172.923(D) CA :: 60.400(D) CB :: 72.014(D) CG2 :: 20.837(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.349(D) HA :: 5.105(D) HB :: 3.478(D) HG21 :: 0.827(D) HG22 :: 0.827(D) HG23 :: 0.827(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 122.400(D) Ave N Shift Values>> N :: 115.7(5.05) 1.I77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 176.707(D) CA :: 60.229(D) CB :: 39.300(D) CG1 :: 26.337(D) CG2 :: 17.224(D) CD1 :: 13.386(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.412(D) HA :: 4.286(D) HB :: 1.446(D) HG12 :: 0.517(D) HG13 :: 0.975(D) HG21 :: 0.494(D) HG22 :: 0.494(D) HG23 :: 0.494(D) HD11 :: 0.500(D) HD12 :: 0.500(D) HD13 :: 0.500(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.807(D) Ave N Shift Values>> N :: 121.6(4.72) 1.S78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.260(D) CA :: 60.992(D) CB :: 62.919(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.193(D) HA :: 3.902(D) HB2 :: 3.818(D) HB3 :: 3.818(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 121.707(D) Ave N Shift Values>> N :: 116.3(3.95) 1.S79 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.068(D) CA :: 56.684(D) CB :: 62.600(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.223(S) HA :: 3.990(D) HB2 :: 3.641(D) HB3 :: 3.641(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.400(D) Ave N Shift Values>> N :: 116.3(3.95) 1.L80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 L 0.31 R 0.22 G 0.05 C Shift Assignments>> C :: 176.515(D) CA :: 57.152(D) CB :: 42.900(D) CG :: 26.700(D) CD1 :: 26.900(D) CD2 :: 26.900(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.001(D) HA :: 4.000(D) HB2 :: 1.476(D) HB3 :: 1.882(D) HG :: 1.553(D) HD11 :: 0.977(D) HD12 :: 0.977(D) HD13 :: 0.977(D) HD21 :: 0.709(D) HD22 :: 0.709(D) HD23 :: 0.709(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.974(D) Ave N Shift Values>> N :: 121.98(4.07) 1.Q81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 Q 0.24 K 0.23 M 0.13 R 0.05 E 0.03 C Shift Assignments>> C :: 174.786(D) CA :: 52.868(D) CB :: 29.573(D) CG :: 33.132(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.099(D) HA :: 4.955(D) HB2 :: 2.522(D) HB3 :: 1.599(D) HG2 :: 2.545(D) HG3 :: 2.273(D) HE21 :: 6.960(D) HE22 :: 6.839(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.700(D) NE2 :: 114.104(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 178.722(D) CA :: 66.582(D) CB :: 32.101(D) CG :: 28.279(D) CD :: 50.280(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.101(D) HB2 :: 2.460(D) HB3 :: 2.069(D) HG2 :: 2.028(D) HG3 :: 2.357(D) HD2 :: 3.968(D) HD3 :: 3.723(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 E 0.29 K 0.15 I 0.1 Q 0.09 M 0.01 R 0.01 C Shift Assignments>> C :: 176.313(D) CA :: 57.915(D) CB :: 28.451(D) CG :: 35.771(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.548(D) HA :: 4.412(D) HB2 :: 2.262(D) HB3 :: 2.170(D) HG2 :: 2.353(D) HG3 :: 2.232(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 114.700(D) Ave N Shift Values>> N :: 120.68(3.68) 1.D84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 L 0.17 C 0.11 K 0.11 F 0.1 N 0.1 Y 0.08 R 0.02 HN Overlap>> 1.A45 1.A45 C Shift Assignments>> C :: 177.475(D) CA :: 54.660(D) CB :: 40.900(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.352(D) HA :: 4.697(D) HB2 :: 3.148(D) HB3 :: 3.035(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.836(D) Ave N Shift Values>> N :: 120.73(4.2) 1.L85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.36 R 0.1 K 0.01 C Shift Assignments>> C :: 175.172(D) CA :: 58.032(D) CB :: 41.600(D) CG :: 27.300(D) CD1 :: 26.014(D) CD2 :: 24.592(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.191(D) HA :: 4.115(D) HB2 :: 1.958(D) HB3 :: 1.860(D) HG :: 1.952(D) HD11 :: 1.186(D) HD12 :: 1.186(D) HD13 :: 1.186(D) HD21 :: 0.974(D) HD22 :: 0.974(D) HD23 :: 0.974(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.669(D) Ave N Shift Values>> N :: 121.98(4.07) 1.A86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.66 M 0.18 L 0.08 C 0.06 C Shift Assignments>> C :: 175.364(D) CA :: 52.300(D) CB :: 20.886(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.822(D) HA :: 4.420(D) HB1 :: 1.043(D) HB2 :: 1.043(D) HB3 :: 1.043(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.545(D) Ave N Shift Values>> N :: 123.23(3.7) 1.T87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 172.960(D) CA :: 62.163(D) CB :: 69.414(D) CG2 :: 20.781(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.832(D) HA :: 5.294(D) HB :: 3.835(D) HG21 :: 0.621(D) HG22 :: 0.621(D) HG23 :: 0.621(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.400(D) Ave N Shift Values>> N :: 115.7(5.05) 1.Y88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.42 HN Overlap>> 1.V21 1.V21 C Shift Assignments>> C :: 176.707(D) CA :: 56.500(D) CB :: 41.600(D) CD1 :: 133.600(D) CE1 :: 117.553(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.623(D) HA :: 5.313(D) HB2 :: 2.554(D) HB3 :: 2.611(D) HD1 :: 6.824(D) HD2 :: 6.824(D) HE1 :: 6.774(D) HE2 :: 6.774(D) HH :: 10.619(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 124.630(D) Ave N Shift Values>> N :: 120.79(4.69) 1.Y89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.72 C 0.21 Y 0.05 C Shift Assignments>> C :: 174.836(D) CA :: 58.100(D) CB :: 45.800(D) CD1 :: 132.047(D) CE1 :: 118.847(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.036(D) HA :: 5.532(D) HB2 :: 3.435(D) HB3 :: 2.625(D) HD1 :: 7.110(D) HD2 :: 7.110(D) HE1 :: 6.740(D) HE2 :: 6.740(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.084(D) Ave N Shift Values>> N :: 120.79(4.69) 1.C90 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.82 C 0.08 L 0.06 C Shift Assignments>> C :: 172.773(D) CA :: 52.375(D) CB :: 45.750(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.482(D) HA :: 5.458(D) HB2 :: 2.353(D) HB3 :: 1.169(S) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 114.893(D) Ave N Shift Values>> N :: 119.95(4.79) 1.Q91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> M 0.44 C 0.37 Q 0.11 E 0.05 K 0.01 C Shift Assignments>> C :: 174.548(D) CA :: 54.514(D) CB :: 32.808(D) CG :: 33.779(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.761(D) HA :: 4.909(D) HB2 :: 1.186(D) HB3 :: 1.768(D) HG2 :: 0.882(S) HG3 :: 1.663(D) HE21 :: 6.025(D) HE22 :: 6.025(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.900(D) NE2 :: 111.908(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 K 0.26 R 0.22 M 0.12 Q 0.06 P 0.01 C Shift Assignments>> C :: 175.172(D) CA :: 53.137(D) CB :: 28.900(D) CG :: 31.514(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.190(D) HA :: 5.325(D) HB2 :: 2.580(D) HB3 :: 1.960(D) HG2 :: 2.251(D) HG3 :: 2.914(D) HE21 :: 7.355(D) HE22 :: 7.528(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.000(D) NE2 :: 110.444(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.78 Y 0.18 W 0.02 C Shift Assignments>> C :: 174.212(D) CA :: 55.200(D) CB :: 36.035(D) CD1 :: 134.894(D) CE1 :: 118.070(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.860(D) HA :: 4.243(D) HB2 :: 2.520(D) HB3 :: 1.426(S) HD1 :: 6.748(D) HD2 :: 6.748(D) HE1 :: 6.657(D) HE2 :: 6.657(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.082(D) Ave N Shift Values>> N :: 120.79(4.69) 1.D94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.31 L 0.24 C 0.12 K 0.07 G 0.06 F 0.06 D 0.04 Y 0.04 C Shift Assignments>> C :: 176.803(D) CA :: 56.800(D) CB :: 43.500(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.683(D) HA :: 4.196(D) HB2 :: 2.662(D) HB3 :: 2.954(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.100(D) Ave N Shift Values>> N :: 120.73(4.2) 1.N95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 G 0.19 R 0.15 D 0.14 C 0.12 K 0.03 F 0.02 N 0.02 Y 0.01 C Shift Assignments>> C :: 173.540(D) CA :: 52.405(D) CB :: 43.500(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.226(D) HA :: 4.910(D) HB2 :: 2.563(D) HB3 :: 2.657(D) HD21 :: 7.649(D) HD22 :: 6.656(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.400(D) ND2 :: 113.657(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L96 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.61 C 0.2 A 0.08 R 0.07 G 0.02 C Shift Assignments>> C :: 175.320(D) CA :: 53.192(D) CB :: 42.191(D) CG :: 27.308(D) CD1 :: 25.600(D) CD2 :: 22.778(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.269(D) HA :: 3.678(D) HB2 :: 1.280(D) HB3 :: 0.340(S) HG :: 1.045(D) HD11 :: 0.576(D) HD12 :: 0.576(D) HD13 :: 0.576(D) HD21 :: -0.459(S) HD22 :: -0.459(S) HD23 :: -0.459(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.400(D) Ave N Shift Values>> N :: 121.98(4.07) 1.P97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.84 P 0.14 C Shift Assignments>> CA :: 61.927(D) CB :: 34.750(D) CG :: 24.720(D) CD :: 50.603(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.449(D) HB2 :: 2.029(D) HB3 :: 2.029(D) HG2 :: 2.032(D) HG3 :: 2.032(D) HD2 :: 3.215(D) HD3 :: 3.773(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.Y98 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.6 Y 0.39 C Shift Assignments>> C :: 175.795(D) CA :: 55.457(D) CB :: 36.700(D) CD1 :: 131.271(D) CE1 :: 118.847(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 5.290(A) HA :: 5.074(D) HB2 :: 2.754(D) HB3 :: 3.288(D) HD1 :: 6.648(D) HD2 :: 6.648(D) HE1 :: 6.020(D) HE2 :: 6.020(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.184(D) Ave N Shift Values>> N :: 120.79(4.69) 1.T99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.77 T 0.22 C Shift Assignments>> C :: 173.205(D) CA :: 60.113(D) CB :: 72.314(D) CG2 :: 24.211(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.254(D) HA :: 4.898(D) HB :: 4.626(D) HG21 :: 1.497(D) HG22 :: 1.497(D) HG23 :: 1.497(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.900(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.36 Y 0.27 C 0.23 G 0.13 C Shift Assignments>> C :: 179.682(D) CA :: 57.240(D) CB :: 43.559(D) CD1 :: 132.047(D) CE1 :: 131.012(D) CZ :: 128.682(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.779(D) HA :: 5.384(D) HB2 :: 2.943(D) HB3 :: 3.709(D) HD1 :: 7.109(D) HD2 :: 7.109(D) HE1 :: 6.628(D) HE2 :: 6.628(D) HZ :: 6.235(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.867(D) Ave N Shift Values>> N :: 120.69(4.18) 1.G101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 173.396(D) CA :: 45.135(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.922(D) HA2 :: 4.395(D) HA3 :: 4.395(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.500(D) Ave N Shift Values>> N :: 109.91(4.29) 1.Q102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 Q 0.22 K 0.22 E 0.12 R 0.05 I 0.04 M 0.01 C Shift Assignments>> C :: 177.283(D) CA :: 58.852(D) CB :: 28.300(D) CG :: 34.119(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.474(D) HA :: 4.454(D) HB2 :: 2.495(D) HB3 :: 2.606(D) HG2 :: 2.869(D) HG3 :: 2.869(D) HE21 :: 7.825(D) HE22 :: 7.381(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 113.400(D) NE2 :: 112.973(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 172.677(D) CA :: 45.832(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.088(D) HA2 :: 3.697(D) HA3 :: 4.004(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.701(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 174.051(D) CA :: 61.636(D) CB :: 72.658(D) CG2 :: 21.543(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.986(D) HA :: 4.780(D) HB :: 3.735(D) HG21 :: 1.032(D) HG22 :: 1.032(D) HG23 :: 1.032(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.700(D) Ave N Shift Values>> N :: 115.7(5.05) 1.K105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 K 0.35 R 0.23 M 0.03 G 0.01 C Shift Assignments>> C :: 174.172(D) CA :: 56.800(D) CB :: 33.500(D) CG :: 25.227(D) CD :: 29.800(D) CE :: 42.200(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.310(D) HA :: 4.642(D) HB2 :: 1.813(D) HB3 :: 1.985(D) HG2 :: 1.375(D) HG3 :: 1.472(D) HD2 :: 1.741(D) HD3 :: 1.649(D) HE2 :: 3.044(D) HE3 :: 2.974(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 129.800(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.41 C 0.27 L 0.17 R 0.13 C Shift Assignments>> C :: 175.316(D) CA :: 54.500(D) CB :: 44.800(D) CG :: 28.279(D) CD1 :: 26.400(D) CD2 :: 26.400(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.497(D) HA :: 5.276(D) HB2 :: 1.704(D) HB3 :: 2.230(D) HG :: 1.801(D) HD11 :: 0.933(D) HD12 :: 0.933(D) HD13 :: 0.933(D) HD21 :: 0.949(D) HD22 :: 0.949(D) HD23 :: 0.949(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.808(D) Ave N Shift Values>> N :: 121.98(4.07) 1.E107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.63 M 0.19 E 0.15 C Shift Assignments>> C :: 174.452(D) CA :: 54.700(D) CB :: 33.200(D) CG :: 37.041(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.805(D) HA :: 4.710(D) HB2 :: 2.089(D) HB3 :: 1.976(D) HG2 :: 2.219(D) HG3 :: 2.219(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.200(D) Ave N Shift Values>> N :: 120.68(3.68) 1.I108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 C 0.41 C Shift Assignments>> C :: 176.475(D) CA :: 59.100(D) CB :: 39.300(D) CG1 :: 28.657(D) CG2 :: 18.186(D) CD1 :: 13.286(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.852(D) HA :: 4.969(D) HB :: 1.829(D) HG12 :: 1.209(D) HG13 :: 1.582(D) HG21 :: 0.917(D) HG22 :: 0.917(D) HG23 :: 0.917(D) HD11 :: 0.849(D) HD12 :: 0.849(D) HD13 :: 0.849(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.775(D) Ave N Shift Values>> N :: 121.6(4.72) 1.K109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.36 C 0.36 R 0.22 M 0.03 G 0.01 HN Overlap>> 1.L56 1.L56 C Shift Assignments>> C :: 175.263(D) CA :: 56.654(D) CB :: 33.565(D) CG :: 25.100(D) CD :: 29.673(D) CE :: 42.191(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.531(D) HA :: 4.303(D) HB2 :: 1.600(D) HB3 :: 1.763(D) HG2 :: 1.375(D) HG3 :: 1.375(D) HD2 :: 1.652(D) HD3 :: 1.652(D) HE2 :: 2.960(D) HE3 :: 2.960(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 129.321(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 R 0.38 G 0.12 K 0.09 C Shift Assignments>> C :: 180.978(D) CA :: 57.721(D) CB :: 31.870(D) CG :: 27.308(D) CD :: 43.809(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.153(D) HA :: 4.263(D) HB2 :: 1.918(D) HB3 :: 1.788(D) HG2 :: 1.697(D) HG3 :: 1.697(D) HD2 :: 3.261(D) HD3 :: 3.261(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 129.640(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 94 #Suspicious: 10 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 108 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 2 #Duplicate: 450 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 1 #Duplicate: 724 #Unknown: 0 #Suspicious: 18 #Anomalous: 2 N Shift Results: #Consistent: 1 #Duplicate: 114 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D3 C = 175.700(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.8832e-01 1.D3 CA = 54.100(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.4148e-01 1.D3 CB = 41.300(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.1938e-01 1.D3 H = 8.433(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.5660e-01 1.D3 HA = 4.671(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.4400e-01 1.D3 HB2 = 2.671(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.1193e-01 1.D3 HB3 = 2.591(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.0702e-01 1.D3 N = 124.000(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.3623e-01 1.I4 C = 175.707(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.5379e-01 1.I4 CA = 62.340(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.8733e-01 1.I4 CB = 38.387(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.2642e-01 1.I4 CG1 = 28.118(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.4013e-01 1.I4 CG2 = 18.486(D), Expected = 17.36, Std = 1.6000, ChiSquare = 4.8159e-01 1.I4 CD1 = 13.794(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.4066e-01 1.I4 H = 8.594(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.3805e-01 1.I4 HA = 3.803(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.7837e-01 1.I4 HB = 1.769(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.2034e-01 1.I4 HG12 = 1.578(D), Expected = 1.30, Std = 0.4000, ChiSquare = 4.8706e-01 1.I4 HG13 = 0.740(D), Expected = 1.24, Std = 0.4000, ChiSquare = 2.1130e-01 1.I4 HG21 = 0.860(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.3609e-01 1.I4 HG22 = 0.860(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.3609e-01 1.I4 HG23 = 0.860(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.3609e-01 1.I4 HD11 = 0.804(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.2884e-01 1.I4 HD12 = 0.804(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.2884e-01 1.I4 HD13 = 0.804(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.2884e-01 1.I4 N = 124.009(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.0978e-01 1.Q5 C = 175.652(D), Expected = 176.39, Std = 1.9600, ChiSquare = 7.0652e-01 1.Q5 CA = 55.188(D), Expected = 56.62, Std = 2.1900, ChiSquare = 5.1319e-01 1.Q5 CB = 30.685(D), Expected = 29.10, Std = 1.9700, ChiSquare = 4.2107e-01 1.Q5 CG = 34.246(D), Expected = 33.72, Std = 1.1000, ChiSquare = 6.3252e-01 1.Q5 H = 8.717(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.2278e-01 1.Q5 HA = 4.562(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.2158e-01 1.Q5 HB2 = 2.135(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.6145e-01 1.Q5 HB3 = 2.030(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.7249e-01 1.Q5 HG2 = 2.449(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.5644e-01 1.Q5 HG3 = 2.407(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.6418e-01 1.Q5 HE21 = 7.691(D), Expected = 7.17, Std = 0.4600, ChiSquare = 2.5738e-01 1.Q5 HE22 = 6.869(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.8166e-01 1.Q5 N = 128.596(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.0496e-02 1.Q5 NE2 = 113.109(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.5489e-01 1.M6 C = 176.659(D), Expected = 176.30, Std = 2.1300, ChiSquare = 8.6615e-01 1.M6 CA = 51.877(D), Expected = 56.16, Std = 2.3400, ChiSquare = 6.7199e-02 1.M6 CB = 30.900(D), Expected = 32.90, Std = 2.2300, ChiSquare = 3.6979e-01 1.M6 CG = 30.800(D), Expected = 32.07, Std = 1.4500, ChiSquare = 3.8111e-01 1.M6 CE = 16.631(D), Expected = 17.21, Std = 3.4200, ChiSquare = 8.6556e-01 1.M6 H = 9.088(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.6759e-01 1.M6 HA = 5.670(D), Expected = 4.39, Std = 0.4600, ChiSquare = 5.3924e-03 1.M6 HB2 = 2.398(D), Expected = 2.03, Std = 0.3800, ChiSquare = 3.3283e-01 1.M6 HB3 = 2.398(D), Expected = 2.01, Std = 0.3600, ChiSquare = 2.8113e-01 1.M6 HG2 = 1.899(D), Expected = 2.44, Std = 0.3600, ChiSquare = 1.3290e-01 1.M6 HG3 = 1.654(D), Expected = 2.41, Std = 0.4000, ChiSquare = 5.8758e-02 1.M6 HE1 = 1.650(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.5501e-01 1.M6 HE2 = 1.650(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.5501e-01 1.M6 HE3 = 1.650(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.5501e-01 1.M6 N = 124.118(D), Expected = 120.10, Std = 3.8800, ChiSquare = 3.0040e-01 1.T7 C = 173.970(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.2634e-01 1.T7 CA = 62.399(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.2706e-01 1.T7 CB = 70.314(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.9176e-01 1.T7 CG2 = 21.352(D), Expected = 21.44, Std = 1.3900, ChiSquare = 9.4952e-01 1.T7 H = 9.614(D), Expected = 8.27, Std = 0.6200, ChiSquare = 3.0178e-02 1.T7 HA = 4.829(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.8518e-01 1.T7 HB = 4.212(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.0962e-01 1.T7 HG21 = 1.314(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.8232e-01 1.T7 HG22 = 1.314(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.8232e-01 1.T7 HG23 = 1.314(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.8232e-01 1.T7 N = 120.262(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.6633e-01 1.Q8 C = 175.268(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.6702e-01 1.Q8 CA = 54.600(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.5633e-01 1.Q8 CB = 31.200(D), Expected = 29.10, Std = 1.9700, ChiSquare = 2.8643e-01 1.Q8 CG = 34.500(D), Expected = 33.72, Std = 1.1000, ChiSquare = 4.7827e-01 1.Q8 H = 9.780(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.1865e-02 1.Q8 HA = 5.667(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.6200e-03 1.Q8 HB2 = 2.356(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.7446e-01 1.Q8 HB3 = 2.143(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.2246e-01 1.Q8 HG2 = 2.318(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.9450e-01 1.Q8 HG3 = 2.830(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.8642e-02 1.Q8 HE21 = 7.699(D), Expected = 7.17, Std = 0.4600, ChiSquare = 2.5014e-01 1.Q8 HE22 = 7.169(D), Expected = 7.07, Std = 0.4900, ChiSquare = 8.3988e-01 1.Q8 N = 132.000(D), Expected = 119.92, Std = 4.0100, ChiSquare = 2.5913e-03 1.Q8 NE2 = 110.407(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.2365e-01 1.S9 C = 171.266(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.9200e-02 1.S9 CA = 55.457(D), Expected = 58.57, Std = 2.1200, ChiSquare = 1.4200e-01 1.S9 CB = 65.810(D), Expected = 63.80, Std = 1.5700, ChiSquare = 2.0046e-01 1.S9 H = 9.073(D), Expected = 8.29, Std = 0.6200, ChiSquare = 2.0662e-01 1.S9 HA = 4.856(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.2102e-01 1.S9 HB2 = 3.815(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.2265e-01 1.S9 HB3 = 3.815(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.5918e-01 1.S9 N = 120.581(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.7845e-01 1.P10 CA = 63.222(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.6207e-01 1.P10 CB = 35.073(D), Expected = 31.81, Std = 1.5400, ChiSquare = 3.4105e-02 1.P10 CG = 25.690(D), Expected = 27.14, Std = 1.1800, ChiSquare = 2.1914e-01 1.P10 CD = 49.309(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.5048e-01 1.P10 HA = 5.231(D), Expected = 4.41, Std = 0.3600, ChiSquare = 2.2575e-02 1.P10 HB2 = 2.690(D), Expected = 2.05, Std = 0.3900, ChiSquare = 1.0079e-01 1.P10 HB3 = 2.565(D), Expected = 2.05, Std = 0.3900, ChiSquare = 1.8666e-01 1.P10 HG2 = 2.266(D), Expected = 1.93, Std = 0.3600, ChiSquare = 3.5065e-01 1.P10 HG3 = 1.698(D), Expected = 1.92, Std = 0.3700, ChiSquare = 5.4851e-01 1.P10 HD2 = 3.789(D), Expected = 3.64, Std = 0.3600, ChiSquare = 6.7896e-01 1.P10 HD3 = 3.845(D), Expected = 3.63, Std = 0.4000, ChiSquare = 5.9092e-01 1.S11 C = 175.843(D), Expected = 174.53, Std = 1.7300, ChiSquare = 4.4788e-01 1.S11 CA = 60.911(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.6949e-01 1.S11 CB = 63.300(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.5013e-01 1.S11 HA = 5.005(D), Expected = 4.51, Std = 0.4300, ChiSquare = 2.4967e-01 1.S11 HB2 = 4.150(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.5184e-01 1.S11 HB3 = 4.150(D), Expected = 3.87, Std = 0.3100, ChiSquare = 3.6641e-01 1.S12 C = 172.071(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.5520e-01 1.S12 CA = 57.474(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.0517e-01 1.S12 CB = 65.214(D), Expected = 63.80, Std = 1.5700, ChiSquare = 3.6778e-01 1.S12 H = 7.840(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.6796e-01 1.S12 HA = 5.313(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.1840e-02 1.S12 HB2 = 3.972(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.5106e-01 1.S12 HB3 = 3.972(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.4213e-01 1.S12 N = 115.700(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.7927e-01 1.L13 C = 174.260(D), Expected = 176.97, Std = 2.0900, ChiSquare = 1.9475e-01 1.L13 CA = 55.423(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.1819e-01 1.L13 CB = 46.800(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.7232e-02 1.L13 CG = 27.259(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.9565e-01 1.L13 H = 8.689(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.7058e-01 1.L13 HA = 4.709(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.0786e-01 1.L13 HB2 = 1.662(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.2502e-01 1.L13 HB3 = 1.559(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.7562e-01 1.L13 HG = 1.606(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.4148e-01 1.L13 HD11 = 0.980(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L13 HD12 = 0.980(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L13 HD13 = 0.980(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L13 HD21 = 0.991(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.0937e-01 1.L13 HD22 = 0.991(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.0937e-01 1.L13 HD23 = 0.991(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.0937e-01 1.L13 N = 124.247(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.7753e-01 1.S14 C = 173.588(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.8609e-01 1.S14 CA = 56.478(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.2374e-01 1.S14 CB = 64.214(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9202e-01 1.S14 H = 8.541(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.8560e-01 1.S14 HA = 5.459(D), Expected = 4.51, Std = 0.4300, ChiSquare = 2.7316e-02 1.S14 HB2 = 3.720(D), Expected = 3.88, Std = 0.2900, ChiSquare = 5.8114e-01 1.S14 HB3 = 3.720(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.2848e-01 1.S14 N = 119.600(D), Expected = 116.30, Std = 3.9500, ChiSquare = 4.0347e-01 1.A15 C = 175.124(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.1963e-01 1.A15 CA = 51.085(D), Expected = 53.16, Std = 2.0600, ChiSquare = 3.1380e-01 1.A15 CB = 23.200(D), Expected = 18.90, Std = 1.8500, ChiSquare = 2.0108e-02 1.A15 H = 8.620(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.8393e-01 1.A15 HA = 4.780(D), Expected = 4.26, Std = 0.4200, ChiSquare = 2.1568e-01 1.A15 HB1 = 1.403(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.2670e-01 1.A15 HB2 = 1.403(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.2670e-01 1.A15 HB3 = 1.403(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.2670e-01 1.A15 N = 128.300(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.7060e-01 1.S16 C = 173.972(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.4704e-01 1.S16 CA = 57.855(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.3592e-01 1.S16 CB = 64.956(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.6154e-01 1.S16 H = 8.696(D), Expected = 8.29, Std = 0.6200, ChiSquare = 5.1257e-01 1.S16 HA = 4.968(D), Expected = 4.51, Std = 0.4300, ChiSquare = 2.8682e-01 1.S16 HB2 = 3.936(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.4688e-01 1.S16 HB3 = 3.689(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.5931e-01 1.S16 N = 116.525(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.5458e-01 1.V17 C = 178.003(D), Expected = 175.69, Std = 2.0300, ChiSquare = 2.5453e-01 1.V17 CA = 65.426(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.3251e-01 1.V17 CB = 31.405(D), Expected = 32.66, Std = 1.9100, ChiSquare = 5.1114e-01 1.V17 CG1 = 21.035(D), Expected = 21.38, Std = 1.5300, ChiSquare = 8.2160e-01 1.V17 CG2 = 23.200(D), Expected = 21.31, Std = 1.7600, ChiSquare = 2.8288e-01 1.V17 H = 8.590(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.7263e-01 1.V17 HA = 3.518(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.6003e-01 1.V17 HB = 1.981(D), Expected = 1.99, Std = 0.3300, ChiSquare = 9.7824e-01 1.V17 HG11 = 1.081(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7208e-01 1.V17 HG12 = 1.081(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7208e-01 1.V17 HG13 = 1.081(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7208e-01 1.V17 HG21 = 1.025(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.0132e-01 1.V17 HG22 = 1.025(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.0132e-01 1.V17 HG23 = 1.025(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.0132e-01 1.V17 N = 122.738(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.2906e-01 1.G18 C = 174.980(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.2801e-01 1.G18 CA = 44.624(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.1906e-01 1.G18 H = 10.039(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.1679e-02 1.G18 HA2 = 4.406(D), Expected = 3.95, Std = 0.4000, ChiSquare = 2.5429e-01 1.G18 HA3 = 3.780(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.0766e-01 1.G18 N = 117.732(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.8257e-02 1.D19 C = 175.220(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.0138e-01 1.D19 CA = 55.012(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.1476e-01 1.D19 CB = 41.796(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.1164e-01 1.D19 H = 8.131(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.2700e-01 1.D19 HA = 4.638(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.2803e-01 1.D19 HB2 = 2.957(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.5429e-01 1.D19 HB3 = 2.613(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.6418e-01 1.D19 N = 122.036(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.5584e-01 1.R20 C = 176.879(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.5708e-01 1.R20 CA = 54.954(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.0755e-01 1.R20 CB = 31.600(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.9537e-01 1.R20 CG = 28.149(D), Expected = 27.31, Std = 1.6500, ChiSquare = 6.1111e-01 1.R20 CD = 43.500(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.1613e-01 1.R20 H = 8.256(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.7873e-01 1.R20 HA = 4.965(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.1421e-01 1.R20 HB2 = 1.795(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.8575e-01 1.R20 HB3 = 1.714(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.1365e-01 1.R20 HG2 = 1.521(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.2703e-01 1.R20 HG3 = 1.299(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.9800e-01 1.R20 HD2 = 3.147(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.4108e-01 1.R20 HD3 = 3.147(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.3841e-01 1.R20 N = 120.476(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.7259e-01 1.V21 C = 173.972(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.9738e-01 1.V21 CA = 60.581(D), Expected = 62.48, Std = 3.0400, ChiSquare = 5.3219e-01 1.V21 CB = 35.800(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.0018e-01 1.V21 CG1 = 21.416(D), Expected = 21.38, Std = 1.5300, ChiSquare = 9.8123e-01 1.V21 CG2 = 21.924(D), Expected = 21.31, Std = 1.7600, ChiSquare = 7.2719e-01 1.V21 H = 8.630(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.3203e-01 1.V21 HA = 4.515(D), Expected = 4.16, Std = 0.5700, ChiSquare = 5.3341e-01 1.V21 HB = 1.841(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.5162e-01 1.V21 HG11 = 0.807(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.0272e-01 1.V21 HG12 = 0.807(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.0272e-01 1.V21 HG13 = 0.807(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.0272e-01 1.V21 HG21 = 0.801(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.2034e-01 1.V21 HG22 = 0.801(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.2034e-01 1.V21 HG23 = 0.801(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.2034e-01 1.V21 N = 124.630(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.6672e-01 1.T22 C = 173.205(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.3834e-01 1.T22 CA = 61.578(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.3344e-01 1.T22 CB = 71.714(D), Expected = 69.64, Std = 1.7000, ChiSquare = 2.2246e-01 1.T22 CG2 = 21.797(D), Expected = 21.44, Std = 1.3900, ChiSquare = 7.9731e-01 1.T22 H = 8.155(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.5285e-01 1.T22 HA = 5.237(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.3003e-01 1.T22 HB = 3.782(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.9434e-01 1.T22 HG21 = 1.093(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1088e-01 1.T22 HG22 = 1.093(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1088e-01 1.T22 HG23 = 1.093(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1088e-01 1.T22 N = 119.277(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.7875e-01 1.I23 C = 174.500(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.9845e-01 1.I23 CA = 60.845(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.8871e-01 1.I23 CB = 42.090(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.3069e-02 1.I23 CG1 = 28.022(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.7261e-01 1.I23 CG2 = 18.748(D), Expected = 17.36, Std = 1.6000, ChiSquare = 3.8567e-01 1.I23 CD1 = 13.686(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.8510e-01 1.I23 H = 9.477(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.6513e-02 1.I23 HA = 4.626(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.4683e-01 1.I23 HB = 1.718(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.9138e-01 1.I23 HG12 = 1.062(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.5184e-01 1.I23 HG13 = 1.549(D), Expected = 1.24, Std = 0.4000, ChiSquare = 4.3982e-01 1.I23 HG21 = 1.269(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.0583e-01 1.I23 HG22 = 1.269(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.0583e-01 1.I23 HG23 = 1.269(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.0583e-01 1.I23 HD11 = 0.662(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.9920e-01 1.I23 HD12 = 0.662(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.9920e-01 1.I23 HD13 = 0.662(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.9920e-01 1.I23 N = 127.300(D), Expected = 121.60, Std = 4.7200, ChiSquare = 2.2719e-01 1.T24 C = 175.028(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.1205e-01 1.T24 CA = 61.255(D), Expected = 62.15, Std = 2.7200, ChiSquare = 7.4212e-01 1.T24 CB = 72.414(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.0273e-01 1.T24 CG2 = 21.416(D), Expected = 21.44, Std = 1.3900, ChiSquare = 9.8622e-01 1.T24 H = 9.162(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.5023e-01 1.T24 HA = 5.719(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.3212e-02 1.T24 HB = 4.332(D), Expected = 4.17, Std = 0.3700, ChiSquare = 6.6150e-01 1.T24 HG21 = 1.320(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.6771e-01 1.T24 HG22 = 1.320(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.6771e-01 1.T24 HG23 = 1.320(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.6771e-01 1.T24 N = 117.440(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.3043e-01 1.C25 C = 172.437(D), Expected = 174.78, Std = 1.9900, ChiSquare = 2.3904e-01 1.C25 CA = 56.155(D), Expected = 57.43, Std = 3.4100, ChiSquare = 7.0848e-01 1.C25 CB = 49.400(D), Expected = 34.15, Std = 6.7700, ChiSquare = 2.4285e-02 1.C25 H = 9.519(D), Expected = 8.42, Std = 0.6600, ChiSquare = 9.5883e-02 1.C25 HA = 5.549(D), Expected = 4.73, Std = 0.5700, ChiSquare = 1.5076e-01 1.C25 HB2 = 2.843(D), Expected = 2.95, Std = 0.4300, ChiSquare = 8.0349e-01 1.C25 HB3 = 3.125(D), Expected = 2.98, Std = 0.4500, ChiSquare = 7.4728e-01 1.C25 N = 121.413(D), Expected = 119.95, Std = 4.7900, ChiSquare = 7.6004e-01 1.Q26 C = 175.028(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.8712e-01 1.Q26 CA = 53.811(D), Expected = 56.62, Std = 2.1900, ChiSquare = 1.9962e-01 1.Q26 CB = 32.742(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.4497e-02 1.Q26 CG = 34.627(D), Expected = 33.72, Std = 1.1000, ChiSquare = 4.0963e-01 1.Q26 H = 9.163(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.2827e-01 1.Q26 HA = 5.809(S), Expected = 4.28, Std = 0.4400, ChiSquare = 5.1085e-04 1.Q26 HB2 = 2.237(D), Expected = 2.05, Std = 0.2800, ChiSquare = 5.0422e-01 1.Q26 HB3 = 2.115(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.9593e-01 1.Q26 HG2 = 2.472(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.0018e-01 1.Q26 HG3 = 2.512(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.0793e-01 1.Q26 HE21 = 7.963(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.4724e-02 1.Q26 HE22 = 6.792(D), Expected = 7.07, Std = 0.4900, ChiSquare = 5.7048e-01 1.Q26 N = 123.700(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.4586e-01 1.Q26 NE2 = 112.271(D), Expected = 111.81, Std = 2.2000, ChiSquare = 8.3402e-01 1.A27 C = 178.626(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.0476e-01 1.A27 CA = 50.411(D), Expected = 53.16, Std = 2.0600, ChiSquare = 1.8205e-01 1.A27 CB = 24.100(D), Expected = 18.90, Std = 1.8500, ChiSquare = 4.9417e-03 1.A27 H = 9.184(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0101e-01 1.A27 HA = 5.609(D), Expected = 4.26, Std = 0.4200, ChiSquare = 1.3186e-03 1.A27 HB1 = 1.629(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.1925e-01 1.A27 HB2 = 1.629(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.1925e-01 1.A27 HB3 = 1.629(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.1925e-01 1.A27 N = 128.300(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.7060e-01 1.S28 C = 173.492(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.4851e-01 1.S28 CA = 60.639(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.2909e-01 1.S28 CB = 63.369(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.8368e-01 1.S28 H = 8.281(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.8842e-01 1.S28 HA = 4.387(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.7484e-01 1.S28 HB2 = 4.178(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.0414e-01 1.S28 HB3 = 4.078(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.0224e-01 1.S28 N = 113.935(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.4935e-01 1.Q29 C = 172.341(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.8846e-02 1.Q29 CA = 53.600(D), Expected = 56.62, Std = 2.1900, ChiSquare = 1.6790e-01 1.Q29 CB = 32.801(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.0288e-02 1.Q29 CG = 33.132(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.9296e-01 1.Q29 H = 7.470(D), Expected = 8.22, Std = 0.6200, ChiSquare = 2.2640e-01 1.Q29 HA = 4.556(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.3048e-01 1.Q29 HB2 = 1.928(D), Expected = 2.05, Std = 0.2800, ChiSquare = 6.6304e-01 1.Q29 HB3 = 2.127(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.6418e-01 1.Q29 HG2 = 2.127(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.0572e-01 1.Q29 HG3 = 2.218(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.2504e-01 1.Q29 HE21 = 7.976(D), Expected = 7.17, Std = 0.4600, ChiSquare = 7.9744e-02 1.Q29 HE22 = 6.852(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.5639e-01 1.Q29 N = 116.158(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.4817e-01 1.Q29 NE2 = 114.125(D), Expected = 111.81, Std = 2.2000, ChiSquare = 2.9267e-01 1.D30 C = 177.427(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.6558e-01 1.D30 CA = 55.800(D), Expected = 54.52, Std = 2.1000, ChiSquare = 5.4218e-01 1.D30 CB = 41.600(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8994e-01 1.D30 H = 8.143(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.4286e-01 1.D30 HA = 4.099(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.9273e-02 1.D30 HB2 = 2.544(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.9913e-01 1.D30 HB3 = 2.851(D), Expected = 2.70, Std = 0.2900, ChiSquare = 6.0258e-01 1.D30 N = 118.000(D), Expected = 120.73, Std = 4.2000, ChiSquare = 5.1569e-01 1.I31 C = 175.364(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.1510e-01 1.I31 CA = 60.816(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.8069e-01 1.I31 CB = 39.000(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.4073e-01 1.I31 CG1 = 26.661(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.6989e-01 1.I31 CG2 = 17.859(D), Expected = 17.36, Std = 1.6000, ChiSquare = 7.5514e-01 1.I31 CD1 = 16.207(D), Expected = 13.41, Std = 1.9100, ChiSquare = 1.4309e-01 1.I31 H = 8.588(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.4410e-01 1.I31 HA = 4.652(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.1958e-01 1.I31 HB = 2.377(D), Expected = 1.80, Std = 0.3100, ChiSquare = 6.2703e-02 1.I31 HG12 = 1.284(D), Expected = 1.30, Std = 0.4000, ChiSquare = 9.6809e-01 1.I31 HG13 = 1.284(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.1241e-01 1.I31 HG21 = 0.978(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.3935e-01 1.I31 HG22 = 0.978(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.3935e-01 1.I31 HG23 = 0.978(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.3935e-01 1.I31 HD11 = 0.502(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0925e-01 1.I31 HD12 = 0.502(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0925e-01 1.I31 HD13 = 0.502(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0925e-01 1.I31 N = 122.302(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.8177e-01 1.N32 C = 173.396(D), Expected = 175.16, Std = 1.7600, ChiSquare = 3.1621e-01 1.N32 CA = 55.502(D), Expected = 53.43, Std = 1.9400, ChiSquare = 2.8550e-01 1.N32 CB = 37.700(D), Expected = 38.66, Std = 1.7800, ChiSquare = 5.8966e-01 1.N32 H = 9.224(D), Expected = 8.37, Std = 0.6500, ChiSquare = 1.8890e-01 1.N32 HA = 4.214(D), Expected = 4.70, Std = 0.3900, ChiSquare = 2.1271e-01 1.N32 HB2 = 2.777(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.4607e-01 1.N32 HB3 = 2.684(D), Expected = 2.78, Std = 0.3400, ChiSquare = 7.7767e-01 1.N32 HD21 = 7.338(D), Expected = 7.27, Std = 0.5200, ChiSquare = 8.9596e-01 1.N32 HD22 = 6.837(D), Expected = 7.20, Std = 0.5200, ChiSquare = 4.8513e-01 1.N32 N = 120.008(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.4254e-01 1.N32 ND2 = 114.174(D), Expected = 112.83, Std = 2.6000, ChiSquare = 6.0521e-01 1.N33 C = 175.268(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.5107e-01 1.N33 CA = 52.359(D), Expected = 53.43, Std = 1.9400, ChiSquare = 5.8091e-01 1.N33 CB = 37.958(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.9330e-01 1.N33 H = 7.503(D), Expected = 8.37, Std = 0.6500, ChiSquare = 1.8225e-01 1.N33 HA = 4.903(D), Expected = 4.70, Std = 0.3900, ChiSquare = 6.0271e-01 1.N33 HB2 = 2.852(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.7844e-01 1.N33 HB3 = 2.852(D), Expected = 2.78, Std = 0.3400, ChiSquare = 8.3229e-01 1.N33 HD21 = 7.217(D), Expected = 7.27, Std = 0.5200, ChiSquare = 9.1882e-01 1.N33 HD22 = 6.601(D), Expected = 7.20, Std = 0.5200, ChiSquare = 2.4935e-01 1.N33 N = 117.745(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.5402e-01 1.N33 ND2 = 110.107(D), Expected = 112.83, Std = 2.6000, ChiSquare = 2.9496e-01 1.Y34 C = 173.588(D), Expected = 175.39, Std = 1.8900, ChiSquare = 3.4037e-01 1.Y34 CA = 56.361(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.2974e-01 1.Y34 CB = 34.636(D), Expected = 39.16, Std = 2.2300, ChiSquare = 4.2489e-02 1.Y34 CD1 = 133.341(D), Expected = 132.54, Std = 1.3500, ChiSquare = 5.5296e-01 1.Y34 CE1 = 118.329(D), Expected = 117.81, Std = 2.0900, ChiSquare = 8.0388e-01 1.Y34 H = 7.942(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.6823e-01 1.Y34 HA = 4.103(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.4667e-01 1.Y34 HB2 = 2.641(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.6721e-01 1.Y34 HB3 = 1.169(S), Expected = 2.91, Std = 0.3700, ChiSquare = 2.5336e-06 1.Y34 HD1 = 7.104(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.1885e-01 1.Y34 HD2 = 7.104(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.1973e-01 1.Y34 HE1 = 6.949(D), Expected = 6.64, Std = 0.5800, ChiSquare = 5.9420e-01 1.Y34 HE2 = 6.949(D), Expected = 6.63, Std = 0.6100, ChiSquare = 6.0101e-01 1.Y34 N = 120.590(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.6599e-01 1.L35 C = 175.700(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.4342e-01 1.L35 CA = 52.961(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.2370e-01 1.L35 CB = 46.400(D), Expected = 42.37, Std = 1.8600, ChiSquare = 3.0260e-02 1.L35 CG = 26.014(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.4531e-01 1.L35 CD1 = 25.000(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.7454e-01 1.L35 CD2 = 24.720(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.2760e-01 1.L35 H = 7.893(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.1491e-01 1.L35 HA = 4.748(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.6249e-01 1.L35 HB2 = 0.145(S), Expected = 1.63, Std = 0.3400, ChiSquare = 1.2559e-05 1.L35 HB3 = 0.779(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.8005e-02 1.L35 HG = 0.622(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.4055e-03 1.L35 HD11 = -0.029(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.0838e-03 1.L35 HD12 = -0.029(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.0838e-03 1.L35 HD13 = -0.029(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.0838e-03 1.L35 HD21 = -0.072(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9642e-03 1.L35 HD22 = -0.072(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9642e-03 1.L35 HD23 = -0.072(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9642e-03 1.L35 N = 125.500(D), Expected = 121.98, Std = 4.0700, ChiSquare = 3.8711e-01 1.I36 C = 175.843(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.9059e-01 1.I36 CA = 59.057(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.6222e-01 1.I36 CB = 43.618(D), Expected = 38.58, Std = 2.0900, ChiSquare = 1.5930e-02 1.I36 CG1 = 29.896(D), Expected = 27.65, Std = 2.3200, ChiSquare = 3.3299e-01 1.I36 CG2 = 18.240(D), Expected = 17.36, Std = 1.6000, ChiSquare = 5.8232e-01 1.I36 CD1 = 14.810(D), Expected = 13.41, Std = 1.9100, ChiSquare = 4.6357e-01 1.I36 H = 8.752(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.8834e-01 1.I36 HA = 4.892(D), Expected = 4.20, Std = 0.5600, ChiSquare = 2.1656e-01 1.I36 HB = 1.140(D), Expected = 1.80, Std = 0.3100, ChiSquare = 3.3252e-02 1.I36 HG12 = 1.781(D), Expected = 1.30, Std = 0.4000, ChiSquare = 2.2917e-01 1.I36 HG13 = 0.768(D), Expected = 1.24, Std = 0.4000, ChiSquare = 2.3800e-01 1.I36 HG21 = 0.096(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.5200e-02 1.I36 HG22 = 0.096(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.5200e-02 1.I36 HG23 = 0.096(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.5200e-02 1.I36 HD11 = 0.107(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8079e-02 1.I36 HD12 = 0.107(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8079e-02 1.I36 HD13 = 0.107(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8079e-02 1.I36 N = 127.763(D), Expected = 121.60, Std = 4.7200, ChiSquare = 1.9165e-01 1.W37 C = 176.000(D), Expected = 176.10, Std = 1.8900, ChiSquare = 9.5780e-01 1.W37 CA = 56.000(D), Expected = 57.71, Std = 2.6500, ChiSquare = 5.1874e-01 1.W37 CB = 32.272(D), Expected = 30.16, Std = 2.1900, ChiSquare = 3.3485e-01 1.W37 CD1 = 125.576(D), Expected = 126.16, Std = 1.7600, ChiSquare = 7.4003e-01 1.W37 CE3 = 120.141(D), Expected = 120.38, Std = 1.5000, ChiSquare = 8.7341e-01 1.W37 CZ2 = 114.188(D), Expected = 114.19, Std = 1.0900, ChiSquare = 9.9854e-01 1.W37 CZ3 = 121.694(D), Expected = 121.57, Std = 1.7600, ChiSquare = 9.4383e-01 1.W37 CH2 = 126.094(D), Expected = 123.75, Std = 1.3400, ChiSquare = 8.0247e-02 1.W37 H = 8.114(D), Expected = 8.35, Std = 0.8400, ChiSquare = 7.7875e-01 1.W37 HA = 5.316(D), Expected = 4.74, Std = 0.5500, ChiSquare = 2.9497e-01 1.W37 HB2 = 2.683(D), Expected = 3.22, Std = 0.3600, ChiSquare = 1.3579e-01 1.W37 HB3 = 2.547(D), Expected = 3.18, Std = 0.3600, ChiSquare = 7.8691e-02 1.W37 HD1 = 6.667(D), Expected = 7.16, Std = 0.3400, ChiSquare = 1.4706e-01 1.W37 HE1 = 11.544(D), Expected = 10.13, Std = 0.5300, ChiSquare = 7.6321e-03 1.W37 HE3 = 6.863(D), Expected = 7.17, Std = 1.0300, ChiSquare = 7.6566e-01 1.W37 HZ2 = 7.035(D), Expected = 7.14, Std = 0.8900, ChiSquare = 9.0609e-01 1.W37 HZ3 = 6.708(D), Expected = 6.68, Std = 1.0200, ChiSquare = 9.7810e-01 1.W37 HH2 = 6.817(D), Expected = 6.82, Std = 0.9400, ChiSquare = 9.9745e-01 1.W37 N = 121.554(D), Expected = 121.87, Std = 4.5800, ChiSquare = 9.4499e-01 1.W37 NE1 = 134.000(D), Expected = 129.48, Std = 2.5600, ChiSquare = 7.7459e-02 1.Y38 C = 175.172(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.0817e-01 1.Y38 CA = 57.152(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.4232e-01 1.Y38 CB = 44.559(D), Expected = 39.16, Std = 2.2300, ChiSquare = 1.5475e-02 1.Y38 CD1 = 132.306(D), Expected = 132.54, Std = 1.3500, ChiSquare = 8.6239e-01 1.Y38 CE1 = 118.847(D), Expected = 117.81, Std = 2.0900, ChiSquare = 6.1977e-01 1.Y38 H = 9.616(D), Expected = 8.37, Std = 0.7500, ChiSquare = 9.6646e-02 1.Y38 HA = 5.463(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.3688e-01 1.Y38 HB2 = 2.797(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.6006e-01 1.Y38 HB3 = 2.672(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.2007e-01 1.Y38 HD1 = 6.568(D), Expected = 6.87, Std = 0.6500, ChiSquare = 6.4221e-01 1.Y38 HD2 = 6.568(D), Expected = 6.86, Std = 0.6800, ChiSquare = 6.6762e-01 1.Y38 HE1 = 6.726(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.8213e-01 1.Y38 HE2 = 6.726(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.7495e-01 1.Y38 N = 119.300(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.5071e-01 1.Q39 C = 174.010(D), Expected = 176.39, Std = 1.9600, ChiSquare = 2.2464e-01 1.Q39 CA = 54.309(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.9131e-01 1.Q39 CB = 35.073(D), Expected = 29.10, Std = 1.9700, ChiSquare = 2.4296e-03 1.Q39 CG = 35.800(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.8637e-02 1.Q39 H = 9.194(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.1619e-01 1.Q39 HA = 4.172(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.0610e-01 1.Q39 HB2 = 1.882(D), Expected = 2.05, Std = 0.2800, ChiSquare = 5.4851e-01 1.Q39 HB3 = 2.196(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.9062e-01 1.Q39 HG2 = 1.517(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.6235e-03 1.Q39 HG3 = 1.517(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.6235e-03 1.Q39 HE21 = 7.822(D), Expected = 7.17, Std = 0.4600, ChiSquare = 1.5637e-01 1.Q39 HE22 = 8.073(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.0664e-02 1.Q39 N = 120.527(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.7968e-01 1.Q39 NE2 = 112.426(D), Expected = 111.81, Std = 2.2000, ChiSquare = 7.7948e-01 1.Q40 C = 175.384(D), Expected = 176.39, Std = 1.9600, ChiSquare = 6.0777e-01 1.Q40 CA = 55.071(D), Expected = 56.62, Std = 2.1900, ChiSquare = 4.7938e-01 1.Q40 CB = 31.500(D), Expected = 29.10, Std = 1.9700, ChiSquare = 2.2312e-01 1.Q40 CG = 34.103(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.2770e-01 1.Q40 H = 9.525(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.5305e-02 1.Q40 HA = 4.826(D), Expected = 4.28, Std = 0.4400, ChiSquare = 2.1464e-01 1.Q40 HB2 = 2.342(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.9701e-01 1.Q40 HB3 = 2.342(D), Expected = 2.04, Std = 0.2900, ChiSquare = 2.9770e-01 1.Q40 HG2 = 2.145(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.4621e-01 1.Q40 HG3 = 1.945(D), Expected = 2.32, Std = 0.2900, ChiSquare = 1.9598e-01 1.Q40 HE21 = 7.980(D), Expected = 7.17, Std = 0.4600, ChiSquare = 7.8261e-02 1.Q40 HE22 = 7.429(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.6377e-01 1.Q40 N = 128.647(D), Expected = 119.92, Std = 4.0100, ChiSquare = 2.9532e-02 1.Q40 NE2 = 110.064(D), Expected = 111.81, Std = 2.2000, ChiSquare = 4.2741e-01 1.K41 C = 173.182(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.0982e-01 1.K41 CA = 55.500(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.5147e-01 1.K41 CB = 31.191(D), Expected = 32.83, Std = 1.8800, ChiSquare = 3.8331e-01 1.K41 CG = 26.984(D), Expected = 24.91, Std = 1.3100, ChiSquare = 1.1337e-01 1.K41 CD = 29.573(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.6834e-01 1.K41 CE = 42.191(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.7493e-01 1.K41 H = 9.194(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.2804e-01 1.K41 HA = 4.539(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.6492e-01 1.K41 HB2 = 1.520(D), Expected = 1.79, Std = 0.2500, ChiSquare = 2.8014e-01 1.K41 HB3 = 1.992(D), Expected = 1.78, Std = 0.2600, ChiSquare = 4.1485e-01 1.K41 HG2 = 1.517(D), Expected = 1.38, Std = 0.2700, ChiSquare = 6.1187e-01 1.K41 HG3 = 1.517(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.1223e-01 1.K41 HD2 = 1.816(D), Expected = 1.61, Std = 0.2500, ChiSquare = 4.0994e-01 1.K41 HD3 = 1.816(D), Expected = 1.61, Std = 0.2500, ChiSquare = 4.0994e-01 1.K41 HE2 = 3.129(D), Expected = 2.93, Std = 0.2000, ChiSquare = 3.1974e-01 1.K41 HE3 = 3.016(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.6720e-01 1.K41 N = 132.971(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.0567e-03 1.P42 CA = 64.512(D), Expected = 63.30, Std = 1.6400, ChiSquare = 4.5989e-01 1.P42 CB = 31.838(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.8549e-01 1.P42 CG = 28.279(D), Expected = 27.14, Std = 1.1800, ChiSquare = 3.3442e-01 1.P42 CD = 50.280(D), Expected = 50.28, Std = 1.0400, ChiSquare = 1.0000e+00 1.P42 HA = 4.314(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.8973e-01 1.P42 HB2 = 2.323(D), Expected = 2.05, Std = 0.3900, ChiSquare = 4.8393e-01 1.P42 HB3 = 1.981(D), Expected = 2.05, Std = 0.3900, ChiSquare = 8.5957e-01 1.P42 HG2 = 2.206(D), Expected = 1.93, Std = 0.3600, ChiSquare = 4.4328e-01 1.P42 HG3 = 2.034(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.5800e-01 1.P42 HD2 = 3.684(D), Expected = 3.64, Std = 0.3600, ChiSquare = 9.0272e-01 1.P42 HD3 = 3.838(D), Expected = 3.63, Std = 0.4000, ChiSquare = 6.0306e-01 1.G43 C = 174.260(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.0971e-01 1.G43 CA = 46.023(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.2553e-01 1.G43 HA2 = 4.232(D), Expected = 3.95, Std = 0.4000, ChiSquare = 4.8081e-01 1.G43 HA3 = 3.785(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.1698e-01 1.Q44 C = 175.020(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.8456e-01 1.Q44 CA = 54.221(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.7333e-01 1.Q44 CB = 32.507(D), Expected = 29.10, Std = 1.9700, ChiSquare = 8.3730e-02 1.Q44 CG = 34.119(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.1681e-01 1.Q44 H = 8.083(D), Expected = 8.22, Std = 0.6200, ChiSquare = 8.2512e-01 1.Q44 HA = 4.947(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.2954e-01 1.Q44 HB2 = 2.386(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.3014e-01 1.Q44 HB3 = 2.076(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.0121e-01 1.Q44 HG2 = 2.345(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.3130e-01 1.Q44 HG3 = 2.345(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.3130e-01 1.Q44 HE21 = 7.621(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.2687e-01 1.Q44 HE22 = 6.953(D), Expected = 7.07, Std = 0.4900, ChiSquare = 8.1128e-01 1.Q44 N = 119.261(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.6946e-01 1.Q44 NE2 = 112.260(D), Expected = 111.81, Std = 2.2000, ChiSquare = 8.3793e-01 1.A45 C = 175.505(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.9245e-01 1.A45 CA = 50.280(D), Expected = 53.16, Std = 2.0600, ChiSquare = 1.6210e-01 1.A45 CB = 18.286(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.3997e-01 1.A45 H = 8.386(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5656e-01 1.A45 HA = 4.160(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.1181e-01 1.A45 HB1 = 1.354(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.1717e-01 1.A45 HB2 = 1.354(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.1717e-01 1.A45 HB3 = 1.354(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.1717e-01 1.A45 N = 120.919(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.3224e-01 1.P46 C = 174.212(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.4097e-01 1.P46 CA = 62.978(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.4434e-01 1.P46 CB = 30.904(D), Expected = 31.81, Std = 1.5400, ChiSquare = 5.5632e-01 1.P46 CG = 26.337(D), Expected = 27.14, Std = 1.1800, ChiSquare = 4.9618e-01 1.P46 CD = 48.986(D), Expected = 50.28, Std = 1.0400, ChiSquare = 2.1341e-01 1.P46 HA = 4.055(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.2408e-01 1.P46 HB2 = 0.588(S), Expected = 2.05, Std = 0.3900, ChiSquare = 1.7774e-04 1.P46 HB3 = 1.069(D), Expected = 2.05, Std = 0.3900, ChiSquare = 1.1890e-02 1.P46 HG2 = 0.584(S), Expected = 1.93, Std = 0.3600, ChiSquare = 1.8484e-04 1.P46 HG3 = -0.016(S), Expected = 1.92, Std = 0.3700, ChiSquare = 1.6729e-07 1.P46 HD2 = 2.443(S), Expected = 3.64, Std = 0.3600, ChiSquare = 8.8419e-04 1.P46 HD3 = 1.427(S), Expected = 3.63, Std = 0.4000, ChiSquare = 3.6397e-08 1.K47 C = 175.707(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.1338e-01 1.K47 CA = 55.159(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.5500e-01 1.K47 CB = 35.799(D), Expected = 32.83, Std = 1.8800, ChiSquare = 1.1428e-01 1.K47 CG = 25.400(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.0837e-01 1.K47 CD = 29.600(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.5524e-01 1.K47 CE = 42.800(D), Expected = 41.78, Std = 0.9800, ChiSquare = 2.9796e-01 1.K47 H = 9.085(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.7652e-01 1.K47 HA = 4.697(D), Expected = 4.28, Std = 0.4500, ChiSquare = 3.5410e-01 1.K47 HB2 = 1.939(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.5118e-01 1.K47 HB3 = 2.117(D), Expected = 1.78, Std = 0.2600, ChiSquare = 1.9492e-01 1.K47 HG2 = 1.625(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.6419e-01 1.K47 HG3 = 1.433(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.2802e-01 1.K47 HD2 = 1.887(D), Expected = 1.61, Std = 0.2500, ChiSquare = 2.6786e-01 1.K47 HD3 = 1.808(D), Expected = 1.61, Std = 0.2500, ChiSquare = 4.2836e-01 1.K47 HE2 = 3.160(D), Expected = 2.93, Std = 0.2000, ChiSquare = 2.5014e-01 1.K47 HE3 = 3.091(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.2082e-01 1.K47 N = 123.672(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.4107e-01 1.L48 C = 175.173(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.8989e-01 1.L48 CA = 59.100(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.1850e-01 1.L48 CB = 42.200(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.2718e-01 1.L48 CG = 27.955(D), Expected = 26.77, Std = 1.2500, ChiSquare = 3.4313e-01 1.L48 CD1 = 26.014(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.5273e-01 1.L48 CD2 = 28.926(A), Expected = 24.10, Std = 1.7800, ChiSquare = 6.7033e-03 1.L48 H = 9.103(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.7432e-01 1.L48 HA = 3.882(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.5138e-01 1.L48 HB2 = 1.862(D), Expected = 1.63, Std = 0.3400, ChiSquare = 4.9502e-01 1.L48 HB3 = 1.862(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.1730e-01 1.L48 HG = 1.467(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.2493e-01 1.L48 HD11 = 0.807(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9100e-01 1.L48 HD12 = 0.807(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9100e-01 1.L48 HD13 = 0.807(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9100e-01 1.L48 HD21 = 0.844(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.6418e-01 1.L48 HD22 = 0.844(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.6418e-01 1.L48 HD23 = 0.844(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.6418e-01 1.L48 N = 131.133(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.4519e-02 1.L49 C = 175.508(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.8423e-01 1.L49 CA = 55.476(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.3725e-01 1.L49 CB = 45.200(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.2813e-01 1.L49 CG = 27.900(D), Expected = 26.77, Std = 1.2500, ChiSquare = 3.6600e-01 1.L49 CD1 = 27.300(D), Expected = 24.73, Std = 1.7100, ChiSquare = 1.3286e-01 1.L49 CD2 = 22.178(D), Expected = 24.10, Std = 1.7800, ChiSquare = 2.8024e-01 1.L49 HA = 4.960(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.7329e-01 1.L49 HB2 = 1.847(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.2332e-01 1.L49 HB3 = 1.444(D), Expected = 1.57, Std = 0.3600, ChiSquare = 7.2634e-01 1.L49 HG = 1.522(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.5650e-01 1.L49 HD11 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.L49 HD12 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.L49 HD13 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.L49 HD21 = 0.759(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9715e-01 1.L49 HD22 = 0.759(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9715e-01 1.L49 HD23 = 0.759(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9715e-01 1.I50 C = 174.644(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.4646e-01 1.I50 CA = 58.530(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.7102e-01 1.I50 CB = 44.734(A), Expected = 38.58, Std = 2.0900, ChiSquare = 3.2348e-03 1.I50 CG1 = 28.800(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.2011e-01 1.I50 CG2 = 17.605(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.7830e-01 1.I50 CD1 = 14.175(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.8877e-01 1.I50 H = 7.334(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.9216e-01 1.I50 HA = 5.273(D), Expected = 4.20, Std = 0.5600, ChiSquare = 5.5356e-02 1.I50 HB = 1.712(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.7651e-01 1.I50 HG12 = 1.149(D), Expected = 1.30, Std = 0.4000, ChiSquare = 7.0580e-01 1.I50 HG13 = 1.654(D), Expected = 1.24, Std = 0.4000, ChiSquare = 3.0067e-01 1.I50 HG21 = 0.822(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.3953e-01 1.I50 HG22 = 0.822(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.3953e-01 1.I50 HG23 = 0.822(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.3953e-01 1.I50 HD11 = 0.786(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7437e-01 1.I50 HD12 = 0.786(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7437e-01 1.I50 HD13 = 0.786(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7437e-01 1.I50 N = 117.200(D), Expected = 121.60, Std = 4.7200, ChiSquare = 3.5123e-01 1.Y51 C = 172.485(D), Expected = 175.39, Std = 1.8900, ChiSquare = 1.2428e-01 1.Y51 CA = 55.364(D), Expected = 58.02, Std = 2.6400, ChiSquare = 3.1439e-01 1.Y51 CB = 40.678(D), Expected = 39.16, Std = 2.2300, ChiSquare = 4.9605e-01 1.Y51 CD1 = 133.859(D), Expected = 132.54, Std = 1.3500, ChiSquare = 3.2855e-01 1.Y51 CE1 = 118.000(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.2757e-01 1.Y51 H = 9.079(D), Expected = 8.37, Std = 0.7500, ChiSquare = 3.4449e-01 1.Y51 HA = 5.402(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.6803e-01 1.Y51 HB2 = 2.866(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.0534e-01 1.Y51 HB3 = 2.684(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.4132e-01 1.Y51 HD1 = 6.897(D), Expected = 6.87, Std = 0.6500, ChiSquare = 9.6687e-01 1.Y51 HD2 = 6.897(D), Expected = 6.86, Std = 0.6800, ChiSquare = 9.5661e-01 1.Y51 HE1 = 6.722(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.8757e-01 1.Y51 HE2 = 6.722(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.8012e-01 1.Y51 N = 121.662(D), Expected = 120.79, Std = 4.6900, ChiSquare = 8.5250e-01 1.D52 C = 179.058(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.3464e-01 1.D52 CA = 56.302(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.9612e-01 1.D52 CB = 40.343(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.3072e-01 1.D52 H = 8.674(D), Expected = 8.33, Std = 0.5700, ChiSquare = 5.4617e-01 1.D52 HA = 5.132(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.2207e-02 1.D52 HB2 = 2.700(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.9030e-01 1.D52 HB3 = 3.170(D), Expected = 2.70, Std = 0.2900, ChiSquare = 1.0508e-01 1.D52 N = 119.859(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.3571e-01 1.A53 C = 179.490(D), Expected = 177.80, Std = 2.1800, ChiSquare = 4.3820e-01 1.A53 CA = 57.800(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.4295e-02 1.A53 CB = 19.386(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.9278e-01 1.A53 H = 9.025(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.6913e-01 1.A53 HA = 3.757(D), Expected = 4.26, Std = 0.4200, ChiSquare = 2.3107e-01 1.A53 HB1 = 1.930(D), Expected = 1.38, Std = 0.2500, ChiSquare = 2.7807e-02 1.A53 HB2 = 1.930(D), Expected = 1.38, Std = 0.2500, ChiSquare = 2.7807e-02 1.A53 HB3 = 1.930(D), Expected = 1.38, Std = 0.2500, ChiSquare = 2.7807e-02 1.A53 N = 114.075(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.3349e-02 1.S54 C = 175.268(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.6968e-01 1.S54 CA = 57.898(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.5126e-01 1.S54 CB = 66.814(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.4890e-02 1.S54 H = 8.675(D), Expected = 8.29, Std = 0.6200, ChiSquare = 5.3462e-01 1.S54 HA = 4.869(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.0378e-01 1.S54 HB2 = 4.230(D), Expected = 3.88, Std = 0.2900, ChiSquare = 2.2747e-01 1.S54 HB3 = 3.863(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.8198e-01 1.S54 N = 111.188(D), Expected = 116.30, Std = 3.9500, ChiSquare = 1.9560e-01 1.T55 C = 172.149(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.7330e-01 1.T55 CA = 63.500(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.1967e-01 1.T55 CB = 68.600(D), Expected = 69.64, Std = 1.7000, ChiSquare = 5.4069e-01 1.T55 CG2 = 23.100(D), Expected = 21.44, Std = 1.3900, ChiSquare = 2.3238e-01 1.T55 H = 9.045(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.1130e-01 1.T55 HA = 4.255(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.5271e-01 1.T55 HB = 3.214(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.7723e-03 1.T55 HG21 = 0.888(D), Expected = 1.16, Std = 0.2800, ChiSquare = 3.3134e-01 1.T55 HG22 = 0.888(D), Expected = 1.16, Std = 0.2800, ChiSquare = 3.3134e-01 1.T55 HG23 = 0.888(D), Expected = 1.16, Std = 0.2800, ChiSquare = 3.3134e-01 1.T55 N = 123.672(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.1442e-01 1.L56 C = 177.955(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.3743e-01 1.L56 CA = 55.774(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.5526e-01 1.L56 CB = 43.500(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.4350e-01 1.L56 CG = 29.249(D), Expected = 26.77, Std = 1.2500, ChiSquare = 4.7345e-02 1.L56 CD1 = 24.973(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.8700e-01 1.L56 CD2 = 24.800(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.9413e-01 1.L56 H = 8.484(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.8463e-01 1.L56 HA = 4.571(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.9331e-01 1.L56 HB2 = 1.605(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.4139e-01 1.L56 HB3 = 1.828(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.7358e-01 1.L56 HG = 1.782(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.6336e-01 1.L56 HD11 = 0.998(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.9842e-01 1.L56 HD12 = 0.998(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.9842e-01 1.L56 HD13 = 0.998(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.9842e-01 1.L56 HD21 = 1.050(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.0034e-01 1.L56 HD22 = 1.050(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.0034e-01 1.L56 HD23 = 1.050(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.0034e-01 1.L56 N = 129.316(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.1474e-02 1.E57 C = 176.179(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.2190e-01 1.E57 CA = 55.979(D), Expected = 57.42, Std = 2.1900, ChiSquare = 5.1054e-01 1.E57 CB = 30.626(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.6252e-01 1.E57 CG = 36.400(D), Expected = 36.01, Std = 1.5100, ChiSquare = 7.9619e-01 1.E57 H = 8.082(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.7233e-01 1.E57 HA = 4.734(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.7032e-01 1.E57 HB2 = 1.830(D), Expected = 2.04, Std = 0.2200, ChiSquare = 3.3981e-01 1.E57 HB3 = 2.027(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.5493e-01 1.E57 HG2 = 2.697(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.5350e-02 1.E57 HG3 = 2.396(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.8216e-01 1.E57 N = 126.000(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.4827e-01 1.T58 C = 175.652(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.5892e-01 1.T58 CA = 64.978(D), Expected = 62.15, Std = 2.7200, ChiSquare = 2.9848e-01 1.T58 CB = 69.369(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.7334e-01 1.T58 CG2 = 21.670(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.6858e-01 1.T58 H = 8.454(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.6664e-01 1.T58 HA = 4.051(D), Expected = 4.48, Std = 0.5000, ChiSquare = 3.9089e-01 1.T58 HB = 4.129(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.1177e-01 1.T58 HG21 = 1.348(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.0195e-01 1.T58 HG22 = 1.348(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.0195e-01 1.T58 HG23 = 1.348(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.0195e-01 1.T58 N = 120.402(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.5181e-01 1.G59 C = 174.548(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.9343e-01 1.G59 CA = 45.500(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.0471e-01 1.G59 H = 8.983(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.8489e-01 1.G59 HA2 = 4.288(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.9811e-01 1.G59 HA3 = 3.813(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.6990e-01 1.G59 N = 114.813(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.5308e-01 1.V60 C = 174.417(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.3060e-01 1.V60 CA = 60.957(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.1638e-01 1.V60 CB = 33.132(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0481e-01 1.V60 CG1 = 22.778(D), Expected = 21.38, Std = 1.5300, ChiSquare = 3.6086e-01 1.V60 CG2 = 23.749(D), Expected = 21.31, Std = 1.7600, ChiSquare = 1.6581e-01 1.V60 H = 7.738(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.3688e-01 1.V60 HA = 4.398(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.7628e-01 1.V60 HB = 2.408(D), Expected = 1.99, Std = 0.3300, ChiSquare = 2.0527e-01 1.V60 HG11 = 1.323(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3633e-02 1.V60 HG12 = 1.323(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3633e-02 1.V60 HG13 = 1.323(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3633e-02 1.V60 HG21 = 1.266(D), Expected = 0.83, Std = 0.2900, ChiSquare = 1.3272e-01 1.V60 HG22 = 1.266(D), Expected = 0.83, Std = 0.2900, ChiSquare = 1.3272e-01 1.V60 HG23 = 1.266(D), Expected = 0.83, Std = 0.2900, ChiSquare = 1.3272e-01 1.V60 N = 125.000(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.2231e-01 1.P61 C = 176.707(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.9670e-01 1.P61 CA = 63.628(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.4148e-01 1.P61 CB = 33.854(D), Expected = 31.81, Std = 1.5400, ChiSquare = 1.8442e-01 1.P61 CG = 27.700(D), Expected = 27.14, Std = 1.1800, ChiSquare = 6.3509e-01 1.P61 CD = 51.600(D), Expected = 50.28, Std = 1.0400, ChiSquare = 2.0436e-01 1.P61 HA = 4.532(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.3469e-01 1.P61 HB2 = 1.768(D), Expected = 2.05, Std = 0.3900, ChiSquare = 4.6963e-01 1.P61 HB3 = 2.491(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.5815e-01 1.P61 HG2 = 2.147(D), Expected = 1.93, Std = 0.3600, ChiSquare = 5.4666e-01 1.P61 HG3 = 2.044(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.3752e-01 1.P61 HD2 = 3.792(D), Expected = 3.64, Std = 0.3600, ChiSquare = 6.7286e-01 1.P61 HD3 = 4.151(D), Expected = 3.63, Std = 0.4000, ChiSquare = 1.9275e-01 1.S62 C = 174.692(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.2539e-01 1.S62 CA = 60.000(D), Expected = 58.57, Std = 2.1200, ChiSquare = 4.9998e-01 1.S62 CB = 63.300(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.5013e-01 1.S62 H = 8.419(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.3518e-01 1.S62 HA = 4.324(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.6534e-01 1.S62 HB2 = 4.158(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.3775e-01 1.S62 HB3 = 4.017(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.3536e-01 1.S62 N = 114.139(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.8432e-01 1.R63 C = 175.364(D), Expected = 176.49, Std = 2.1600, ChiSquare = 6.0216e-01 1.R63 CA = 56.771(D), Expected = 56.95, Std = 2.4100, ChiSquare = 9.4079e-01 1.R63 CB = 29.896(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.6600e-01 1.R63 CG = 27.632(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.4527e-01 1.R63 CD = 42.515(D), Expected = 43.10, Std = 1.1000, ChiSquare = 5.9485e-01 1.R63 H = 6.918(D), Expected = 8.24, Std = 0.6000, ChiSquare = 2.7571e-02 1.R63 HA = 4.318(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.1313e-01 1.R63 HB2 = 1.720(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.0259e-01 1.R63 HB3 = 1.790(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.7151e-01 1.R63 HG2 = 1.523(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.3280e-01 1.R63 HG3 = 1.307(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.1196e-01 1.R63 HD2 = 3.182(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.2113e-01 1.R63 HD3 = 3.119(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.6012e-01 1.R63 N = 116.026(D), Expected = 120.61, Std = 3.9000, ChiSquare = 2.3984e-01 1.F64 C = 174.212(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.4851e-01 1.F64 CA = 56.126(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.3656e-01 1.F64 CB = 39.914(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.8592e-01 1.F64 CD1 = 131.788(D), Expected = 131.38, Std = 1.3800, ChiSquare = 7.6750e-01 1.F64 CE1 = 131.012(D), Expected = 130.48, Std = 1.2900, ChiSquare = 6.8004e-01 1.F64 CZ = 130.700(D), Expected = 129.11, Std = 1.6800, ChiSquare = 3.4393e-01 1.F64 H = 7.725(D), Expected = 8.42, Std = 0.7400, ChiSquare = 3.4763e-01 1.F64 HA = 5.101(D), Expected = 4.62, Std = 0.5800, ChiSquare = 4.0693e-01 1.F64 HB2 = 3.216(D), Expected = 2.99, Std = 0.3700, ChiSquare = 5.4132e-01 1.F64 HB3 = 2.761(D), Expected = 2.97, Std = 0.3800, ChiSquare = 5.8232e-01 1.F64 HD1 = 7.254(D), Expected = 6.91, Std = 0.8200, ChiSquare = 6.7484e-01 1.F64 HD2 = 7.254(D), Expected = 6.89, Std = 0.8600, ChiSquare = 6.7211e-01 1.F64 HE1 = 7.322(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.5007e-01 1.F64 HE2 = 7.322(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.5691e-01 1.F64 HZ = 7.505(D), Expected = 6.92, Std = 0.8000, ChiSquare = 4.6463e-01 1.F64 N = 121.900(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.7222e-01 1.S65 C = 171.861(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.2289e-01 1.S65 CA = 58.000(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.8803e-01 1.S65 CB = 66.309(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.1002e-01 1.S65 H = 8.362(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.0755e-01 1.S65 HA = 4.598(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.3784e-01 1.S65 HB2 = 3.800(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.8265e-01 1.S65 HB3 = 3.800(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.2135e-01 1.S65 N = 111.581(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.3221e-01 1.G66 C = 172.965(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.7949e-01 1.G66 CA = 44.607(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.1064e-01 1.G66 H = 8.759(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.7125e-01 1.G66 HA2 = 5.379(S), Expected = 3.95, Std = 0.4000, ChiSquare = 3.5359e-04 1.G66 HA3 = 3.964(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.3226e-01 1.G66 N = 107.681(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.0336e-01 1.S67 C = 174.356(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.1989e-01 1.S67 CA = 57.327(D), Expected = 58.57, Std = 2.1200, ChiSquare = 5.5766e-01 1.S67 CB = 66.214(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.2415e-01 1.S67 H = 9.112(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.8490e-01 1.S67 HA = 4.893(D), Expected = 4.51, Std = 0.4300, ChiSquare = 3.7309e-01 1.S67 HB2 = 3.800(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.8265e-01 1.S67 HB3 = 3.901(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.2034e-01 1.S67 N = 114.425(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.3501e-01 1.G68 C = 171.861(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.6135e-01 1.G68 CA = 45.200(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.2706e-01 1.G68 H = 8.468(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.6267e-01 1.G68 HA2 = 4.956(D), Expected = 3.95, Std = 0.4000, ChiSquare = 1.1903e-02 1.G68 HA3 = 3.832(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.0646e-01 1.G68 N = 111.600(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.9363e-01 1.S69 C = 174.452(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.6404e-01 1.S69 CA = 58.441(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.5148e-01 1.S69 CB = 64.914(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.7798e-01 1.S69 H = 7.030(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.2128e-02 1.S69 HA = 4.446(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.8168e-01 1.S69 HB2 = 3.778(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.2504e-01 1.S69 HB3 = 3.778(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.6664e-01 1.S69 N = 109.300(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.6369e-02 1.G70 C = 172.917(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.6268e-01 1.G70 CA = 47.393(D), Expected = 45.33, Std = 1.4200, ChiSquare = 1.4627e-01 1.G70 H = 9.097(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.0632e-01 1.G70 HA2 = 4.258(D), Expected = 3.95, Std = 0.4000, ChiSquare = 4.4130e-01 1.G70 HA3 = 4.035(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.9294e-01 1.G70 N = 112.566(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.3584e-01 1.T71 C = 174.356(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.9217e-01 1.T71 CA = 61.519(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.1655e-01 1.T71 CB = 71.129(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.8109e-01 1.T71 CG2 = 21.162(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.4148e-01 1.T71 H = 8.228(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.4599e-01 1.T71 HA = 4.824(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.9145e-01 1.T71 HB = 4.874(D), Expected = 4.17, Std = 0.3700, ChiSquare = 5.7079e-02 1.T71 HG21 = 1.018(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.1205e-01 1.T71 HG22 = 1.018(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.1205e-01 1.T71 HG23 = 1.018(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.1205e-01 1.T71 N = 112.926(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.8279e-01 1.E72 C = 174.068(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.7497e-01 1.E72 CA = 56.683(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.3647e-01 1.E72 CB = 32.919(D), Expected = 30.07, Std = 1.8400, ChiSquare = 1.2153e-01 1.E72 CG = 36.787(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.0685e-01 1.E72 H = 7.062(D), Expected = 8.34, Std = 0.6100, ChiSquare = 3.6164e-02 1.E72 HA = 5.024(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.5610e-02 1.E72 HB2 = 2.005(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.7360e-01 1.E72 HB3 = 1.918(D), Expected = 2.04, Std = 0.2300, ChiSquare = 5.9581e-01 1.E72 HG2 = 2.270(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4894e-01 1.E72 HG3 = 2.184(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.4851e-01 1.E72 N = 121.600(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.0259e-01 1.F73 C = 175.939(D), Expected = 175.49, Std = 2.1300, ChiSquare = 8.3304e-01 1.F73 CA = 57.357(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.4359e-01 1.F73 CB = 43.500(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.1825e-02 1.F73 CD1 = 130.753(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.4958e-01 1.F73 CE1 = 129.977(D), Expected = 130.48, Std = 1.2900, ChiSquare = 6.9659e-01 1.F73 H = 8.897(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.1919e-01 1.F73 HA = 5.326(D), Expected = 4.62, Std = 0.5800, ChiSquare = 2.2351e-01 1.F73 HB2 = 2.883(D), Expected = 2.99, Std = 0.3700, ChiSquare = 7.7244e-01 1.F73 HB3 = 3.689(D), Expected = 2.97, Std = 0.3800, ChiSquare = 5.8477e-02 1.F73 HD1 = 6.893(D), Expected = 6.91, Std = 0.8200, ChiSquare = 9.8346e-01 1.F73 HD2 = 6.893(D), Expected = 6.89, Std = 0.8600, ChiSquare = 9.9722e-01 1.F73 HE1 = 7.279(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.8826e-01 1.F73 HE2 = 7.279(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.9344e-01 1.F73 N = 123.395(D), Expected = 120.69, Std = 4.1800, ChiSquare = 5.1755e-01 1.T74 C = 172.053(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.5707e-01 1.T74 CA = 61.313(D), Expected = 62.15, Std = 2.7200, ChiSquare = 7.5829e-01 1.T74 CB = 72.614(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.0220e-02 1.T74 CG2 = 21.797(D), Expected = 21.44, Std = 1.3900, ChiSquare = 7.9731e-01 1.T74 H = 9.046(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.1071e-01 1.T74 HA = 5.462(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.9530e-02 1.T74 HB = 3.926(D), Expected = 4.17, Std = 0.3700, ChiSquare = 5.0960e-01 1.T74 HG21 = 1.128(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0901e-01 1.T74 HG22 = 1.128(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0901e-01 1.T74 HG23 = 1.128(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0901e-01 1.T74 N = 115.454(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.6115e-01 1.F75 C = 173.444(D), Expected = 175.49, Std = 2.1300, ChiSquare = 3.3677e-01 1.F75 CA = 55.540(D), Expected = 58.25, Std = 2.7300, ChiSquare = 3.2087e-01 1.F75 CB = 39.300(D), Expected = 39.95, Std = 2.0400, ChiSquare = 7.5001e-01 1.F75 CE1 = 131.012(D), Expected = 130.48, Std = 1.2900, ChiSquare = 6.8004e-01 1.F75 CZ = 128.941(D), Expected = 129.11, Std = 1.6800, ChiSquare = 9.1987e-01 1.F75 H = 9.050(D), Expected = 8.42, Std = 0.7400, ChiSquare = 3.9457e-01 1.F75 HA = 4.798(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.5892e-01 1.F75 HB2 = 1.240(S), Expected = 2.99, Std = 0.3700, ChiSquare = 2.2482e-06 1.F75 HB3 = 0.160(A), Expected = 2.97, Std = 0.3800, ChiSquare = 1.4169e-13 1.F75 HE1 = 6.143(D), Expected = 6.95, Std = 0.8200, ChiSquare = 3.2504e-01 1.F75 HE2 = 6.143(D), Expected = 6.94, Std = 0.8600, ChiSquare = 3.5406e-01 1.F75 HZ = 6.331(D), Expected = 6.92, Std = 0.8000, ChiSquare = 4.6158e-01 1.F75 N = 128.473(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.2609e-02 1.T76 C = 172.923(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.5151e-01 1.T76 CA = 60.400(D), Expected = 62.15, Std = 2.7200, ChiSquare = 5.1998e-01 1.T76 CB = 72.014(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.6257e-01 1.T76 CG2 = 20.837(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.6442e-01 1.T76 H = 8.349(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.9861e-01 1.T76 HA = 5.105(D), Expected = 4.48, Std = 0.5000, ChiSquare = 2.1130e-01 1.T76 HB = 3.478(D), Expected = 4.17, Std = 0.3700, ChiSquare = 6.1447e-02 1.T76 HG21 = 0.827(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.3433e-01 1.T76 HG22 = 0.827(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.3433e-01 1.T76 HG23 = 0.827(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.3433e-01 1.T76 N = 122.400(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.8460e-01 1.I77 C = 176.707(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.4920e-01 1.I77 CA = 60.229(D), Expected = 61.59, Std = 2.7800, ChiSquare = 6.2444e-01 1.I77 CB = 39.300(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.3047e-01 1.I77 CG1 = 26.337(D), Expected = 27.65, Std = 2.3200, ChiSquare = 5.7143e-01 1.I77 CG2 = 17.224(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.3226e-01 1.I77 CD1 = 13.386(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.8997e-01 1.I77 H = 8.412(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.3048e-01 1.I77 HA = 4.286(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.7795e-01 1.I77 HB = 1.446(D), Expected = 1.80, Std = 0.3100, ChiSquare = 2.5348e-01 1.I77 HG12 = 0.517(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.0289e-02 1.I77 HG13 = 0.975(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.0765e-01 1.I77 HG21 = 0.494(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.9135e-01 1.I77 HG22 = 0.494(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.9135e-01 1.I77 HG23 = 0.494(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.9135e-01 1.I77 HD11 = 0.500(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0499e-01 1.I77 HD12 = 0.500(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0499e-01 1.I77 HD13 = 0.500(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.0499e-01 1.I77 N = 123.807(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.4008e-01 1.S78 C = 174.260(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.7598e-01 1.S78 CA = 60.992(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.5327e-01 1.S78 CB = 62.919(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.7470e-01 1.S78 H = 9.193(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.4527e-01 1.S78 HA = 3.902(D), Expected = 4.51, Std = 0.4300, ChiSquare = 1.5738e-01 1.S78 HB2 = 3.818(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.3071e-01 1.S78 HB3 = 3.818(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.6679e-01 1.S78 N = 121.707(D), Expected = 116.30, Std = 3.9500, ChiSquare = 1.7104e-01 1.S79 C = 174.068(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.8943e-01 1.S79 CA = 56.684(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.7367e-01 1.S79 CB = 62.600(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.4467e-01 1.S79 H = 6.223(S), Expected = 8.29, Std = 0.6200, ChiSquare = 8.5646e-04 1.S79 HA = 3.990(D), Expected = 4.51, Std = 0.4300, ChiSquare = 2.2655e-01 1.S79 HB2 = 3.641(D), Expected = 3.88, Std = 0.2900, ChiSquare = 4.0986e-01 1.S79 HB3 = 3.641(D), Expected = 3.87, Std = 0.3100, ChiSquare = 4.6008e-01 1.S79 N = 113.400(D), Expected = 116.30, Std = 3.9500, ChiSquare = 4.6284e-01 1.L80 C = 176.515(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.2766e-01 1.L80 CA = 57.152(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.9673e-01 1.L80 CB = 42.900(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.7569e-01 1.L80 CG = 26.700(D), Expected = 26.77, Std = 1.2500, ChiSquare = 9.5534e-01 1.L80 CD1 = 26.900(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.0444e-01 1.L80 CD2 = 26.900(D), Expected = 24.10, Std = 1.7800, ChiSquare = 1.1571e-01 1.L80 H = 9.001(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.2954e-01 1.L80 HA = 4.000(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9597e-01 1.L80 HB2 = 1.476(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.5059e-01 1.L80 HB3 = 1.882(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.8612e-01 1.L80 HG = 1.553(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.6858e-01 1.L80 HD11 = 0.977(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.4328e-01 1.L80 HD12 = 0.977(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.4328e-01 1.L80 HD13 = 0.977(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.4328e-01 1.L80 HD21 = 0.709(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5547e-01 1.L80 HD22 = 0.709(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5547e-01 1.L80 HD23 = 0.709(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5547e-01 1.L80 N = 127.974(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.4082e-01 1.Q81 C = 174.786(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.1315e-01 1.Q81 CA = 52.868(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.6668e-02 1.Q81 CB = 29.573(D), Expected = 29.10, Std = 1.9700, ChiSquare = 8.1025e-01 1.Q81 CG = 33.132(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.9296e-01 1.Q81 H = 9.099(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.5627e-01 1.Q81 HA = 4.955(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.2501e-01 1.Q81 HB2 = 2.522(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.1851e-02 1.Q81 HB3 = 1.599(D), Expected = 2.04, Std = 0.2900, ChiSquare = 1.2834e-01 1.Q81 HG2 = 2.545(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.3783e-01 1.Q81 HG3 = 2.273(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.7125e-01 1.Q81 HE21 = 6.960(D), Expected = 7.17, Std = 0.4600, ChiSquare = 6.4801e-01 1.Q81 HE22 = 6.839(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.3733e-01 1.Q81 N = 125.700(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.4947e-01 1.Q81 NE2 = 114.104(D), Expected = 111.81, Std = 2.2000, ChiSquare = 2.9707e-01 1.P82 C = 178.722(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.3152e-01 1.P82 CA = 66.582(D), Expected = 63.30, Std = 1.6400, ChiSquare = 4.5369e-02 1.P82 CB = 32.101(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.5012e-01 1.P82 CG = 28.279(D), Expected = 27.14, Std = 1.1800, ChiSquare = 3.3442e-01 1.P82 CD = 50.280(D), Expected = 50.28, Std = 1.0400, ChiSquare = 1.0000e+00 1.P82 HA = 4.101(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.9071e-01 1.P82 HB2 = 2.460(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.9313e-01 1.P82 HB3 = 2.069(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.6114e-01 1.P82 HG2 = 2.028(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.8545e-01 1.P82 HG3 = 2.357(D), Expected = 1.92, Std = 0.3700, ChiSquare = 2.3757e-01 1.P82 HD2 = 3.968(D), Expected = 3.64, Std = 0.3600, ChiSquare = 3.6224e-01 1.P82 HD3 = 3.723(D), Expected = 3.63, Std = 0.4000, ChiSquare = 8.1615e-01 1.E83 C = 176.313(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.6997e-01 1.E83 CA = 57.915(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.2118e-01 1.E83 CB = 28.451(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.7892e-01 1.E83 CG = 35.771(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.7424e-01 1.E83 H = 9.548(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.7667e-02 1.E83 HA = 4.412(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.2372e-01 1.E83 HB2 = 2.262(D), Expected = 2.04, Std = 0.2200, ChiSquare = 3.1293e-01 1.E83 HB3 = 2.170(D), Expected = 2.04, Std = 0.2300, ChiSquare = 5.7193e-01 1.E83 HG2 = 2.353(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.3776e-01 1.E83 HG3 = 2.232(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.1032e-01 1.E83 N = 114.700(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.0416e-01 1.D84 C = 177.475(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.4738e-01 1.D84 CA = 54.660(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.4685e-01 1.D84 CB = 40.900(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.0467e-01 1.D84 H = 8.352(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.6921e-01 1.D84 HA = 4.697(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.7898e-01 1.D84 HB2 = 3.148(D), Expected = 2.74, Std = 0.2900, ChiSquare = 1.5946e-01 1.D84 HB3 = 3.035(D), Expected = 2.70, Std = 0.2900, ChiSquare = 2.4802e-01 1.D84 N = 120.836(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.7987e-01 1.L85 C = 175.172(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.8963e-01 1.L85 CA = 58.032(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.8111e-01 1.L85 CB = 41.600(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.7889e-01 1.L85 CG = 27.300(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.7157e-01 1.L85 CD1 = 26.014(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.5273e-01 1.L85 CD2 = 24.592(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.8224e-01 1.L85 H = 7.191(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.1340e-01 1.L85 HA = 4.115(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.6271e-01 1.L85 HB2 = 1.958(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.3469e-01 1.L85 HB3 = 1.860(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.2050e-01 1.L85 HG = 1.952(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.1185e-01 1.L85 HD11 = 1.186(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2338e-01 1.L85 HD12 = 1.186(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2338e-01 1.L85 HD13 = 1.186(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2338e-01 1.L85 HD21 = 0.974(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.4470e-01 1.L85 HD22 = 0.974(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.4470e-01 1.L85 HD23 = 0.974(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.4470e-01 1.L85 N = 122.669(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.6557e-01 1.A86 C = 175.364(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.6381e-01 1.A86 CA = 52.300(D), Expected = 53.16, Std = 2.0600, ChiSquare = 6.7633e-01 1.A86 CB = 20.886(D), Expected = 18.90, Std = 1.8500, ChiSquare = 2.8304e-01 1.A86 H = 7.822(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.2869e-01 1.A86 HA = 4.420(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.0324e-01 1.A86 HB1 = 1.043(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7766e-01 1.A86 HB2 = 1.043(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7766e-01 1.A86 HB3 = 1.043(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7766e-01 1.A86 N = 126.545(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.7028e-01 1.T87 C = 172.960(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.6224e-01 1.T87 CA = 62.163(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.9619e-01 1.T87 CB = 69.414(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.9424e-01 1.T87 CG2 = 20.781(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.3543e-01 1.T87 H = 7.832(D), Expected = 8.27, Std = 0.6200, ChiSquare = 4.7991e-01 1.T87 HA = 5.294(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.0352e-01 1.T87 HB = 3.835(D), Expected = 4.17, Std = 0.3700, ChiSquare = 3.6525e-01 1.T87 HG21 = 0.621(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.4229e-02 1.T87 HG22 = 0.621(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.4229e-02 1.T87 HG23 = 0.621(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.4229e-02 1.T87 N = 114.400(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.9685e-01 1.Y88 C = 176.707(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.8591e-01 1.Y88 CA = 56.500(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.6478e-01 1.Y88 CB = 41.600(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.7388e-01 1.Y88 CD1 = 133.600(D), Expected = 132.54, Std = 1.3500, ChiSquare = 4.3235e-01 1.Y88 CE1 = 117.553(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0213e-01 1.Y88 H = 8.623(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.3587e-01 1.Y88 HA = 5.313(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.2260e-01 1.Y88 HB2 = 2.554(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3597e-01 1.Y88 HB3 = 2.611(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.1903e-01 1.Y88 HD1 = 6.824(D), Expected = 6.87, Std = 0.6500, ChiSquare = 9.4358e-01 1.Y88 HD2 = 6.824(D), Expected = 6.86, Std = 0.6800, ChiSquare = 9.5778e-01 1.Y88 HE1 = 6.774(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.1729e-01 1.Y88 HE2 = 6.774(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.1338e-01 1.Y88 HH = 10.619(D), Expected = 9.25, Std = 1.3400, ChiSquare = 3.0695e-01 1.Y88 N = 124.630(D), Expected = 120.79, Std = 4.6900, ChiSquare = 4.1292e-01 1.Y89 C = 174.836(D), Expected = 175.39, Std = 1.8900, ChiSquare = 7.6943e-01 1.Y89 CA = 58.100(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.7583e-01 1.Y89 CB = 45.800(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.9054e-03 1.Y89 CD1 = 132.047(D), Expected = 132.54, Std = 1.3500, ChiSquare = 7.1497e-01 1.Y89 CE1 = 118.847(D), Expected = 117.81, Std = 2.0900, ChiSquare = 6.1977e-01 1.Y89 H = 9.036(D), Expected = 8.37, Std = 0.7500, ChiSquare = 3.7454e-01 1.Y89 HA = 5.532(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.0724e-01 1.Y89 HB2 = 3.435(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.5592e-01 1.Y89 HB3 = 2.625(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.4114e-01 1.Y89 HD1 = 7.110(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.1196e-01 1.Y89 HD2 = 7.110(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.1314e-01 1.Y89 HE1 = 6.740(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.6311e-01 1.Y89 HE2 = 6.740(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.5690e-01 1.Y89 N = 119.084(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.1604e-01 1.C90 C = 172.773(D), Expected = 174.78, Std = 1.9900, ChiSquare = 3.1319e-01 1.C90 CA = 52.375(D), Expected = 57.43, Std = 3.4100, ChiSquare = 1.3823e-01 1.C90 CB = 45.750(D), Expected = 34.15, Std = 6.7700, ChiSquare = 8.6631e-02 1.C90 H = 7.482(D), Expected = 8.42, Std = 0.6600, ChiSquare = 1.5525e-01 1.C90 HA = 5.458(D), Expected = 4.73, Std = 0.5700, ChiSquare = 2.0153e-01 1.C90 HB2 = 2.353(D), Expected = 2.95, Std = 0.4300, ChiSquare = 1.6502e-01 1.C90 HB3 = 1.169(S), Expected = 2.98, Std = 0.4500, ChiSquare = 5.7110e-05 1.C90 N = 114.893(D), Expected = 119.95, Std = 4.7900, ChiSquare = 2.9109e-01 1.Q91 C = 174.548(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.4732e-01 1.Q91 CA = 54.514(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.3623e-01 1.Q91 CB = 32.808(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.9805e-02 1.Q91 CG = 33.779(D), Expected = 33.72, Std = 1.1000, ChiSquare = 9.5723e-01 1.Q91 H = 8.761(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.8289e-01 1.Q91 HA = 4.909(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.5285e-01 1.Q91 HB2 = 1.186(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.0306e-03 1.Q91 HB3 = 1.768(D), Expected = 2.04, Std = 0.2900, ChiSquare = 3.4828e-01 1.Q91 HG2 = 0.882(S), Expected = 2.32, Std = 0.2900, ChiSquare = 7.0995e-07 1.Q91 HG3 = 1.663(D), Expected = 2.32, Std = 0.2900, ChiSquare = 2.3481e-02 1.Q91 HE21 = 6.025(D), Expected = 7.17, Std = 0.4600, ChiSquare = 1.2806e-02 1.Q91 HE22 = 6.025(D), Expected = 7.07, Std = 0.4900, ChiSquare = 3.2953e-02 1.Q91 N = 121.900(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.2147e-01 1.Q91 NE2 = 111.908(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.6447e-01 1.Q92 C = 175.172(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.3432e-01 1.Q92 CA = 53.137(D), Expected = 56.62, Std = 2.1900, ChiSquare = 1.1174e-01 1.Q92 CB = 28.900(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.1914e-01 1.Q92 CG = 31.514(D), Expected = 33.72, Std = 1.1000, ChiSquare = 4.4915e-02 1.Q92 H = 8.190(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.6141e-01 1.Q92 HA = 5.325(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.7549e-02 1.Q92 HB2 = 2.580(D), Expected = 2.05, Std = 0.2800, ChiSquare = 5.8377e-02 1.Q92 HB3 = 1.960(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.8265e-01 1.Q92 HG2 = 2.251(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1193e-01 1.Q92 HG3 = 2.914(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.0533e-02 1.Q92 HE21 = 7.355(D), Expected = 7.17, Std = 0.4600, ChiSquare = 6.8756e-01 1.Q92 HE22 = 7.528(D), Expected = 7.07, Std = 0.4900, ChiSquare = 3.4995e-01 1.Q92 N = 125.000(D), Expected = 119.92, Std = 4.0100, ChiSquare = 2.0521e-01 1.Q92 NE2 = 110.444(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.3466e-01 1.Y93 C = 174.212(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.3310e-01 1.Y93 CA = 55.200(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.8544e-01 1.Y93 CB = 36.035(D), Expected = 39.16, Std = 2.2300, ChiSquare = 1.6111e-01 1.Y93 CD1 = 134.894(D), Expected = 132.54, Std = 1.3500, ChiSquare = 8.1211e-02 1.Y93 CE1 = 118.070(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0100e-01 1.Y93 H = 7.860(D), Expected = 8.37, Std = 0.7500, ChiSquare = 4.9650e-01 1.Y93 HA = 4.243(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.8952e-01 1.Y93 HB2 = 2.520(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.9186e-01 1.Y93 HB3 = 1.426(S), Expected = 2.91, Std = 0.3700, ChiSquare = 6.0511e-05 1.Y93 HD1 = 6.748(D), Expected = 6.87, Std = 0.6500, ChiSquare = 8.5112e-01 1.Y93 HD2 = 6.748(D), Expected = 6.86, Std = 0.6800, ChiSquare = 8.6918e-01 1.Y93 HE1 = 6.657(D), Expected = 6.64, Std = 0.5800, ChiSquare = 9.7662e-01 1.Y93 HE2 = 6.657(D), Expected = 6.63, Std = 0.6100, ChiSquare = 9.6470e-01 1.Y93 N = 118.082(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.6367e-01 1.D94 C = 176.803(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.2429e-01 1.D94 CA = 56.800(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.7761e-01 1.D94 CB = 43.500(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.3612e-02 1.D94 H = 8.683(D), Expected = 8.33, Std = 0.5700, ChiSquare = 5.3572e-01 1.D94 HA = 4.196(D), Expected = 4.61, Std = 0.3100, ChiSquare = 1.8172e-01 1.D94 HB2 = 2.662(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.8796e-01 1.D94 HB3 = 2.954(D), Expected = 2.70, Std = 0.2900, ChiSquare = 3.8111e-01 1.D94 N = 122.100(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.4428e-01 1.N95 C = 173.540(D), Expected = 175.16, Std = 1.7600, ChiSquare = 3.5734e-01 1.N95 CA = 52.405(D), Expected = 53.43, Std = 1.9400, ChiSquare = 5.9726e-01 1.N95 CB = 43.500(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.5460e-03 1.N95 H = 8.226(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.2467e-01 1.N95 HA = 4.910(D), Expected = 4.70, Std = 0.3900, ChiSquare = 5.9026e-01 1.N95 HB2 = 2.563(D), Expected = 2.80, Std = 0.3400, ChiSquare = 4.8577e-01 1.N95 HB3 = 2.657(D), Expected = 2.78, Std = 0.3400, ChiSquare = 7.1753e-01 1.N95 HD21 = 7.649(D), Expected = 7.27, Std = 0.5200, ChiSquare = 4.6610e-01 1.N95 HD22 = 6.656(D), Expected = 7.20, Std = 0.5200, ChiSquare = 2.9549e-01 1.N95 N = 113.400(D), Expected = 119.13, Std = 4.4200, ChiSquare = 1.9484e-01 1.N95 ND2 = 113.657(D), Expected = 112.83, Std = 2.6000, ChiSquare = 7.5043e-01 1.L96 C = 175.320(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.2984e-01 1.L96 CA = 53.192(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.6604e-01 1.L96 CB = 42.191(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.2333e-01 1.L96 CG = 27.308(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.6690e-01 1.L96 CD1 = 25.600(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.1091e-01 1.L96 CD2 = 22.778(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.5767e-01 1.L96 H = 8.269(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.3991e-01 1.L96 HA = 3.678(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.7195e-01 1.L96 HB2 = 1.280(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.0329e-01 1.L96 HB3 = 0.340(S), Expected = 1.57, Std = 0.3600, ChiSquare = 6.3393e-04 1.L96 HG = 1.045(D), Expected = 1.54, Std = 0.3300, ChiSquare = 1.3361e-01 1.L96 HD11 = 0.576(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7244e-01 1.L96 HD12 = 0.576(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7244e-01 1.L96 HD13 = 0.576(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7244e-01 1.L96 HD21 = -0.459(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3394e-05 1.L96 HD22 = -0.459(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3394e-05 1.L96 HD23 = -0.459(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3394e-05 1.L96 N = 123.400(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.2717e-01 1.P97 CA = 61.927(D), Expected = 63.30, Std = 1.6400, ChiSquare = 4.0248e-01 1.P97 CB = 34.750(D), Expected = 31.81, Std = 1.5400, ChiSquare = 5.6250e-02 1.P97 CG = 24.720(D), Expected = 27.14, Std = 1.1800, ChiSquare = 4.0282e-02 1.P97 CD = 50.603(D), Expected = 50.28, Std = 1.0400, ChiSquare = 7.5612e-01 1.P97 HA = 3.449(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.5977e-03 1.P97 HB2 = 2.029(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.5706e-01 1.P97 HB3 = 2.029(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.5706e-01 1.P97 HG2 = 2.032(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.7692e-01 1.P97 HG3 = 2.032(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.6212e-01 1.P97 HD2 = 3.215(D), Expected = 3.64, Std = 0.3600, ChiSquare = 2.3778e-01 1.P97 HD3 = 3.773(D), Expected = 3.63, Std = 0.4000, ChiSquare = 7.2072e-01 1.Y98 C = 175.795(D), Expected = 175.39, Std = 1.8900, ChiSquare = 8.3032e-01 1.Y98 CA = 55.457(D), Expected = 58.02, Std = 2.6400, ChiSquare = 3.3163e-01 1.Y98 CB = 36.700(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.6997e-01 1.Y98 CD1 = 131.271(D), Expected = 132.54, Std = 1.3500, ChiSquare = 3.4722e-01 1.Y98 CE1 = 118.847(D), Expected = 117.81, Std = 2.0900, ChiSquare = 6.1977e-01 1.Y98 H = 5.290(A), Expected = 8.37, Std = 0.7500, ChiSquare = 4.0141e-05 1.Y98 HA = 5.074(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.2786e-01 1.Y98 HB2 = 2.754(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.7330e-01 1.Y98 HB3 = 3.288(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.0696e-01 1.Y98 HD1 = 6.648(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.3270e-01 1.Y98 HD2 = 6.648(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.5522e-01 1.Y98 HE1 = 6.020(D), Expected = 6.64, Std = 0.5800, ChiSquare = 2.8509e-01 1.Y98 HE2 = 6.020(D), Expected = 6.63, Std = 0.6100, ChiSquare = 3.1731e-01 1.Y98 N = 122.184(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.6629e-01 1.T99 C = 173.205(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.3834e-01 1.T99 CA = 60.113(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.5392e-01 1.T99 CB = 72.314(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.1573e-01 1.T99 CG2 = 24.211(D), Expected = 21.44, Std = 1.3900, ChiSquare = 4.6204e-02 1.T99 H = 7.254(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.0127e-01 1.T99 HA = 4.898(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.0316e-01 1.T99 HB = 4.626(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.1779e-01 1.T99 HG21 = 1.497(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.2876e-01 1.T99 HG22 = 1.497(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.2876e-01 1.T99 HG23 = 1.497(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.2876e-01 1.T99 N = 111.900(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.5177e-01 1.F100 C = 179.682(D), Expected = 175.49, Std = 2.1300, ChiSquare = 4.9059e-02 1.F100 CA = 57.240(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.1141e-01 1.F100 CB = 43.559(D), Expected = 39.95, Std = 2.0400, ChiSquare = 7.6874e-02 1.F100 CD1 = 132.047(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2886e-01 1.F100 CE1 = 131.012(D), Expected = 130.48, Std = 1.2900, ChiSquare = 6.8004e-01 1.F100 CZ = 128.682(D), Expected = 129.11, Std = 1.6800, ChiSquare = 7.9891e-01 1.F100 H = 8.779(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.2758e-01 1.F100 HA = 5.384(D), Expected = 4.62, Std = 0.5800, ChiSquare = 1.8776e-01 1.F100 HB2 = 2.943(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.9892e-01 1.F100 HB3 = 3.709(D), Expected = 2.97, Std = 0.3800, ChiSquare = 5.1807e-02 1.F100 HD1 = 7.109(D), Expected = 6.91, Std = 0.8200, ChiSquare = 8.0825e-01 1.F100 HD2 = 7.109(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.9899e-01 1.F100 HE1 = 6.628(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.9455e-01 1.F100 HE2 = 6.628(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.1676e-01 1.F100 HZ = 6.235(D), Expected = 6.92, Std = 0.8000, ChiSquare = 3.9186e-01 1.F100 N = 120.867(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.6622e-01 1.G101 C = 173.396(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.3992e-01 1.G101 CA = 45.135(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9077e-01 1.G101 H = 8.922(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.3158e-01 1.G101 HA2 = 4.395(D), Expected = 3.95, Std = 0.4000, ChiSquare = 2.6592e-01 1.G101 HA3 = 4.395(D), Expected = 3.93, Std = 0.4000, ChiSquare = 2.4503e-01 1.G101 N = 107.500(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.7427e-01 1.Q102 C = 177.283(D), Expected = 176.39, Std = 1.9600, ChiSquare = 6.4867e-01 1.Q102 CA = 58.852(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.0812e-01 1.Q102 CB = 28.300(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.8468e-01 1.Q102 CG = 34.119(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.1681e-01 1.Q102 H = 8.474(D), Expected = 8.22, Std = 0.6200, ChiSquare = 6.8204e-01 1.Q102 HA = 4.454(D), Expected = 4.28, Std = 0.4400, ChiSquare = 6.9251e-01 1.Q102 HB2 = 2.495(D), Expected = 2.05, Std = 0.2800, ChiSquare = 1.1200e-01 1.Q102 HB3 = 2.606(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.0971e-02 1.Q102 HG2 = 2.869(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.8344e-02 1.Q102 HG3 = 2.869(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.8344e-02 1.Q102 HE21 = 7.825(D), Expected = 7.17, Std = 0.4600, ChiSquare = 1.5447e-01 1.Q102 HE22 = 7.381(D), Expected = 7.07, Std = 0.4900, ChiSquare = 5.2563e-01 1.Q102 N = 113.400(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.0396e-01 1.Q102 NE2 = 112.973(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.9706e-01 1.G103 C = 172.677(D), Expected = 174.04, Std = 1.9400, ChiSquare = 4.8232e-01 1.G103 CA = 45.832(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.2370e-01 1.G103 H = 7.088(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0667e-02 1.G103 HA2 = 3.697(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.2706e-01 1.G103 HA3 = 4.004(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.5323e-01 1.G103 N = 106.701(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.5445e-01 1.T104 C = 174.051(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.6037e-01 1.T104 CA = 61.636(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.5012e-01 1.T104 CB = 72.658(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.5849e-02 1.T104 CG2 = 21.543(D), Expected = 21.44, Std = 1.3900, ChiSquare = 9.4093e-01 1.T104 H = 7.986(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.4691e-01 1.T104 HA = 4.780(D), Expected = 4.48, Std = 0.5000, ChiSquare = 5.4851e-01 1.T104 HB = 3.735(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.3972e-01 1.T104 HG21 = 1.032(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.4757e-01 1.T104 HG22 = 1.032(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.4757e-01 1.T104 HG23 = 1.032(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.4757e-01 1.T104 N = 116.700(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.4303e-01 1.K105 C = 174.172(D), Expected = 176.46, Std = 2.0500, ChiSquare = 2.6438e-01 1.K105 CA = 56.800(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.8582e-01 1.K105 CB = 33.500(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.2155e-01 1.K105 CG = 25.227(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.0879e-01 1.K105 CD = 29.800(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.6306e-01 1.K105 CE = 42.200(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.6823e-01 1.K105 H = 8.310(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.8817e-01 1.K105 HA = 4.642(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.2114e-01 1.K105 HB2 = 1.813(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.2670e-01 1.K105 HB3 = 1.985(D), Expected = 1.78, Std = 0.2600, ChiSquare = 4.3043e-01 1.K105 HG2 = 1.375(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.8523e-01 1.K105 HG3 = 1.472(D), Expected = 1.37, Std = 0.2900, ChiSquare = 7.2504e-01 1.K105 HD2 = 1.741(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0028e-01 1.K105 HD3 = 1.649(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.7603e-01 1.K105 HE2 = 3.044(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.6868e-01 1.K105 HE3 = 2.974(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.2587e-01 1.K105 N = 129.800(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.5537e-02 1.L106 C = 175.316(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.2872e-01 1.L106 CA = 54.500(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.0281e-01 1.L106 CB = 44.800(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.9140e-01 1.L106 CG = 28.279(D), Expected = 26.77, Std = 1.2500, ChiSquare = 2.2735e-01 1.L106 CD1 = 26.400(D), Expected = 24.73, Std = 1.7100, ChiSquare = 3.2876e-01 1.L106 CD2 = 26.400(D), Expected = 24.10, Std = 1.7800, ChiSquare = 1.9631e-01 1.L106 H = 8.497(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.7000e-01 1.L106 HA = 5.276(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.1947e-02 1.L106 HB2 = 1.704(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.2770e-01 1.L106 HB3 = 2.230(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.6753e-02 1.L106 HG = 1.801(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.2900e-01 1.L106 HD11 = 0.933(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4604e-01 1.L106 HD12 = 0.933(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4604e-01 1.L106 HD13 = 0.933(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4604e-01 1.L106 HD21 = 0.949(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.9968e-01 1.L106 HD22 = 0.949(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.9968e-01 1.L106 HD23 = 0.949(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.9968e-01 1.L106 N = 129.808(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.4437e-02 1.E107 C = 174.452(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.4023e-01 1.E107 CA = 54.700(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.1423e-01 1.E107 CB = 33.200(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.8927e-02 1.E107 CG = 37.041(D), Expected = 36.01, Std = 1.5100, ChiSquare = 4.9475e-01 1.E107 H = 8.805(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.4588e-01 1.E107 HA = 4.710(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.9532e-01 1.E107 HB2 = 2.089(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.2375e-01 1.E107 HB3 = 1.976(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.8081e-01 1.E107 HG2 = 2.219(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.6477e-01 1.E107 HG3 = 2.219(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.6477e-01 1.E107 N = 124.200(D), Expected = 120.68, Std = 3.6800, ChiSquare = 3.3881e-01 1.I108 C = 176.475(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.3695e-01 1.I108 CA = 59.100(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.7042e-01 1.I108 CB = 39.300(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.3047e-01 1.I108 CG1 = 28.657(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.6425e-01 1.I108 CG2 = 18.186(D), Expected = 17.36, Std = 1.6000, ChiSquare = 6.0568e-01 1.I108 CD1 = 13.286(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.4824e-01 1.I108 H = 7.852(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.6553e-01 1.I108 HA = 4.969(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.6969e-01 1.I108 HB = 1.829(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.2547e-01 1.I108 HG12 = 1.209(D), Expected = 1.30, Std = 0.4000, ChiSquare = 8.2003e-01 1.I108 HG13 = 1.582(D), Expected = 1.24, Std = 0.4000, ChiSquare = 3.9255e-01 1.I108 HG21 = 0.917(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.8662e-01 1.I108 HG22 = 0.917(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.8662e-01 1.I108 HG23 = 0.917(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.8662e-01 1.I108 HD11 = 0.849(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1942e-01 1.I108 HD12 = 0.849(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1942e-01 1.I108 HD13 = 0.849(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1942e-01 1.I108 N = 120.775(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.6125e-01 1.K109 C = 175.263(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.5929e-01 1.K109 CA = 56.654(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3412e-01 1.K109 CB = 33.565(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.9583e-01 1.K109 CG = 25.100(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.8468e-01 1.K109 CD = 29.673(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.2058e-01 1.K109 CE = 42.191(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.7493e-01 1.K109 H = 8.531(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.2701e-01 1.K109 HA = 4.303(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.5924e-01 1.K109 HB2 = 1.600(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.4725e-01 1.K109 HB3 = 1.763(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.4787e-01 1.K109 HG2 = 1.375(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.8523e-01 1.K109 HG3 = 1.375(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.8624e-01 1.K109 HD2 = 1.652(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.6658e-01 1.K109 HD3 = 1.652(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.6658e-01 1.K109 HE2 = 2.960(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8076e-01 1.K109 HE3 = 2.960(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8076e-01 1.K109 N = 129.321(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.7073e-02 1.R110 C = 180.978(D), Expected = 176.49, Std = 2.1600, ChiSquare = 3.7730e-02 1.R110 CA = 57.721(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.4903e-01 1.R110 CB = 31.870(D), Expected = 30.66, Std = 1.7700, ChiSquare = 4.9422e-01 1.R110 CG = 27.308(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9903e-01 1.R110 CD = 43.809(D), Expected = 43.10, Std = 1.1000, ChiSquare = 5.1922e-01 1.R110 H = 8.153(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.8471e-01 1.R110 HA = 4.263(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8731e-01 1.R110 HB2 = 1.918(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.4757e-01 1.R110 HB3 = 1.788(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.7721e-01 1.R110 HG2 = 1.697(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.6477e-01 1.R110 HG3 = 1.697(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.6477e-01 1.R110 HD2 = 3.261(D), Expected = 3.13, Std = 0.2300, ChiSquare = 5.6897e-01 1.R110 HD3 = 3.261(D), Expected = 3.13, Std = 0.2200, ChiSquare = 5.5154e-01 1.R110 N = 129.640(D), Expected = 120.61, Std = 3.9000, ChiSquare = 2.0592e-02