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 0.28 L 0.19 K 0.11 C 0.11 N 0.1 F 0.08 Y 0.07 R 0.03 C Shift Assignments>> C :: 176.028(D) CA :: 54.237(D) CB :: 41.107(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 :: 8.264(D) HA :: 4.584(D) HB2 :: 2.558(D) HB3 :: 2.475(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 :: 124.201(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 0.79 C 0.2 C Shift Assignments>> C :: 176.080(D) CA :: 62.714(D) CB :: 38.024(D) CG1 :: 28.429(D) CG2 :: 18.248(D) CD1 :: 13.999(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 :: 8.722(D) HA :: 3.651(D) HB :: 1.698(D) HG12 :: 0.700(D) HG13 :: 1.542(D) HG21 :: 0.790(D) HG22 :: 0.790(D) HG23 :: 0.790(D) HD11 :: 0.721(D) HD12 :: 0.721(D) HD13 :: 0.721(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 :: 124.288(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 0.23 E 0.13 K 0.12 R 0.01 C Shift Assignments>> C :: 175.475(D) CA :: 55.045(D) CB :: 30.714(D) CG :: 34.083(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 :: 8.658(D) HA :: 4.475(D) HB2 :: 2.035(D) HB3 :: 1.952(D) HG2 :: 2.324(D) HG3 :: 2.324(D) HE21 :: 7.519(D) HE22 :: 6.848(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 :: 129.550(D) NE2 :: 113.000(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 0.26 C Shift Assignments>> C :: 176.486(D) CA :: 51.903(D) CB :: 30.771(D) CG :: 30.836(D) CE :: 16.618(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 :: 9.059(D) HA :: 5.517(D) HB2 :: 2.281(D) HB3 :: 1.551(D) HG2 :: 2.251(D) HG3 :: 1.810(D) HE1 :: 1.569(D) HE2 :: 1.569(D) HE3 :: 1.569(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 :: 124.558(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 :: 173.913(D) CA :: 62.614(D) CB :: 70.411(D) CG2 :: 21.575(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 :: 9.536(D) HA :: 4.672(D) HB :: 4.126(D) HG21 :: 1.219(D) HG22 :: 1.219(D) HG23 :: 1.219(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 :: 120.530(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 0.29 Q 0.17 E 0.16 K 0.06 C Shift Assignments>> C :: 175.143(D) CA :: 54.732(D) CB :: 31.352(D) CG :: 34.617(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 :: 9.563(D) HA :: 5.554(D) HB2 :: 2.091(D) HB3 :: 2.211(D) HG2 :: 2.754(D) HG3 :: 2.247(D) HE21 :: 7.740(D) HE22 :: 7.225(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 :: 132.232(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 0.98 T 0.01 C Shift Assignments>> C :: 171.384(D) CA :: 56.000(D) CB :: 65.497(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.905(D) HA :: 4.784(D) HB2 :: 3.745(D) HB3 :: 3.699(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 :: 120.738(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 0.62 P 0.36 G 0.01 C Shift Assignments>> C :: 176.138(D) CA :: 63.237(D) CB :: 35.110(D) CG :: 25.679(D) CD :: 49.312(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 :: 5.165(D) HB2 :: 2.490(D) HB3 :: 2.615(D) HG2 :: 1.632(D) HG3 :: 2.198(D) HD2 :: 3.730(D) HD3 :: 3.785(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: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.807(D) CA :: 61.074(D) CB :: 63.411(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.164(D) HA :: 4.859(D) HB2 :: 4.061(D) HB3 :: 4.061(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 :: 115.768(D) Ave N Shift Values>> N :: 116.3(3.95) 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 :: 172.016(D) CA :: 57.541(D) CB :: 65.363(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.777(D) HA :: 5.303(D) HB2 :: 3.905(D) HB3 :: 3.905(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 :: 115.659(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 0.5 G 0.3 L 0.18 C Shift Assignments>> C :: 174.243(D) CA :: 55.476(D) CB :: 46.728(D) CG :: 27.600(D) CD1 :: 25.682(D) CD2 :: 25.975(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 :: 8.702(D) HA :: 4.649(D) HB2 :: 1.628(D) HB3 :: 1.521(D) HG :: 1.551(D) HD11 :: 0.952(D) HD12 :: 0.952(D) HD13 :: 0.952(D) HD21 :: 0.919(D) HD22 :: 0.919(D) HD23 :: 0.919(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 :: 124.521(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 :: 173.472(D) CA :: 56.434(D) CB :: 64.318(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.517(D) HA :: 5.401(D) HB2 :: 3.647(D) HB3 :: 3.647(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 :: 119.919(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 0.43 C 0.19 A 0.18 M 0.09 K 0.06 C Shift Assignments>> C :: 175.112(D) CA :: 51.120(D) CB :: 23.142(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.592(D) HA :: 4.728(D) HB1 :: 1.345(D) HB2 :: 1.345(D) HB3 :: 1.345(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.057(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 :: 173.754(D) CA :: 57.975(D) CB :: 64.685(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.635(D) HA :: 4.871(D) HB2 :: 3.865(D) HB3 :: 3.633(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 :: 116.893(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 0.89 C 0.09 C Shift Assignments>> C :: 178.065(D) CA :: 65.386(D) CB :: 31.533(D) CG1 :: 23.419(D) CG2 :: 21.139(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 :: 8.570(D) HA :: 3.479(D) HB :: 1.903(D) HG11 :: 0.980(D) HG12 :: 0.980(D) HG13 :: 0.980(D) HG21 :: 1.014(D) HG22 :: 1.014(D) HG23 :: 1.014(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 :: 123.112(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 0.53 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.843(D) CA :: 44.654(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.019(D) HA2 :: 4.324(D) HA3 :: 3.718(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 118.071(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 0.22 D 0.19 K 0.18 C 0.1 F 0.08 R 0.08 Y 0.07 N 0.03 C Shift Assignments>> C :: 175.270(D) CA :: 55.159(D) CB :: 41.735(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 :: 8.066(D) HA :: 4.568(D) HB2 :: 2.861(D) HB3 :: 2.536(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 :: 122.250(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 0.41 C 0.34 K 0.12 G 0.11 C Shift Assignments>> C :: 176.839(D) CA :: 55.084(D) CB :: 31.374(D) CG :: 27.978(D) CD :: 43.647(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 :: 8.232(D) HA :: 4.856(D) HB2 :: 1.729(D) HB3 :: 1.645(D) HG2 :: 1.234(D) HG3 :: 1.447(D) HD2 :: 3.075(D) HD3 :: 3.075(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 :: 120.872(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 0.52 V 0.46 C Shift Assignments>> C :: 173.864(D) CA :: 60.749(D) CB :: 35.796(D) CG1 :: 21.076(D) CG2 :: 21.622(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 :: 8.631(D) HA :: 4.438(D) HB :: 1.777(D) HG11 :: 0.784(D) HG12 :: 0.784(D) HG13 :: 0.784(D) HG21 :: 0.769(D) HG22 :: 0.769(D) HG23 :: 0.769(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 :: 125.438(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 0.86 C 0.13 C Shift Assignments>> C :: 173.102(D) CA :: 61.665(D) CB :: 71.837(D) CG2 :: 21.995(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 :: 8.143(D) HA :: 5.149(D) HB :: 3.726(D) HG21 :: 1.033(D) HG22 :: 1.033(D) HG23 :: 1.033(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 :: 119.745(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 0.57 C 0.4 G 0.02 C Shift Assignments>> C :: 174.448(D) CA :: 60.865(D) CB :: 42.095(D) CG1 :: 28.181(D) CG2 :: 18.756(D) CD1 :: 13.705(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 :: 9.453(D) HA :: 4.603(D) HB :: 1.695(D) HG12 :: 1.517(D) HG13 :: 1.001(D) HG21 :: 1.233(D) HG22 :: 1.233(D) HG23 :: 1.233(D) HD11 :: 0.613(D) HD12 :: 0.613(D) HD13 :: 0.613(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 :: 127.194(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 0.8 C 0.19 C Shift Assignments>> C :: 175.064(D) CA :: 60.886(D) CB :: 72.285(D) CG2 :: 21.631(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 :: 9.150(D) HA :: 5.703(D) HB :: 4.322(D) HG21 :: 1.231(D) HG22 :: 1.231(D) HG23 :: 1.231(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 :: 116.658(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 0.95 G 0.03 C Shift Assignments>> C :: 172.253(D) CA :: 56.310(D) CB :: 49.592(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.301(D) HA :: 5.396(D) HB2 :: 3.051(D) HB3 :: 2.740(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 :: 121.068(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>> C 0.44 M 0.39 E 0.08 Q 0.05 C Shift Assignments>> C :: 175.023(D) CA :: 53.907(D) CB :: 33.152(D) CG :: 34.869(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 :: 9.033(D) HA :: 5.870(S) HB2 :: 2.112(D) HB3 :: 1.974(D) HG2 :: 2.470(D) HG3 :: 2.335(D) HE21 :: 8.102(D) HE22 :: 6.705(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 :: 123.993(D) NE2 :: 113.512(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 0.39 C 0.22 P 0.15 K 0.09 A 0.04 M 0.04 R 0.02 HN Overlap>> 1.Q40 1.Q40 C Shift Assignments>> C :: 178.588(D) CA :: 50.672(D) CB :: 24.050(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.452(D) HA :: 5.500(D) HB1 :: 1.577(D) HB2 :: 1.577(D) HB3 :: 1.577(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.626(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 :: 173.469(D) CA :: 60.644(D) CB :: 63.174(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.167(D) HA :: 4.175(D) HB2 :: 4.320(D) HB3 :: 4.014(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 :: 113.920(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 0.38 Q 0.08 E 0.02 C Shift Assignments>> C :: 172.253(D) CA :: 53.810(D) CB :: 32.937(D) CG :: 33.149(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 :: 7.408(D) HA :: 4.472(D) HB2 :: 2.135(D) HB3 :: 2.050(D) HG2 :: 1.840(D) HG3 :: 2.047(D) HE21 :: 7.916(D) HE22 :: 6.813(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 :: 116.557(D) NE2 :: 114.375(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 0.21 K 0.19 D 0.16 C 0.1 F 0.09 R 0.08 Y 0.07 N 0.02 C Shift Assignments>> C :: 177.339(D) CA :: 55.599(D) CB :: 41.714(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 :: 8.086(D) HA :: 4.010(D) HB2 :: 2.794(D) HB3 :: 2.475(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 :: 117.814(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 0.59 C 0.4 C Shift Assignments>> C :: 175.112(D) CA :: 60.914(D) CB :: 39.192(D) CG1 :: 26.771(D) CG2 :: 18.124(D) CD1 :: 16.599(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 :: 8.792(D) HA :: 4.633(D) HB :: 2.289(D) HG12 :: 1.284(D) HG13 :: 1.284(D) HG21 :: 0.894(D) HG22 :: 0.894(D) HG23 :: 0.894(D) HD11 :: 0.442(D) HD12 :: 0.442(D) HD13 :: 0.442(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 :: 123.944(D) Ave N Shift Values>> N :: 121.6(4.72) 1.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.469(D) CA :: 59.204(D) CB :: 61.479(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.972(D) HA :: 3.868(D) HB2 :: 3.731(D) HB3 :: 3.731(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 :: 115.964(D) Ave N Shift Values>> N :: 116.3(3.95) 1.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.59 C 0.21 D 0.08 Y 0.04 F 0.02 E 0.01 M 0.01 C Shift Assignments>> C :: 175.364(D) CA :: 51.482(D) CB :: 37.775(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 :: 7.498(D) HA :: 5.028(D) HB2 :: 2.987(D) HB3 :: 2.621(D) HD21 :: 7.165(D) HD22 :: 6.646(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 :: 120.034(D) ND2 :: 110.100(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 0.6 Y 0.23 H 0.11 W 0.04 C Shift Assignments>> C :: 173.327(D) CA :: 56.056(D) CB :: 35.039(D) CD1 :: 133.344(D) CE1 :: 118.457(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 :: 7.969(D) HA :: 4.137(D) HB2 :: 2.619(D) HB3 :: 1.516(S) HD1 :: 7.094(D) HD2 :: 7.094(D) HE1 :: 6.873(D) HE2 :: 6.873(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 :: 121.139(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 0.56 L 0.22 C 0.19 C Shift Assignments>> C :: 175.189(D) CA :: 53.132(D) CB :: 46.134(D) CG :: 25.432(D) CD1 :: 25.084(D) CD2 :: 25.059(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 :: 7.666(D) HA :: 4.675(D) HB2 :: 0.671(D) HB3 :: 0.156(S) HG :: 0.479(D) HD11 :: -0.093(D) HD12 :: -0.093(D) HD13 :: -0.093(D) HD21 :: -0.158(D) HD22 :: -0.158(D) HD23 :: -0.158(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 :: 123.993(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N36 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.44 L 0.17 C 0.12 D 0.11 R 0.08 N 0.02 K 0.01 F 0.01 HN Overlap>> 1.L49 1.L49 C Shift Assignments>> C :: 175.538(D) CA :: 50.896(D) CB :: 43.552(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 :: 8.862(D) HA :: 5.824(D) HB2 :: 2.470(D) HB3 :: 2.210(D) HD21 :: 6.639(D) HD22 :: 5.337(S) 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 :: 124.642(D) ND2 :: 107.305(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) SRO Rule Breaks>> (HD22 > HA : 0.9966) 1.W37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 W 0.32 H 0.02 C Shift Assignments>> C :: 175.775(D) CA :: 56.639(D) CB :: 32.756(D) CD1 :: 125.576(D) CE3 :: 119.879(D) CZ2 :: 114.150(D) CZ3 :: 121.372(D) CH2 :: 126.341(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 :: 8.982(D) HA :: 5.342(D) HB2 :: 2.767(D) HB3 :: 2.614(D) HD1 :: 6.660(D) HE1 :: 11.483(D) HE3 :: 6.857(D) HZ2 :: 7.007(D) HZ3 :: 6.664(D) HH2 :: 6.776(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 :: 117.297(D) NE1 :: 134.458(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>> C 0.37 G 0.31 Y 0.31 C Shift Assignments>> C :: 174.654(D) CA :: 57.014(D) CB :: 43.873(D) CD1 :: 132.567(D) CE1 :: 118.962(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 :: 9.428(D) HA :: 5.340(D) HB2 :: 2.702(D) HB3 :: 2.616(D) HD1 :: 6.654(D) HD2 :: 6.654(D) HE1 :: 6.825(D) HE2 :: 6.825(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 :: 119.638(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 0.84 M 0.11 E 0.03 C Shift Assignments>> C :: 174.186(D) CA :: 54.275(D) CB :: 34.899(D) CG :: 36.098(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 :: 9.266(D) HA :: 4.273(D) HB2 :: 1.824(D) HB3 :: 2.126(D) HG2 :: 1.470(D) HG3 :: 1.470(D) HE21 :: 8.009(D) HE22 :: 7.783(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 :: 120.447(D) NE2 :: 112.960(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>> C 0.25 M 0.25 Q 0.23 E 0.12 K 0.11 R 0.01 HN Overlap>> 1.A27 1.A27 C Shift Assignments>> C :: 174.855(D) CA :: 55.500(D) CB :: 30.913(D) CG :: 33.898(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 :: 9.465(D) HA :: 4.824(D) HB2 :: 2.216(D) HB3 :: 1.582(D) HG2 :: 2.212(D) HG3 :: 2.052(D) HE21 :: 7.598(D) HE22 :: 6.690(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 :: 129.689(D) NE2 :: 111.606(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 0.38 C 0.34 K 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 173.518(D) CA :: 55.139(D) CB :: 32.480(D) CG :: 26.977(D) CD :: 29.890(D) CE :: 42.353(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 :: 8.988(D) HA :: 4.638(D) HB2 :: 1.470(D) HB3 :: 1.938(D) HG2 :: 1.371(D) HG3 :: 1.496(D) HD2 :: 1.772(D) HD3 :: 1.689(D) HE2 :: 2.889(D) HE3 :: 3.089(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 :: 131.568(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 0.85 C 0.14 C Shift Assignments>> C :: 178.426(D) CA :: 64.400(D) CB :: 31.911(D) CG :: 28.201(D) CD :: 50.730(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 :: 4.305(D) HB2 :: 2.280(D) HB3 :: 1.907(D) HG2 :: 2.147(D) HG3 :: 2.005(D) HD2 :: 3.881(D) HD3 :: 3.637(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: Duplicate PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 173.880(D) CA :: 46.062(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.835(D) HA2 :: 4.086(D) HA3 :: 3.761(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.825(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.35 R 0.15 G 0.04 C Shift Assignments>> C :: 175.649(D) CA :: 53.545(D) CB :: 35.571(D) CG :: 24.681(D) CD :: 28.571(D) CE :: 42.539(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 :: 7.838(D) HA :: 4.810(D) HB2 :: 1.796(D) HB3 :: 1.906(D) HG2 :: 1.347(D) HG3 :: 1.277(D) HD2 :: 1.694(D) HD3 :: 1.607(D) HE2 :: 3.033(D) HE3 :: 2.973(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 :: 119.308(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> C :: 176.276(D) CA :: 50.837(D) CB :: 17.620(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.321(D) HA :: 4.313(D) HB1 :: 1.272(D) HB2 :: 1.272(D) HB3 :: 1.272(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.689(D) Ave N Shift Values>> N :: 123.23(3.7) 1.P46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 175.570(D) CA :: 63.443(D) CB :: 32.169(D) CG :: 27.948(D) CD :: 49.960(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 :: 4.392(D) HB2 :: 1.570(D) HB3 :: 1.889(D) HG2 :: 1.643(D) HG3 :: 1.486(D) HD2 :: 3.360(D) HD3 :: 3.097(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.K47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 K 0.28 R 0.26 G 0.02 M 0.01 C Shift Assignments>> C :: 175.534(D) CA :: 54.522(D) CB :: 35.964(D) CG :: 25.076(D) CD :: 29.255(D) CE :: 42.498(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 :: 8.868(D) HA :: 4.687(D) HB2 :: 1.906(D) HB3 :: 1.815(D) HG2 :: 1.430(D) HG3 :: 1.242(D) HD2 :: 1.640(D) HD3 :: 1.640(D) HE2 :: 2.814(D) HE3 :: 2.814(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 :: 123.588(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 C 0.29 R 0.21 G 0.03 A 0.01 C Shift Assignments>> C :: 175.191(D) CA :: 56.509(D) CB :: 42.679(D) CG :: 27.476(D) CD1 :: 26.329(D) CD2 :: 23.101(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 :: 8.865(D) HA :: 3.724(D) HB2 :: 1.298(D) HB3 :: 1.800(D) HG :: 1.089(D) HD11 :: 0.754(D) HD12 :: 0.754(D) HD13 :: 0.754(D) HD21 :: 0.403(D) HD22 :: 0.403(D) HD23 :: 0.403(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 :: 129.956(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: Duplicate PRTL>> G 0.51 C 0.32 L 0.07 R 0.05 A 0.03 HN Overlap>> 1.N36 1.N36 C Shift Assignments>> C :: 175.854(D) CA :: 55.464(D) CB :: 45.556(D) CG :: 26.667(D) CD1 :: 22.788(D) CD2 :: 27.849(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 :: 8.888(D) HA :: 4.824(D) HB2 :: 1.684(D) HB3 :: 1.307(D) HG :: 1.717(D) HD11 :: 0.593(D) HD12 :: 0.593(D) HD13 :: 0.593(D) HD21 :: 0.637(D) HD22 :: 0.637(D) HD23 :: 0.637(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 :: 124.671(D) Ave N Shift Values>> N :: 121.98(4.07) 1.I50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 I 0.3 G 0.07 A 0.03 C Shift Assignments>> C :: 173.833(D) CA :: 58.285(D) CB :: 42.874(D) CG1 :: 27.967(D) CG2 :: 17.566(D) CD1 :: 13.082(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 :: 7.270(D) HA :: 5.291(D) HB :: 1.847(D) HG12 :: 1.192(D) HG13 :: 1.471(D) HG21 :: 0.772(D) HG22 :: 0.772(D) HG23 :: 0.772(D) HD11 :: 0.636(D) HD12 :: 0.636(D) HD13 :: 0.636(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 :: 117.128(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>> C 0.49 Y 0.27 G 0.22 C Shift Assignments>> C :: 174.559(D) CA :: 54.544(D) CB :: 43.192(D) CD1 :: 134.164(D) CE1 :: 118.444(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 :: 9.236(D) HA :: 6.072(D) HB2 :: 3.126(D) HB3 :: 2.693(D) HD1 :: 6.916(D) HD2 :: 6.916(D) HE1 :: 6.670(D) HE2 :: 6.670(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 :: 123.218(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>> D 0.19 Y 0.18 F 0.17 C 0.17 N 0.1 L 0.1 K 0.02 I 0.02 C Shift Assignments>> C :: 178.697(D) CA :: 55.778(D) CB :: 39.763(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 :: 8.590(D) HA :: 5.219(D) HB2 :: 2.717(D) HB3 :: 2.982(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 :: 122.683(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 0.45 V 0.17 T 0.11 I 0.09 C 0.08 A 0.05 L 0.02 C Shift Assignments>> C :: 179.944(D) CA :: 57.789(D) CB :: 19.865(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.501(D) HA :: 3.768(D) HB1 :: 1.891(D) HB2 :: 1.891(D) HB3 :: 1.891(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 114.912(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 0.65 T 0.34 C Shift Assignments>> C :: 174.954(D) CA :: 58.051(D) CB :: 66.823(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.628(D) HA :: 4.746(D) HB2 :: 4.145(D) HB3 :: 3.717(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 :: 111.142(D) Ave N Shift Values>> N :: 116.3(3.95) 1.N55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.42 D 0.2 C 0.15 Y 0.08 F 0.06 L 0.04 C Shift Assignments>> C :: 172.806(D) CA :: 53.172(D) CB :: 38.964(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 :: 8.460(D) HA :: 4.792(D) HB2 :: 1.621(S) HB3 :: 1.863(D) HD21 :: 6.467(D) HD22 :: 7.230(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 :: 123.493(D) ND2 :: 114.647(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 L 0.28 R 0.26 G 0.1 C Shift Assignments>> C :: 178.568(D) CA :: 56.031(D) CB :: 43.543(D) CG :: 28.966(D) CD1 :: 24.730(D) CD2 :: 25.035(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 :: 8.620(D) HA :: 4.614(D) HB2 :: 1.617(D) HB3 :: 1.763(D) HG :: 1.726(D) HD11 :: 0.986(D) HD12 :: 0.986(D) HD13 :: 0.986(D) HD21 :: 0.922(D) HD22 :: 0.922(D) HD23 :: 0.922(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 :: 125.278(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 0.38 C 0.37 M 0.12 I 0.05 K 0.03 Q 0.01 C Shift Assignments>> C :: 176.344(D) CA :: 56.787(D) CB :: 30.897(D) CG :: 36.652(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 :: 8.188(D) HA :: 4.779(D) HB2 :: 1.791(D) HB3 :: 2.042(D) HG2 :: 2.522(D) HG3 :: 2.233(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 :: 125.719(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 :: 176.107(D) CA :: 64.838(D) CB :: 69.392(D) CG2 :: 22.145(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 :: 8.861(D) HA :: 4.052(D) HB :: 4.056(D) HG21 :: 1.284(D) HG22 :: 1.284(D) HG23 :: 1.284(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 :: 120.135(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 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 174.385(D) CA :: 45.709(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.002(D) HA2 :: 4.210(D) HA3 :: 3.725(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.341(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 :: 174.499(D) CA :: 61.040(D) CB :: 33.127(D) CG1 :: 22.327(D) CG2 :: 24.063(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 :: 7.663(D) HA :: 4.314(D) HB :: 2.331(D) HG11 :: 1.217(D) HG12 :: 1.217(D) HG13 :: 1.217(D) HG21 :: 1.140(D) HG22 :: 1.140(D) HG23 :: 1.140(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 :: 125.031(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 0.55 C 0.43 S 0.01 C Shift Assignments>> C :: 176.689(D) CA :: 63.437(D) CB :: 33.809(D) CG :: 27.948(D) CD :: 51.872(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 :: 4.526(D) HB2 :: 1.841(D) HB3 :: 2.484(D) HG2 :: 2.126(D) HG3 :: 2.054(D) HD2 :: 3.766(D) HD3 :: 4.088(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>> CA :: 60.392(D) CB :: 63.289(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.394(D) HA :: 4.265(D) HB2 :: 4.090(D) HB3 :: 3.955(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 :: 113.945(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 0.43 C 0.35 K 0.15 L 0.03 G 0.02 C Shift Assignments>> C :: 175.317(D) CA :: 56.781(D) CB :: 29.820(D) CG :: 27.300(D) CD :: 42.572(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 :: 6.917(D) HA :: 4.265(D) HB2 :: 1.685(D) HB3 :: 1.763(D) HG2 :: 1.236(D) HG3 :: 1.236(D) HD2 :: 3.084(D) HD3 :: 3.084(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 :: 116.209(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 :: 174.093(D) CA :: 56.777(D) CB :: 40.033(D) CD1 :: 132.050(D) CE1 :: 130.794(D) CZ :: 130.755(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 :: 7.650(D) HA :: 4.972(D) HB2 :: 3.077(D) HB3 :: 2.612(D) HD1 :: 7.220(D) HD2 :: 7.220(D) HE1 :: 7.258(D) HE2 :: 7.258(D) HZ :: 7.448(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 :: 121.992(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 0.94 T 0.05 C Shift Assignments>> C :: 171.763(D) CA :: 57.728(D) CB :: 65.834(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 :: 4.501(D) HB2 :: 3.745(D) HB3 :: 3.699(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 :: 112.000(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.58 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 172.773(D) CA :: 44.779(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.599(D) HA2 :: 3.874(D) HA3 :: 5.246(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.351(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 0.81 T 0.18 C Shift Assignments>> C :: 174.168(D) CA :: 57.728(D) CB :: 66.480(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.987(D) HA :: 4.782(D) HB2 :: 3.823(D) HB3 :: 3.717(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 :: 114.240(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 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 171.880(D) CA :: 45.137(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.397(D) HA2 :: 3.713(D) HA3 :: 4.857(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.818(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 :: 174.082(D) CA :: 58.415(D) CB :: 64.898(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.995(D) HA :: 4.354(D) HB2 :: 3.703(D) HB3 :: 3.671(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 :: 109.747(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 0.74 C 0.18 L 0.03 C Shift Assignments>> C :: 172.646(D) CA :: 47.034(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.182(D) HA2 :: 3.950(D) HA3 :: 4.267(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.732(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 :: 174.101(D) CA :: 61.643(D) CB :: 71.349(D) CG2 :: 20.635(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 :: 8.197(D) HA :: 4.749(D) HB :: 4.635(D) HG21 :: 0.934(D) HG22 :: 0.934(D) HG23 :: 0.934(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 :: 112.684(D) Ave N Shift Values>> N :: 115.7(5.05) 1.D72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.25 C 0.11 D 0.1 K 0.07 G 0.05 F 0.04 Y 0.03 C Shift Assignments>> C :: 173.848(D) CA :: 54.888(D) CB :: 43.313(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 :: 7.169(D) HA :: 5.261(D) HB2 :: 2.508(D) HB3 :: 2.462(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 :: 122.024(D) Ave N Shift Values>> N :: 120.73(4.2) 1.F73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.36 Y 0.28 C 0.26 G 0.07 C Shift Assignments>> C :: 176.091(D) CA :: 57.733(D) CB :: 43.123(D) CD1 :: 132.475(D) CE1 :: 130.755(D) CZ :: 130.496(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 :: 8.835(D) HA :: 5.226(D) HB2 :: 2.898(D) HB3 :: 3.577(D) HD1 :: 7.148(D) HD2 :: 7.148(D) HE1 :: 6.857(D) HE2 :: 6.857(D) HZ :: 7.313(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 :: 122.325(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 0.8 C 0.19 C Shift Assignments>> C :: 171.831(D) CA :: 61.639(D) CB :: 72.487(D) CG2 :: 22.085(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 :: 9.010(D) HA :: 5.298(D) HB :: 3.856(D) HG21 :: 1.054(D) HG22 :: 1.054(D) HG23 :: 1.054(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 :: 116.293(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 0.42 C 0.31 Y 0.26 C Shift Assignments>> C :: 173.280(D) CA :: 55.947(D) CB :: 39.619(D) CD1 :: 131.273(D) CE1 :: 129.201(D) CZ :: 129.082(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 :: 9.055(D) HA :: 4.689(D) HB2 :: 0.159(A) HB3 :: 1.321(S) HD1 :: 6.095(D) HD2 :: 6.095(D) HE1 :: 6.326(D) HE2 :: 6.326(D) HZ :: 6.571(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 :: 129.404(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 0.83 C 0.16 C Shift Assignments>> C :: 172.853(D) CA :: 60.592(D) CB :: 72.017(D) CG2 :: 20.829(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 :: 8.321(D) HA :: 5.066(D) HB :: 3.417(D) HG21 :: 0.763(D) HG22 :: 0.763(D) HG23 :: 0.763(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 :: 122.615(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 0.65 C 0.34 C Shift Assignments>> C :: 176.659(D) CA :: 60.249(D) CB :: 39.502(D) CG1 :: 26.499(D) CG2 :: 17.223(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 :: 8.394(D) HA :: 4.177(D) HB :: 1.374(D) HG12 :: 0.973(D) HG13 :: 0.484(D) HG21 :: 0.370(D) HG22 :: 0.370(D) HG23 :: 0.370(D) HD11 :: 0.493(D) HD12 :: 0.493(D) HD13 :: 0.493(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 :: 123.894(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 :: 174.093(D) CA :: 61.000(D) CB :: 62.812(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.129(D) HA :: 3.823(D) HB2 :: 3.759(D) HB3 :: 3.759(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 :: 121.937(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 :: 173.904(D) CA :: 56.689(D) CB :: 62.728(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.108(S) HA :: 3.908(D) HB2 :: 3.559(D) HB3 :: 3.559(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 :: 113.394(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 0.4 R 0.29 L 0.23 G 0.04 K 0.01 C Shift Assignments>> C :: 176.353(D) CA :: 57.299(D) CB :: 42.706(D) CG :: 26.653(D) CD1 :: 27.300(D) CD2 :: 27.032(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 :: 8.964(D) HA :: 3.912(D) HB2 :: 1.838(D) HB3 :: 1.384(D) HG :: 1.494(D) HD11 :: 0.903(D) HD12 :: 0.903(D) HD13 :: 0.903(D) HD21 :: 0.610(D) HD22 :: 0.610(D) HD23 :: 0.610(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 :: 128.180(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 0.29 Q 0.25 K 0.2 M 0.16 R 0.04 E 0.03 C Shift Assignments>> C :: 175.003(D) CA :: 52.873(D) CB :: 29.890(D) CG :: 33.256(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 :: 9.054(D) HA :: 4.884(D) HB2 :: 2.442(D) HB3 :: 1.566(D) HG2 :: 2.509(D) HG3 :: 2.199(D) HE21 :: 6.884(D) HE22 :: 6.814(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 :: 126.207(D) NE2 :: 114.426(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 0.69 C 0.3 C Shift Assignments>> C :: 178.665(D) CA :: 66.447(D) CB :: 31.934(D) CG :: 28.384(D) CD :: 50.607(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 :: 4.052(D) HB2 :: 1.982(D) HB3 :: 2.396(D) HG2 :: 1.948(D) HG3 :: 2.281(D) HD2 :: 3.890(D) HD3 :: 3.660(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 0.32 E 0.29 K 0.14 I 0.1 Q 0.09 M 0.01 C Shift Assignments>> C :: 176.296(D) CA :: 57.994(D) CB :: 28.623(D) CG :: 35.777(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 :: 9.384(D) HA :: 4.342(D) HB2 :: 2.176(D) HB3 :: 2.080(D) HG2 :: 2.270(D) HG3 :: 2.187(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 :: 114.618(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 0.24 L 0.21 K 0.15 C 0.1 F 0.08 Y 0.06 N 0.06 R 0.05 C Shift Assignments>> C :: 177.702(D) CA :: 54.587(D) CB :: 41.449(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 :: 8.372(D) HA :: 4.631(D) HB2 :: 3.102(D) HB3 :: 2.986(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 :: 120.870(D) Ave N Shift Values>> N :: 120.73(4.2) 1.I85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 175.067(D) CA :: 63.576(D) CB :: 36.744(D) CG1 :: 27.814(D) CG2 :: 17.610(D) CD1 :: 12.578(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 :: 7.209(D) HA :: 3.838(D) HB :: 2.052(D) HG12 :: 1.704(D) HG13 :: 1.461(D) HG21 :: 1.152(D) HG22 :: 1.152(D) HG23 :: 1.152(D) HD11 :: 0.885(D) HD12 :: 0.885(D) HD13 :: 0.885(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 :: 121.902(D) Ave N Shift Values>> N :: 121.6(4.72) 1.A86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.66 M 0.16 L 0.09 C 0.06 C Shift Assignments>> C :: 175.285(D) CA :: 51.953(D) CB :: 21.076(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.838(D) HA :: 4.491(D) HB1 :: 1.055(D) HB2 :: 1.055(D) HB3 :: 1.055(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.716(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 0.91 C 0.08 C Shift Assignments>> C :: 173.548(D) CA :: 62.040(D) CB :: 69.898(D) CG2 :: 22.300(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 :: 7.971(D) HA :: 5.442(D) HB :: 3.945(D) HG21 :: 0.938(D) HG22 :: 0.938(D) HG23 :: 0.938(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 :: 113.888(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 0.54 C 0.42 G 0.02 C Shift Assignments>> C :: 176.707(D) CA :: 57.066(D) CB :: 42.212(D) CD1 :: 133.603(D) CE1 :: 117.800(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 :: 8.806(D) HA :: 5.480(D) HB2 :: 2.554(D) HB3 :: 2.554(D) HD1 :: 6.804(D) HD2 :: 6.804(D) HE1 :: 6.781(D) HE2 :: 6.781(D) HH :: 10.650(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 :: 125.229(D) Ave N Shift Values>> N :: 120.79(4.69) 1.H89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.85 W 0.08 H 0.05 C Shift Assignments>> C :: 174.128(D) CA :: 56.757(D) CB :: 36.216(D) CD2 :: 120.915(D) CE1 :: 138.653(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.033(D) HA :: 5.519(D) HB2 :: 3.163(D) HB3 :: 2.829(D) HD2 :: 6.070(D) HE1 :: 7.265(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.908(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.C90 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.81 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 172.616(D) CA :: 52.512(D) CB :: 45.723(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.219(D) HA :: 5.326(D) HB2 :: 2.265(D) HB3 :: 1.049(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 :: 110.904(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 0.41 C 0.32 Q 0.15 E 0.07 K 0.02 C Shift Assignments>> C :: 174.263(D) CA :: 54.486(D) CB :: 32.200(D) CG :: 33.800(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 :: 8.611(D) HA :: 4.842(D) HB2 :: 1.677(D) HB3 :: 1.086(D) HG2 :: 1.803(D) HG3 :: 1.254(S) 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 :: 122.044(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 0.32 K 0.24 M 0.2 R 0.14 Q 0.07 C Shift Assignments>> C :: 175.317(D) CA :: 53.118(D) CB :: 29.640(D) CG :: 31.628(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 :: 8.448(D) HA :: 5.233(D) HB2 :: 1.810(D) HB3 :: 2.480(D) HG2 :: 2.794(D) HG3 :: 2.140(D) HE21 :: 7.555(D) HE22 :: 7.223(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 :: 125.845(D) NE2 :: 111.321(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 0.65 Y 0.19 H 0.1 W 0.05 C Shift Assignments>> C :: 174.291(D) CA :: 55.679(D) CB :: 35.449(D) CD1 :: 134.218(D) CE1 :: 118.843(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 :: 7.469(D) HA :: 4.189(D) HB2 :: 2.237(D) HB3 :: 1.270(S) HD1 :: 6.490(D) HD2 :: 6.490(D) HE1 :: 6.605(D) HE2 :: 6.605(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 :: 117.921(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 :: 176.359(D) CA :: 56.765(D) CB :: 43.513(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 :: 8.676(D) HA :: 4.168(D) HB2 :: 2.833(D) HB3 :: 2.614(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 :: 121.926(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 0.26 G 0.2 D 0.15 R 0.14 C 0.13 K 0.03 N 0.02 F 0.02 Y 0.01 C Shift Assignments>> C :: 172.995(D) CA :: 52.061(D) CB :: 43.422(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 :: 8.252(D) HA :: 4.844(D) HB2 :: 2.647(D) HB3 :: 2.560(D) HD21 :: 7.579(D) HD22 :: 6.691(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 :: 114.580(D) ND2 :: 113.217(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.53 C 0.23 R 0.13 G 0.05 A 0.03 C Shift Assignments>> CA :: 53.520(D) CB :: 42.838(D) CG :: 27.300(D) CD1 :: 23.416(D) CD2 :: 26.006(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 :: 8.087(D) HA :: 3.921(D) HB2 :: 1.456(D) HB3 :: 1.091(D) HG :: 1.309(D) HD11 :: 0.149(D) HD12 :: 0.149(D) HD13 :: 0.149(D) HD21 :: 0.736(D) HD22 :: 0.736(D) HD23 :: 0.736(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 :: 121.373(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 0.7 P 0.29 C Shift Assignments>> C :: 176.817(D) CA :: 61.937(D) CB :: 34.134(D) CG :: 25.087(D) CD :: 50.931(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 :: 4.066(D) HB2 :: 1.948(D) HB3 :: 2.179(D) HG2 :: 1.893(D) HG3 :: 1.850(D) HD2 :: 3.700(D) HD3 :: 3.284(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: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 Y 0.36 H 0.05 C Shift Assignments>> C :: 176.786(D) CA :: 55.500(D) CB :: 36.050(D) CD1 :: 131.779(D) CE1 :: 118.066(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 :: 7.925(D) HA :: 4.933(D) HB2 :: 2.875(D) HB3 :: 2.470(D) HD1 :: 6.640(D) HD2 :: 6.640(D) HE1 :: 6.249(D) HE2 :: 6.249(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 :: 121.956(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 0.78 T 0.21 C Shift Assignments>> C :: 173.138(D) CA :: 60.089(D) CB :: 72.926(D) CG2 :: 23.851(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 :: 7.338(D) HA :: 4.840(D) HB :: 4.563(D) HG1 :: 5.176(D) HG21 :: 1.363(D) HG22 :: 1.363(D) HG23 :: 1.363(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 :: 112.943(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>> C 0.28 G 0.25 F 0.23 Y 0.22 C Shift Assignments>> C :: 178.863(D) CA :: 56.488(D) CB :: 43.905(D) CD1 :: 132.309(D) CE1 :: 131.300(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 :: 8.801(D) HA :: 5.503(D) HB2 :: 3.452(D) HB3 :: 2.991(D) HD1 :: 7.152(D) HD2 :: 7.152(D) HE1 :: 6.880(D) HE2 :: 6.880(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 :: 118.749(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>> CA :: 45.131(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.741(D) HA2 :: 4.399(D) HA3 :: 4.195(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.685(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 0.28 Q 0.22 K 0.21 E 0.17 I 0.04 R 0.04 M 0.02 C Shift Assignments>> C :: 176.385(D) CA :: 58.333(D) CB :: 28.595(D) CG :: 34.438(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 :: 8.542(D) HA :: 4.328(D) HB2 :: 2.407(D) HB3 :: 2.372(D) HG2 :: 2.698(D) HG3 :: 2.698(D) HE21 :: 7.756(D) HE22 :: 7.200(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>> NE2 :: 112.960(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 0.45 L 0.2 R 0.16 C 0.1 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.759(D) CA :: 44.497(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.048(D) HA2 :: 3.872(D) HA3 :: 3.586(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.723(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 0.8 C 0.19 C Shift Assignments>> C :: 174.080(D) CA :: 61.948(D) CB :: 72.715(D) CG2 :: 21.919(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 :: 8.066(D) HA :: 4.782(D) HB :: 3.712(D) HG21 :: 1.014(D) HG22 :: 1.014(D) HG23 :: 1.014(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 :: 116.932(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 0.35 K 0.34 R 0.25 M 0.02 G 0.01 C Shift Assignments>> C :: 174.115(D) CA :: 56.813(D) CB :: 33.820(D) CG :: 25.301(D) CD :: 29.769(D) CE :: 42.342(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 :: 8.264(D) HA :: 4.642(D) HB2 :: 1.923(D) HB3 :: 1.798(D) HG2 :: 1.451(D) HG3 :: 1.340(D) HD2 :: 1.688(D) HD3 :: 1.688(D) HE2 :: 2.968(D) HE3 :: 2.968(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 :: 129.548(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 0.5 C 0.27 L 0.11 R 0.1 C Shift Assignments>> C :: 175.349(D) CA :: 54.541(D) CB :: 45.156(D) CG :: 28.595(D) CD1 :: 26.365(D) CD2 :: 26.365(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 :: 8.545(D) HA :: 5.331(D) HB2 :: 2.142(D) HB3 :: 1.694(D) HG :: 1.758(D) HD11 :: 0.921(D) HD12 :: 0.921(D) HD13 :: 0.921(D) HD21 :: 0.905(D) HD22 :: 0.905(D) HD23 :: 0.905(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 :: 129.544(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 0.73 M 0.15 E 0.09 C Shift Assignments>> C :: 174.480(D) CA :: 55.147(D) CB :: 34.109(D) CG :: 36.688(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 :: 8.695(D) HA :: 4.754(D) HB2 :: 1.895(D) HB3 :: 2.042(D) HG2 :: 2.174(D) HG3 :: 2.174(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 :: 123.375(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 0.58 C 0.4 C Shift Assignments>> C :: 176.679(D) CA :: 59.182(D) CB :: 39.329(D) CG1 :: 28.571(D) CG2 :: 17.894(D) CD1 :: 12.910(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 :: 8.197(D) HA :: 4.908(D) HB :: 1.729(D) HG12 :: 1.479(D) HG13 :: 1.145(D) HG21 :: 0.924(D) HG22 :: 0.924(D) HG23 :: 0.924(D) HD11 :: 0.752(D) HD12 :: 0.752(D) HD13 :: 0.752(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 :: 120.426(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 0.38 C 0.37 R 0.19 M 0.03 G 0.01 C Shift Assignments>> C :: 175.190(D) CA :: 56.736(D) CB :: 33.470(D) CG :: 24.821(D) CD :: 29.514(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 :: 8.364(D) HA :: 4.196(D) HB2 :: 1.645(D) HB3 :: 1.479(D) HG2 :: 1.307(D) HG3 :: 1.307(D) HD2 :: 1.586(D) HD3 :: 1.586(D) HE2 :: 2.902(D) HE3 :: 2.902(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 :: 129.439(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 0.39 R 0.38 G 0.11 K 0.1 C Shift Assignments>> C :: 181.115(D) CA :: 57.748(D) CB :: 31.832(D) CG :: 27.624(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 :: 8.147(D) HA :: 4.190(D) HB2 :: 1.838(D) HB3 :: 1.718(D) HG2 :: 1.633(D) HG3 :: 1.633(D) HD2 :: 3.193(D) HD3 :: 3.193(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 :: 130.775(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: 98 #Suspicious: 9 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 108 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 109 #Suspicious: 1 C Shift Results: #Consistent: 0 #Duplicate: 452 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 728 #Unknown: 0 #Suspicious: 10 #Anomalous: 1 N Shift Results: #Consistent: 0 #Duplicate: 114 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D3 C = 176.028(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.2913e-01 1.D3 CA = 54.237(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.9280e-01 1.D3 CB = 41.107(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.0745e-01 1.D3 H = 8.264(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.0782e-01 1.D3 HA = 4.584(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.3316e-01 1.D3 HB2 = 2.558(D), Expected = 2.74, Std = 0.2900, ChiSquare = 5.3028e-01 1.D3 HB3 = 2.475(D), Expected = 2.70, Std = 0.2900, ChiSquare = 4.3783e-01 1.D3 N = 124.201(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.0856e-01 1.I4 C = 176.080(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.9393e-01 1.I4 CA = 62.714(D), Expected = 61.59, Std = 2.7800, ChiSquare = 6.8598e-01 1.I4 CB = 38.024(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.9022e-01 1.I4 CG1 = 28.429(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.3704e-01 1.I4 CG2 = 18.248(D), Expected = 17.36, Std = 1.6000, ChiSquare = 5.7889e-01 1.I4 CD1 = 13.999(D), Expected = 13.41, Std = 1.9100, ChiSquare = 7.5780e-01 1.I4 H = 8.722(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.1524e-01 1.I4 HA = 3.651(D), Expected = 4.20, Std = 0.5600, ChiSquare = 3.2691e-01 1.I4 HB = 1.698(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.4213e-01 1.I4 HG12 = 0.700(D), Expected = 1.30, Std = 0.4000, ChiSquare = 1.3361e-01 1.I4 HG13 = 1.542(D), Expected = 1.24, Std = 0.4000, ChiSquare = 4.5025e-01 1.I4 HG21 = 0.790(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.7249e-01 1.I4 HG22 = 0.790(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.7249e-01 1.I4 HG23 = 0.790(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.7249e-01 1.I4 HD11 = 0.721(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4419e-01 1.I4 HD12 = 0.721(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4419e-01 1.I4 HD13 = 0.721(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4419e-01 1.I4 N = 124.288(D), Expected = 121.60, Std = 4.7200, ChiSquare = 5.6902e-01 1.Q5 C = 175.475(D), Expected = 176.39, Std = 1.9600, ChiSquare = 6.4062e-01 1.Q5 CA = 55.045(D), Expected = 56.62, Std = 2.1900, ChiSquare = 4.7203e-01 1.Q5 CB = 30.714(D), Expected = 29.10, Std = 1.9700, ChiSquare = 4.1262e-01 1.Q5 CG = 34.083(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.4140e-01 1.Q5 H = 8.658(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.7991e-01 1.Q5 HA = 4.475(D), Expected = 4.28, Std = 0.4400, ChiSquare = 6.5763e-01 1.Q5 HB2 = 2.035(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.5728e-01 1.Q5 HB3 = 1.952(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.6155e-01 1.Q5 HG2 = 2.324(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.8900e-01 1.Q5 HG3 = 2.324(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.8900e-01 1.Q5 HE21 = 7.519(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.4803e-01 1.Q5 HE22 = 6.848(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.5050e-01 1.Q5 N = 129.550(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.6328e-02 1.Q5 NE2 = 113.000(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.8857e-01 1.M6 C = 176.486(D), Expected = 176.30, Std = 2.1300, ChiSquare = 9.3041e-01 1.M6 CA = 51.903(D), Expected = 56.16, Std = 2.3400, ChiSquare = 6.8876e-02 1.M6 CB = 30.771(D), Expected = 32.90, Std = 2.2300, ChiSquare = 3.3973e-01 1.M6 CG = 30.836(D), Expected = 32.07, Std = 1.4500, ChiSquare = 3.9475e-01 1.M6 CE = 16.618(D), Expected = 17.21, Std = 3.4200, ChiSquare = 8.6257e-01 1.M6 H = 9.059(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.8297e-01 1.M6 HA = 5.517(D), Expected = 4.39, Std = 0.4600, ChiSquare = 1.4286e-02 1.M6 HB2 = 2.281(D), Expected = 2.03, Std = 0.3800, ChiSquare = 5.0892e-01 1.M6 HB3 = 1.551(D), Expected = 2.01, Std = 0.3600, ChiSquare = 2.0231e-01 1.M6 HG2 = 2.251(D), Expected = 2.44, Std = 0.3600, ChiSquare = 5.9958e-01 1.M6 HG3 = 1.810(D), Expected = 2.41, Std = 0.4000, ChiSquare = 1.3361e-01 1.M6 HE1 = 1.569(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.3582e-01 1.M6 HE2 = 1.569(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.3582e-01 1.M6 HE3 = 1.569(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.3582e-01 1.M6 N = 124.558(D), Expected = 120.10, Std = 3.8800, ChiSquare = 2.5057e-01 1.T7 C = 173.913(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.0271e-01 1.T7 CA = 62.614(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.6455e-01 1.T7 CB = 70.411(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.5017e-01 1.T7 CG2 = 21.575(D), Expected = 21.44, Std = 1.3900, ChiSquare = 9.2263e-01 1.T7 H = 9.536(D), Expected = 8.27, Std = 0.6200, ChiSquare = 4.1158e-02 1.T7 HA = 4.672(D), Expected = 4.48, Std = 0.5000, ChiSquare = 7.0098e-01 1.T7 HB = 4.126(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.0534e-01 1.T7 HG21 = 1.219(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3311e-01 1.T7 HG22 = 1.219(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3311e-01 1.T7 HG23 = 1.219(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3311e-01 1.T7 N = 120.530(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.3885e-01 1.Q8 C = 175.143(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.2463e-01 1.Q8 CA = 54.732(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.8863e-01 1.Q8 CB = 31.352(D), Expected = 29.10, Std = 1.9700, ChiSquare = 2.5298e-01 1.Q8 CG = 34.617(D), Expected = 33.72, Std = 1.1000, ChiSquare = 4.1481e-01 1.Q8 H = 9.563(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.0301e-02 1.Q8 HA = 5.554(D), Expected = 4.28, Std = 0.4400, ChiSquare = 3.7861e-03 1.Q8 HB2 = 2.091(D), Expected = 2.05, Std = 0.2800, ChiSquare = 8.8358e-01 1.Q8 HB3 = 2.211(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.5542e-01 1.Q8 HG2 = 2.754(D), Expected = 2.32, Std = 0.2900, ChiSquare = 1.3451e-01 1.Q8 HG3 = 2.247(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.0125e-01 1.Q8 HE21 = 7.740(D), Expected = 7.17, Std = 0.4600, ChiSquare = 2.1530e-01 1.Q8 HE22 = 7.225(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.5175e-01 1.Q8 N = 132.232(D), Expected = 119.92, Std = 4.0100, ChiSquare = 2.1383e-03 1.S9 C = 171.384(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.8988e-02 1.S9 CA = 56.000(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.2541e-01 1.S9 CB = 65.497(D), Expected = 63.80, Std = 1.5700, ChiSquare = 2.7975e-01 1.S9 H = 8.905(D), Expected = 8.29, Std = 0.6200, ChiSquare = 3.2123e-01 1.S9 HA = 4.784(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.2399e-01 1.S9 HB2 = 3.745(D), Expected = 3.88, Std = 0.2900, ChiSquare = 6.4156e-01 1.S9 HB3 = 3.699(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.8121e-01 1.S9 N = 120.738(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.6121e-01 1.P10 C = 176.138(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.3948e-01 1.P10 CA = 63.237(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.6936e-01 1.P10 CB = 35.110(D), Expected = 31.81, Std = 1.5400, ChiSquare = 3.2125e-02 1.P10 CG = 25.679(D), Expected = 27.14, Std = 1.1800, ChiSquare = 2.1567e-01 1.P10 CD = 49.312(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.5197e-01 1.P10 HA = 5.165(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.5974e-02 1.P10 HB2 = 2.490(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.5923e-01 1.P10 HB3 = 2.615(D), Expected = 2.05, Std = 0.3900, ChiSquare = 1.4742e-01 1.P10 HG2 = 1.632(D), Expected = 1.93, Std = 0.3600, ChiSquare = 4.0780e-01 1.P10 HG3 = 2.198(D), Expected = 1.92, Std = 0.3700, ChiSquare = 4.5244e-01 1.P10 HD2 = 3.730(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.0259e-01 1.P10 HD3 = 3.785(D), Expected = 3.63, Std = 0.4000, ChiSquare = 6.9839e-01 1.S11 C = 175.807(D), Expected = 174.53, Std = 1.7300, ChiSquare = 4.6042e-01 1.S11 CA = 61.074(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.3755e-01 1.S11 CB = 63.411(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.0431e-01 1.S11 H = 9.164(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.5863e-01 1.S11 HA = 4.859(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.1701e-01 1.S11 HB2 = 4.061(D), Expected = 3.88, Std = 0.2900, ChiSquare = 5.3254e-01 1.S11 HB3 = 4.061(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.3781e-01 1.S11 N = 115.768(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.9286e-01 1.S12 C = 172.016(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.4617e-01 1.S12 CA = 57.541(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.2741e-01 1.S12 CB = 65.363(D), Expected = 63.80, Std = 1.5700, ChiSquare = 3.1947e-01 1.S12 H = 7.777(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.0800e-01 1.S12 HA = 5.303(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.5156e-02 1.S12 HB2 = 3.905(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.3130e-01 1.S12 HB3 = 3.905(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.1011e-01 1.S12 N = 115.659(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.7109e-01 1.L13 C = 174.243(D), Expected = 176.97, Std = 2.0900, ChiSquare = 1.9197e-01 1.L13 CA = 55.476(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.3725e-01 1.L13 CB = 46.728(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.9129e-02 1.L13 CG = 27.600(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.0669e-01 1.L13 CD1 = 25.682(D), Expected = 24.73, Std = 1.7100, ChiSquare = 5.7772e-01 1.L13 CD2 = 25.975(D), Expected = 24.10, Std = 1.7800, ChiSquare = 2.9217e-01 1.L13 H = 8.702(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.5837e-01 1.L13 HA = 4.649(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.8393e-01 1.L13 HB2 = 1.628(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.9531e-01 1.L13 HB3 = 1.521(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.9173e-01 1.L13 HG = 1.551(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.7341e-01 1.L13 HD11 = 0.952(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0026e-01 1.L13 HD12 = 0.952(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0026e-01 1.L13 HD13 = 0.952(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0026e-01 1.L13 HD21 = 0.919(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.7013e-01 1.L13 HD22 = 0.919(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.7013e-01 1.L13 HD23 = 0.919(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.7013e-01 1.L13 N = 124.521(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.3241e-01 1.S14 C = 173.472(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.4083e-01 1.S14 CA = 56.434(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.1367e-01 1.S14 CB = 64.318(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.4145e-01 1.S14 H = 8.517(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.1427e-01 1.S14 HA = 5.401(D), Expected = 4.51, Std = 0.4300, ChiSquare = 3.8257e-02 1.S14 HB2 = 3.647(D), Expected = 3.88, Std = 0.2900, ChiSquare = 4.2172e-01 1.S14 HB3 = 3.647(D), Expected = 3.87, Std = 0.3100, ChiSquare = 4.7192e-01 1.S14 N = 119.919(D), Expected = 116.30, Std = 3.9500, ChiSquare = 3.5956e-01 1.A15 C = 175.112(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.1757e-01 1.A15 CA = 51.120(D), Expected = 53.16, Std = 2.0600, ChiSquare = 3.2203e-01 1.A15 CB = 23.142(D), Expected = 18.90, Std = 1.8500, ChiSquare = 2.1850e-02 1.A15 H = 8.592(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.1354e-01 1.A15 HA = 4.728(D), Expected = 4.26, Std = 0.4200, ChiSquare = 2.6516e-01 1.A15 HB1 = 1.345(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.8866e-01 1.A15 HB2 = 1.345(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.8866e-01 1.A15 HB3 = 1.345(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.8866e-01 1.A15 N = 128.057(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.9203e-01 1.S16 C = 173.754(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.5375e-01 1.S16 CA = 57.975(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.7897e-01 1.S16 CB = 64.685(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.7296e-01 1.S16 H = 8.635(D), Expected = 8.29, Std = 0.6200, ChiSquare = 5.7790e-01 1.S16 HA = 4.871(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.0117e-01 1.S16 HB2 = 3.865(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.5875e-01 1.S16 HB3 = 3.633(D), Expected = 3.87, Std = 0.3100, ChiSquare = 4.4456e-01 1.S16 N = 116.893(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.8066e-01 1.V17 C = 178.065(D), Expected = 175.69, Std = 2.0300, ChiSquare = 2.4202e-01 1.V17 CA = 65.386(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.3911e-01 1.V17 CB = 31.533(D), Expected = 32.66, Std = 1.9100, ChiSquare = 5.5516e-01 1.V17 CG1 = 23.419(D), Expected = 21.38, Std = 1.5300, ChiSquare = 1.8264e-01 1.V17 CG2 = 21.139(D), Expected = 21.31, Std = 1.7600, ChiSquare = 9.2260e-01 1.V17 H = 8.570(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.9331e-01 1.V17 HA = 3.479(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.3219e-01 1.V17 HB = 1.903(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.9206e-01 1.V17 HG11 = 0.980(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.0410e-01 1.V17 HG12 = 0.980(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.0410e-01 1.V17 HG13 = 0.980(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.0410e-01 1.V17 HG21 = 1.014(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.2577e-01 1.V17 HG22 = 1.014(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.2577e-01 1.V17 HG23 = 1.014(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.2577e-01 1.V17 N = 123.112(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.7319e-01 1.G18 C = 174.843(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.7893e-01 1.G18 CA = 44.654(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.3403e-01 1.G18 H = 10.019(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.3273e-02 1.G18 HA2 = 4.324(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.4979e-01 1.G18 HA3 = 3.718(D), Expected = 3.93, Std = 0.4000, ChiSquare = 5.9611e-01 1.G18 N = 118.071(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.7128e-02 1.D19 C = 175.270(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.1953e-01 1.D19 CA = 55.159(D), Expected = 54.52, Std = 2.1000, ChiSquare = 7.6091e-01 1.D19 CB = 41.735(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.3542e-01 1.D19 H = 8.066(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.4325e-01 1.D19 HA = 4.568(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.9223e-01 1.D19 HB2 = 2.861(D), Expected = 2.74, Std = 0.2900, ChiSquare = 6.7650e-01 1.D19 HB3 = 2.536(D), Expected = 2.70, Std = 0.2900, ChiSquare = 5.7172e-01 1.D19 N = 122.250(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.1742e-01 1.R20 C = 176.839(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.7164e-01 1.R20 CA = 55.084(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.3877e-01 1.R20 CB = 31.374(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.8666e-01 1.R20 CG = 27.978(D), Expected = 27.31, Std = 1.6500, ChiSquare = 6.8559e-01 1.R20 CD = 43.647(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.1900e-01 1.R20 H = 8.232(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.8936e-01 1.R20 HA = 4.856(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.8292e-01 1.R20 HB2 = 1.729(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.2754e-01 1.R20 HB3 = 1.645(D), Expected = 1.78, Std = 0.2800, ChiSquare = 6.2970e-01 1.R20 HG2 = 1.234(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.0002e-01 1.R20 HG3 = 1.447(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.2230e-01 1.R20 HD2 = 3.075(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.1100e-01 1.R20 HD3 = 3.075(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.0259e-01 1.R20 N = 120.872(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.4644e-01 1.V21 C = 173.864(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.6838e-01 1.V21 CA = 60.749(D), Expected = 62.48, Std = 3.0400, ChiSquare = 5.6908e-01 1.V21 CB = 35.796(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.0061e-01 1.V21 CG1 = 21.076(D), Expected = 21.38, Std = 1.5300, ChiSquare = 8.4250e-01 1.V21 CG2 = 21.622(D), Expected = 21.31, Std = 1.7600, ChiSquare = 8.5929e-01 1.V21 H = 8.631(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.3103e-01 1.V21 HA = 4.438(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.2575e-01 1.V21 HB = 1.777(D), Expected = 1.99, Std = 0.3300, ChiSquare = 5.1863e-01 1.V21 HG11 = 0.784(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V21 HG12 = 0.784(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V21 HG13 = 0.784(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V21 HG21 = 0.769(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.3340e-01 1.V21 HG22 = 0.769(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.3340e-01 1.V21 HG23 = 0.769(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.3340e-01 1.V21 N = 125.438(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.7308e-01 1.T22 C = 173.102(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.0528e-01 1.T22 CA = 61.665(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.5848e-01 1.T22 CB = 71.837(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.9623e-01 1.T22 CG2 = 21.995(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.8969e-01 1.T22 H = 8.143(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.3770e-01 1.T22 HA = 5.149(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.8090e-01 1.T22 HB = 3.726(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.3014e-01 1.T22 HG21 = 1.033(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5014e-01 1.T22 HG22 = 1.033(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5014e-01 1.T22 HG23 = 1.033(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5014e-01 1.T22 N = 119.745(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.2314e-01 1.I23 C = 174.448(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.8169e-01 1.I23 CA = 60.865(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.9425e-01 1.I23 CB = 42.095(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.2604e-02 1.I23 CG1 = 28.181(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.1896e-01 1.I23 CG2 = 18.756(D), Expected = 17.36, Std = 1.6000, ChiSquare = 3.8294e-01 1.I23 CD1 = 13.705(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.7725e-01 1.I23 H = 9.453(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.2903e-02 1.I23 HA = 4.603(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.7175e-01 1.I23 HB = 1.695(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.3483e-01 1.I23 HG12 = 1.517(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.8747e-01 1.I23 HG13 = 1.001(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.5017e-01 1.I23 HG21 = 1.233(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3541e-01 1.I23 HG22 = 1.233(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3541e-01 1.I23 HG23 = 1.233(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3541e-01 1.I23 HD11 = 0.613(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7182e-01 1.I23 HD12 = 0.613(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7182e-01 1.I23 HD13 = 0.613(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7182e-01 1.I23 N = 127.194(D), Expected = 121.60, Std = 4.7200, ChiSquare = 2.3595e-01 1.T24 C = 175.064(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.9658e-01 1.T24 CA = 60.886(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.4214e-01 1.T24 CB = 72.285(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.1974e-01 1.T24 CG2 = 21.631(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.9071e-01 1.T24 H = 9.150(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.5580e-01 1.T24 HA = 5.703(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.4445e-02 1.T24 HB = 4.322(D), Expected = 4.17, Std = 0.3700, ChiSquare = 6.8121e-01 1.T24 HG21 = 1.231(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.9983e-01 1.T24 HG22 = 1.231(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.9983e-01 1.T24 HG23 = 1.231(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.9983e-01 1.T24 N = 116.658(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.4954e-01 1.C25 C = 172.253(D), Expected = 174.78, Std = 1.9900, ChiSquare = 2.0414e-01 1.C25 CA = 56.310(D), Expected = 57.43, Std = 3.4100, ChiSquare = 7.4257e-01 1.C25 CB = 49.592(D), Expected = 34.15, Std = 6.7700, ChiSquare = 2.2552e-02 1.C25 H = 9.301(D), Expected = 8.42, Std = 0.6600, ChiSquare = 1.8193e-01 1.C25 HA = 5.396(D), Expected = 4.73, Std = 0.5700, ChiSquare = 2.4264e-01 1.C25 HB2 = 3.051(D), Expected = 2.95, Std = 0.4300, ChiSquare = 8.1430e-01 1.C25 HB3 = 2.740(D), Expected = 2.98, Std = 0.4500, ChiSquare = 5.9380e-01 1.C25 N = 121.068(D), Expected = 119.95, Std = 4.7900, ChiSquare = 8.1545e-01 1.Q26 C = 175.023(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.8552e-01 1.Q26 CA = 53.907(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.1541e-01 1.Q26 CB = 33.152(D), Expected = 29.10, Std = 1.9700, ChiSquare = 3.9700e-02 1.Q26 CG = 34.869(D), Expected = 33.72, Std = 1.1000, ChiSquare = 2.9623e-01 1.Q26 H = 9.033(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.8976e-01 1.Q26 HA = 5.870(S), Expected = 4.28, Std = 0.4400, ChiSquare = 3.0193e-04 1.Q26 HB2 = 2.112(D), Expected = 2.05, Std = 0.2800, ChiSquare = 8.2476e-01 1.Q26 HB3 = 1.974(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.1997e-01 1.Q26 HG2 = 2.470(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.0499e-01 1.Q26 HG3 = 2.335(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.5875e-01 1.Q26 HE21 = 8.102(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.2756e-02 1.Q26 HE22 = 6.705(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.5633e-01 1.Q26 N = 123.993(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.0977e-01 1.Q26 NE2 = 113.512(D), Expected = 111.81, Std = 2.2000, ChiSquare = 4.3915e-01 1.A27 C = 178.588(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.1775e-01 1.A27 CA = 50.672(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.2714e-01 1.A27 CB = 24.050(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.3729e-03 1.A27 H = 9.452(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.6918e-02 1.A27 HA = 5.500(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.1533e-03 1.A27 HB1 = 1.577(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.3070e-01 1.A27 HB2 = 1.577(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.3070e-01 1.A27 HB3 = 1.577(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.3070e-01 1.A27 N = 129.626(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.3872e-02 1.S28 C = 173.469(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.3968e-01 1.S28 CA = 60.644(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.2793e-01 1.S28 CB = 63.174(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.9009e-01 1.S28 H = 8.167(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.4274e-01 1.S28 HA = 4.175(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.3594e-01 1.S28 HB2 = 4.320(D), Expected = 3.88, Std = 0.2900, ChiSquare = 1.2921e-01 1.S28 HB3 = 4.014(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.4228e-01 1.S28 N = 113.920(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.4682e-01 1.Q29 C = 172.253(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.4797e-02 1.Q29 CA = 53.810(D), Expected = 56.62, Std = 2.1900, ChiSquare = 1.9946e-01 1.Q29 CB = 32.937(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.1449e-02 1.Q29 CG = 33.149(D), Expected = 33.72, Std = 1.1000, ChiSquare = 6.0370e-01 1.Q29 H = 7.408(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.9030e-01 1.Q29 HA = 4.472(D), Expected = 4.28, Std = 0.4400, ChiSquare = 6.6257e-01 1.Q29 HB2 = 2.135(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.6145e-01 1.Q29 HB3 = 2.050(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.7249e-01 1.Q29 HG2 = 1.840(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.7890e-02 1.Q29 HG3 = 2.047(D), Expected = 2.32, Std = 0.2900, ChiSquare = 3.4651e-01 1.Q29 HE21 = 7.916(D), Expected = 7.17, Std = 0.4600, ChiSquare = 1.0486e-01 1.Q29 HE22 = 6.813(D), Expected = 7.07, Std = 0.4900, ChiSquare = 5.9994e-01 1.Q29 N = 116.557(D), Expected = 119.92, Std = 4.0100, ChiSquare = 4.0166e-01 1.Q29 NE2 = 114.375(D), Expected = 111.81, Std = 2.2000, ChiSquare = 2.4365e-01 1.D30 C = 177.339(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.9968e-01 1.D30 CA = 55.599(D), Expected = 54.52, Std = 2.1000, ChiSquare = 6.0739e-01 1.D30 CB = 41.714(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.4373e-01 1.D30 H = 8.086(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.6860e-01 1.D30 HA = 4.010(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.2931e-02 1.D30 HB2 = 2.794(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.5228e-01 1.D30 HB3 = 2.475(D), Expected = 2.70, Std = 0.2900, ChiSquare = 4.3783e-01 1.D30 N = 117.814(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.8750e-01 1.I31 C = 175.112(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.1655e-01 1.I31 CA = 60.914(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.0788e-01 1.I31 CB = 39.192(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.6966e-01 1.I31 CG1 = 26.771(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.0478e-01 1.I31 CG2 = 18.124(D), Expected = 17.36, Std = 1.6000, ChiSquare = 6.3301e-01 1.I31 CD1 = 16.599(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.4992e-02 1.I31 H = 8.792(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.5368e-01 1.I31 HA = 4.633(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.3940e-01 1.I31 HB = 2.289(D), Expected = 1.80, Std = 0.3100, ChiSquare = 1.1470e-01 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 = 0.894(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.4583e-01 1.I31 HG22 = 0.894(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.4583e-01 1.I31 HG23 = 0.894(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.4583e-01 1.I31 HD11 = 0.442(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.8979e-01 1.I31 HD12 = 0.442(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.8979e-01 1.I31 HD13 = 0.442(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.8979e-01 1.I31 N = 123.944(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.1946e-01 1.S32 C = 173.469(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.3968e-01 1.S32 CA = 59.204(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.6490e-01 1.S32 CB = 61.479(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.3932e-01 1.S32 H = 8.972(D), Expected = 8.29, Std = 0.6200, ChiSquare = 2.7133e-01 1.S32 HA = 3.868(D), Expected = 4.51, Std = 0.4300, ChiSquare = 1.3543e-01 1.S32 HB2 = 3.731(D), Expected = 3.88, Std = 0.2900, ChiSquare = 6.0740e-01 1.S32 HB3 = 3.731(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.5387e-01 1.S32 N = 115.964(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.3221e-01 1.N33 C = 175.364(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.0772e-01 1.N33 CA = 51.482(D), Expected = 53.43, Std = 1.9400, ChiSquare = 3.1532e-01 1.N33 CB = 37.775(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.1905e-01 1.N33 H = 7.498(D), Expected = 8.37, Std = 0.6500, ChiSquare = 1.7975e-01 1.N33 HA = 5.028(D), Expected = 4.70, Std = 0.3900, ChiSquare = 4.0033e-01 1.N33 HB2 = 2.987(D), Expected = 2.80, Std = 0.3400, ChiSquare = 5.8232e-01 1.N33 HB3 = 2.621(D), Expected = 2.78, Std = 0.3400, ChiSquare = 6.4004e-01 1.N33 HD21 = 7.165(D), Expected = 7.27, Std = 0.5200, ChiSquare = 8.3998e-01 1.N33 HD22 = 6.646(D), Expected = 7.20, Std = 0.5200, ChiSquare = 2.8670e-01 1.N33 N = 120.034(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.3794e-01 1.N33 ND2 = 110.100(D), Expected = 112.83, Std = 2.6000, ChiSquare = 2.9372e-01 1.Y34 C = 173.327(D), Expected = 175.39, Std = 1.8900, ChiSquare = 2.7504e-01 1.Y34 CA = 56.056(D), Expected = 58.02, Std = 2.6400, ChiSquare = 4.5691e-01 1.Y34 CB = 35.039(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.4605e-02 1.Y34 CD1 = 133.344(D), Expected = 132.54, Std = 1.3500, ChiSquare = 5.5147e-01 1.Y34 CE1 = 118.457(D), Expected = 117.81, Std = 2.0900, ChiSquare = 7.5689e-01 1.Y34 H = 7.969(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.9288e-01 1.Y34 HA = 4.137(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.7867e-01 1.Y34 HB2 = 2.619(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.3158e-01 1.Y34 HB3 = 1.516(S), Expected = 2.91, Std = 0.3700, ChiSquare = 1.6485e-04 1.Y34 HD1 = 7.094(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.3038e-01 1.Y34 HD2 = 7.094(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.3076e-01 1.Y34 HE1 = 6.873(D), Expected = 6.64, Std = 0.5800, ChiSquare = 6.8789e-01 1.Y34 HE2 = 6.873(D), Expected = 6.63, Std = 0.6100, ChiSquare = 6.9036e-01 1.Y34 N = 121.139(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.4068e-01 1.L35 C = 175.189(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.9413e-01 1.L35 CA = 53.132(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.5455e-01 1.L35 CB = 46.134(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.3006e-02 1.L35 CG = 25.432(D), Expected = 26.77, Std = 1.2500, ChiSquare = 2.8444e-01 1.L35 CD1 = 25.084(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.3600e-01 1.L35 CD2 = 25.059(D), Expected = 24.10, Std = 1.7800, ChiSquare = 5.9005e-01 1.L35 H = 7.666(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.9404e-01 1.L35 HA = 4.675(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5006e-01 1.L35 HB2 = 0.671(D), Expected = 1.63, Std = 0.3400, ChiSquare = 4.7936e-03 1.L35 HB3 = 0.156(S), Expected = 1.57, Std = 0.3600, ChiSquare = 8.5734e-05 1.L35 HG = 0.479(D), Expected = 1.54, Std = 0.3300, ChiSquare = 1.3038e-03 1.L35 HD11 = -0.093(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3920e-03 1.L35 HD12 = -0.093(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3920e-03 1.L35 HD13 = -0.093(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3920e-03 1.L35 HD21 = -0.158(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0433e-03 1.L35 HD22 = -0.158(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0433e-03 1.L35 HD23 = -0.158(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0433e-03 1.L35 N = 123.993(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.2089e-01 1.N36 C = 175.538(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.2994e-01 1.N36 CA = 50.896(D), Expected = 53.43, Std = 1.9400, ChiSquare = 1.9149e-01 1.N36 CB = 43.552(D), Expected = 38.66, Std = 1.7800, ChiSquare = 5.9903e-03 1.N36 H = 8.862(D), Expected = 8.37, Std = 0.6500, ChiSquare = 4.4910e-01 1.N36 HA = 5.824(D), Expected = 4.70, Std = 0.3900, ChiSquare = 3.9510e-03 1.N36 HB2 = 2.470(D), Expected = 2.80, Std = 0.3400, ChiSquare = 3.3175e-01 1.N36 HB3 = 2.210(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.3646e-02 1.N36 HD21 = 6.639(D), Expected = 7.27, Std = 0.5200, ChiSquare = 2.2495e-01 1.N36 HD22 = 5.337(S), Expected = 7.20, Std = 0.5200, ChiSquare = 3.4007e-04 1.N36 N = 124.642(D), Expected = 119.13, Std = 4.4200, ChiSquare = 2.1238e-01 1.N36 ND2 = 107.305(D), Expected = 112.83, Std = 2.6000, ChiSquare = 3.3587e-02 1.N36 SRO Rule Break>> HD22 > HA : 0.996558505408063 1.W37 C = 175.775(D), Expected = 176.10, Std = 1.8900, ChiSquare = 8.6347e-01 1.W37 CA = 56.639(D), Expected = 57.71, Std = 2.6500, ChiSquare = 6.8610e-01 1.W37 CB = 32.756(D), Expected = 30.16, Std = 2.1900, ChiSquare = 2.3586e-01 1.W37 CD1 = 125.576(D), Expected = 126.16, Std = 1.7600, ChiSquare = 7.4003e-01 1.W37 CE3 = 119.879(D), Expected = 120.38, Std = 1.5000, ChiSquare = 7.3838e-01 1.W37 CZ2 = 114.150(D), Expected = 114.19, Std = 1.0900, ChiSquare = 9.7073e-01 1.W37 CZ3 = 121.372(D), Expected = 121.57, Std = 1.7600, ChiSquare = 9.1043e-01 1.W37 CH2 = 126.341(D), Expected = 123.75, Std = 1.3400, ChiSquare = 5.3165e-02 1.W37 H = 8.982(D), Expected = 8.35, Std = 0.8400, ChiSquare = 4.5182e-01 1.W37 HA = 5.342(D), Expected = 4.74, Std = 0.5500, ChiSquare = 2.7372e-01 1.W37 HB2 = 2.767(D), Expected = 3.22, Std = 0.3600, ChiSquare = 2.0827e-01 1.W37 HB3 = 2.614(D), Expected = 3.18, Std = 0.3600, ChiSquare = 1.1590e-01 1.W37 HD1 = 6.660(D), Expected = 7.16, Std = 0.3400, ChiSquare = 1.4140e-01 1.W37 HE1 = 11.483(D), Expected = 10.13, Std = 0.5300, ChiSquare = 1.0685e-02 1.W37 HE3 = 6.857(D), Expected = 7.17, Std = 1.0300, ChiSquare = 7.6122e-01 1.W37 HZ2 = 7.007(D), Expected = 7.14, Std = 0.8900, ChiSquare = 8.8121e-01 1.W37 HZ3 = 6.664(D), Expected = 6.68, Std = 1.0200, ChiSquare = 9.8748e-01 1.W37 HH2 = 6.776(D), Expected = 6.82, Std = 0.9400, ChiSquare = 9.6267e-01 1.W37 N = 117.297(D), Expected = 121.87, Std = 4.5800, ChiSquare = 3.1805e-01 1.W37 NE1 = 134.458(D), Expected = 129.48, Std = 2.5600, ChiSquare = 5.1831e-02 1.Y38 C = 174.654(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.9697e-01 1.Y38 CA = 57.014(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.0316e-01 1.Y38 CB = 43.873(D), Expected = 39.16, Std = 2.2300, ChiSquare = 3.4562e-02 1.Y38 CD1 = 132.567(D), Expected = 132.54, Std = 1.3500, ChiSquare = 9.8404e-01 1.Y38 CE1 = 118.962(D), Expected = 117.81, Std = 2.0900, ChiSquare = 5.8150e-01 1.Y38 H = 9.428(D), Expected = 8.37, Std = 0.7500, ChiSquare = 1.5834e-01 1.Y38 HA = 5.340(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.0485e-01 1.Y38 HB2 = 2.702(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.7401e-01 1.Y38 HB3 = 2.616(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.2685e-01 1.Y38 HD1 = 6.654(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.3966e-01 1.Y38 HD2 = 6.654(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.6193e-01 1.Y38 HE1 = 6.825(D), Expected = 6.64, Std = 0.5800, ChiSquare = 7.4975e-01 1.Y38 HE2 = 6.825(D), Expected = 6.63, Std = 0.6100, ChiSquare = 7.4922e-01 1.Y38 N = 119.638(D), Expected = 120.79, Std = 4.6900, ChiSquare = 8.0597e-01 1.Q39 C = 174.186(D), Expected = 176.39, Std = 1.9600, ChiSquare = 2.6081e-01 1.Q39 CA = 54.275(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.8427e-01 1.Q39 CB = 34.899(D), Expected = 29.10, Std = 1.9700, ChiSquare = 3.2436e-03 1.Q39 CG = 36.098(D), Expected = 33.72, Std = 1.1000, ChiSquare = 3.0632e-02 1.Q39 H = 9.266(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.1585e-02 1.Q39 HA = 4.273(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.8731e-01 1.Q39 HB2 = 1.824(D), Expected = 2.05, Std = 0.2800, ChiSquare = 4.1958e-01 1.Q39 HB3 = 2.126(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.6681e-01 1.Q39 HG2 = 1.470(D), Expected = 2.32, Std = 0.2900, ChiSquare = 3.3784e-03 1.Q39 HG3 = 1.470(D), Expected = 2.32, Std = 0.2900, ChiSquare = 3.3784e-03 1.Q39 HE21 = 8.009(D), Expected = 7.17, Std = 0.4600, ChiSquare = 6.8165e-02 1.Q39 HE22 = 7.783(D), Expected = 7.07, Std = 0.4900, ChiSquare = 1.4564e-01 1.Q39 N = 120.447(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.9544e-01 1.Q39 NE2 = 112.960(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.0116e-01 1.Q40 C = 174.855(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.3353e-01 1.Q40 CA = 55.500(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.0906e-01 1.Q40 CB = 30.913(D), Expected = 29.10, Std = 1.9700, ChiSquare = 3.5741e-01 1.Q40 CG = 33.898(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.7145e-01 1.Q40 H = 9.465(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.4636e-02 1.Q40 HA = 4.824(D), Expected = 4.28, Std = 0.4400, ChiSquare = 2.1632e-01 1.Q40 HB2 = 2.216(D), Expected = 2.05, Std = 0.2800, ChiSquare = 5.5328e-01 1.Q40 HB3 = 1.582(D), Expected = 2.04, Std = 0.2900, ChiSquare = 1.1426e-01 1.Q40 HG2 = 2.212(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.0958e-01 1.Q40 HG3 = 2.052(D), Expected = 2.32, Std = 0.2900, ChiSquare = 3.5541e-01 1.Q40 HE21 = 7.598(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.5215e-01 1.Q40 HE22 = 6.690(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.3804e-01 1.Q40 N = 129.689(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.4844e-02 1.Q40 NE2 = 111.606(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.2612e-01 1.K41 C = 173.518(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.5125e-01 1.K41 CA = 55.139(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.4965e-01 1.K41 CB = 32.480(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.5231e-01 1.K41 CG = 26.977(D), Expected = 24.91, Std = 1.3100, ChiSquare = 1.1460e-01 1.K41 CD = 29.890(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.2455e-01 1.K41 CE = 42.353(D), Expected = 41.78, Std = 0.9800, ChiSquare = 5.5875e-01 1.K41 H = 8.988(D), Expected = 8.22, Std = 0.6400, ChiSquare = 2.3014e-01 1.K41 HA = 4.638(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.2629e-01 1.K41 HB2 = 1.470(D), Expected = 1.79, Std = 0.2500, ChiSquare = 2.0054e-01 1.K41 HB3 = 1.938(D), Expected = 1.78, Std = 0.2600, ChiSquare = 5.4339e-01 1.K41 HG2 = 1.371(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.7341e-01 1.K41 HG3 = 1.496(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.6394e-01 1.K41 HD2 = 1.772(D), Expected = 1.61, Std = 0.2500, ChiSquare = 5.1699e-01 1.K41 HD3 = 1.689(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5200e-01 1.K41 HE2 = 2.889(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.3757e-01 1.K41 HE3 = 3.089(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.2661e-01 1.K41 N = 131.568(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.1330e-02 1.P42 C = 178.426(D), Expected = 176.70, Std = 1.6900, ChiSquare = 3.0711e-01 1.P42 CA = 64.400(D), Expected = 63.30, Std = 1.6400, ChiSquare = 5.0239e-01 1.P42 CB = 31.911(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.4771e-01 1.P42 CG = 28.201(D), Expected = 27.14, Std = 1.1800, ChiSquare = 3.6857e-01 1.P42 CD = 50.730(D), Expected = 50.28, Std = 1.0400, ChiSquare = 6.6524e-01 1.P42 HA = 4.305(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.7054e-01 1.P42 HB2 = 2.280(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.5536e-01 1.P42 HB3 = 1.907(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.1387e-01 1.P42 HG2 = 2.147(D), Expected = 1.93, Std = 0.3600, ChiSquare = 5.4666e-01 1.P42 HG3 = 2.005(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.1830e-01 1.P42 HD2 = 3.881(D), Expected = 3.64, Std = 0.3600, ChiSquare = 5.0321e-01 1.P42 HD3 = 3.637(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.8604e-01 1.G43 C = 173.880(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.3427e-01 1.G43 CA = 46.062(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.0621e-01 1.G43 H = 8.835(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.0355e-01 1.G43 HA2 = 4.086(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.3386e-01 1.G43 HA3 = 3.761(D), Expected = 3.93, Std = 0.4000, ChiSquare = 6.7266e-01 1.G43 N = 112.825(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.9683e-01 1.K44 C = 175.649(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.9239e-01 1.K44 CA = 53.545(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.4307e-01 1.K44 CB = 35.571(D), Expected = 32.83, Std = 1.8800, ChiSquare = 1.4485e-01 1.K44 CG = 24.681(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.6123e-01 1.K44 CD = 28.571(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.8048e-01 1.K44 CE = 42.539(D), Expected = 41.78, Std = 0.9800, ChiSquare = 4.3864e-01 1.K44 H = 7.838(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.5059e-01 1.K44 HA = 4.810(D), Expected = 4.28, Std = 0.4500, ChiSquare = 2.3889e-01 1.K44 HB2 = 1.796(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.8085e-01 1.K44 HB3 = 1.906(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.2795e-01 1.K44 HG2 = 1.347(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.0272e-01 1.K44 HG3 = 1.277(D), Expected = 1.37, Std = 0.2900, ChiSquare = 7.4845e-01 1.K44 HD2 = 1.694(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.3687e-01 1.K44 HD3 = 1.607(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.9043e-01 1.K44 HE2 = 3.033(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.0655e-01 1.K44 HE3 = 2.973(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.2977e-01 1.K44 N = 119.308(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.5227e-01 1.A45 C = 176.276(D), Expected = 177.80, Std = 2.1800, ChiSquare = 4.8450e-01 1.A45 CA = 50.837(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.5946e-01 1.A45 CB = 17.620(D), Expected = 18.90, Std = 1.8500, ChiSquare = 4.8901e-01 1.A45 H = 8.321(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4018e-01 1.A45 HA = 4.313(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.9958e-01 1.A45 HB1 = 1.272(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.6574e-01 1.A45 HB2 = 1.272(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.6574e-01 1.A45 HB3 = 1.272(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.6574e-01 1.A45 N = 123.689(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.0127e-01 1.P46 C = 175.570(D), Expected = 176.70, Std = 1.6900, ChiSquare = 5.0373e-01 1.P46 CA = 63.443(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.3052e-01 1.P46 CB = 32.169(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.1567e-01 1.P46 CG = 27.948(D), Expected = 27.14, Std = 1.1800, ChiSquare = 4.9350e-01 1.P46 CD = 49.960(D), Expected = 50.28, Std = 1.0400, ChiSquare = 7.5832e-01 1.P46 HA = 4.392(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.6012e-01 1.P46 HB2 = 1.570(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.1841e-01 1.P46 HB3 = 1.889(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.7974e-01 1.P46 HG2 = 1.643(D), Expected = 1.93, Std = 0.3600, ChiSquare = 4.2532e-01 1.P46 HG3 = 1.486(D), Expected = 1.92, Std = 0.3700, ChiSquare = 2.4081e-01 1.P46 HD2 = 3.360(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.3670e-01 1.P46 HD3 = 3.097(D), Expected = 3.63, Std = 0.4000, ChiSquare = 1.8270e-01 1.K47 C = 175.534(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.5148e-01 1.K47 CA = 54.522(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.0291e-01 1.K47 CB = 35.964(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.5510e-02 1.K47 CG = 25.076(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.9916e-01 1.K47 CD = 29.255(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.3256e-01 1.K47 CE = 42.498(D), Expected = 41.78, Std = 0.9800, ChiSquare = 4.6377e-01 1.K47 H = 8.868(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.1130e-01 1.K47 HA = 4.687(D), Expected = 4.28, Std = 0.4500, ChiSquare = 3.6576e-01 1.K47 HB2 = 1.906(D), Expected = 1.79, Std = 0.2500, ChiSquare = 6.4265e-01 1.K47 HB3 = 1.815(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.9292e-01 1.K47 HG2 = 1.430(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.5308e-01 1.K47 HG3 = 1.242(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.5894e-01 1.K47 HD2 = 1.640(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.0448e-01 1.K47 HD3 = 1.640(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.0448e-01 1.K47 HE2 = 2.814(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.6191e-01 1.K47 HE3 = 2.814(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.6191e-01 1.K47 N = 123.588(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.5469e-01 1.L48 C = 175.191(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.9466e-01 1.L48 CA = 56.509(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.9751e-01 1.L48 CB = 42.679(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.6806e-01 1.L48 CG = 27.476(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.7221e-01 1.L48 CD1 = 26.329(D), Expected = 24.73, Std = 1.7100, ChiSquare = 3.4974e-01 1.L48 CD2 = 23.101(D), Expected = 24.10, Std = 1.7800, ChiSquare = 5.7464e-01 1.L48 H = 8.865(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.2105e-01 1.L48 HA = 3.724(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.0477e-01 1.L48 HB2 = 1.298(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.2883e-01 1.L48 HB3 = 1.800(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.2290e-01 1.L48 HG = 1.089(D), Expected = 1.54, Std = 0.3300, ChiSquare = 1.7173e-01 1.L48 HD11 = 0.754(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5275e-01 1.L48 HD12 = 0.754(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5275e-01 1.L48 HD13 = 0.754(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5275e-01 1.L48 HD21 = 0.403(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.0231e-01 1.L48 HD22 = 0.403(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.0231e-01 1.L48 HD23 = 0.403(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.0231e-01 1.L48 N = 129.956(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.0030e-02 1.L49 C = 175.854(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.9336e-01 1.L49 CA = 55.464(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.3293e-01 1.L49 CB = 45.556(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.6730e-02 1.L49 CG = 26.667(D), Expected = 26.77, Std = 1.2500, ChiSquare = 9.3433e-01 1.L49 CD1 = 22.788(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.5609e-01 1.L49 CD2 = 27.849(D), Expected = 24.10, Std = 1.7800, ChiSquare = 3.5189e-02 1.L49 H = 8.888(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.0409e-01 1.L49 HA = 4.824(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.8357e-01 1.L49 HB2 = 1.684(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.7381e-01 1.L49 HB3 = 1.307(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.6505e-01 1.L49 HG = 1.717(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.9171e-01 1.L49 HD11 = 0.593(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1211e-01 1.L49 HD12 = 0.593(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1211e-01 1.L49 HD13 = 0.593(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1211e-01 1.L49 HD21 = 0.637(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6045e-01 1.L49 HD22 = 0.637(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6045e-01 1.L49 HD23 = 0.637(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6045e-01 1.L49 N = 124.671(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.0850e-01 1.I50 C = 173.833(D), Expected = 175.82, Std = 1.9500, ChiSquare = 3.0822e-01 1.I50 CA = 58.285(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.3450e-01 1.I50 CB = 42.874(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.9923e-02 1.I50 CG1 = 27.967(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.9132e-01 1.I50 CG2 = 17.566(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.9756e-01 1.I50 CD1 = 13.082(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.6365e-01 1.I50 H = 7.270(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.6321e-01 1.I50 HA = 5.291(D), Expected = 4.20, Std = 0.5600, ChiSquare = 5.1389e-02 1.I50 HB = 1.847(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.7949e-01 1.I50 HG12 = 1.192(D), Expected = 1.30, Std = 0.4000, ChiSquare = 7.8716e-01 1.I50 HG13 = 1.471(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.6360e-01 1.I50 HG21 = 0.772(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.2308e-01 1.I50 HG22 = 0.772(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.2308e-01 1.I50 HG23 = 0.772(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.2308e-01 1.I50 HD11 = 0.636(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.3107e-01 1.I50 HD12 = 0.636(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.3107e-01 1.I50 HD13 = 0.636(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.3107e-01 1.I50 N = 117.128(D), Expected = 121.60, Std = 4.7200, ChiSquare = 3.4341e-01 1.Y51 C = 174.559(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.6017e-01 1.Y51 CA = 54.544(D), Expected = 58.02, Std = 2.6400, ChiSquare = 1.8795e-01 1.Y51 CB = 43.192(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.0595e-02 1.Y51 CD1 = 134.164(D), Expected = 132.54, Std = 1.3500, ChiSquare = 2.2899e-01 1.Y51 CE1 = 118.444(D), Expected = 117.81, Std = 2.0900, ChiSquare = 7.6162e-01 1.Y51 H = 9.236(D), Expected = 8.37, Std = 0.7500, ChiSquare = 2.4823e-01 1.Y51 HA = 6.072(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.0024e-02 1.Y51 HB2 = 3.126(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.5937e-01 1.Y51 HB3 = 2.693(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.5755e-01 1.Y51 HD1 = 6.916(D), Expected = 6.87, Std = 0.6500, ChiSquare = 9.4358e-01 1.Y51 HD2 = 6.916(D), Expected = 6.86, Std = 0.6800, ChiSquare = 9.3437e-01 1.Y51 HE1 = 6.670(D), Expected = 6.64, Std = 0.5800, ChiSquare = 9.5875e-01 1.Y51 HE2 = 6.670(D), Expected = 6.63, Std = 0.6100, ChiSquare = 9.4772e-01 1.Y51 N = 123.218(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.0467e-01 1.D52 C = 178.697(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.9633e-01 1.D52 CA = 55.778(D), Expected = 54.52, Std = 2.1000, ChiSquare = 5.4914e-01 1.D52 CB = 39.763(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7474e-01 1.D52 H = 8.590(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.4829e-01 1.D52 HA = 5.219(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.9470e-02 1.D52 HB2 = 2.717(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.3679e-01 1.D52 HB3 = 2.982(D), Expected = 2.70, Std = 0.2900, ChiSquare = 3.3084e-01 1.D52 N = 122.683(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.4193e-01 1.A53 C = 179.944(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.2537e-01 1.A53 CA = 57.789(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.4634e-02 1.A53 CB = 19.865(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.0193e-01 1.A53 H = 9.501(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.0133e-02 1.A53 HA = 3.768(D), Expected = 4.26, Std = 0.4200, ChiSquare = 2.4143e-01 1.A53 HB1 = 1.891(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0954e-02 1.A53 HB2 = 1.891(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0954e-02 1.A53 HB3 = 1.891(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0954e-02 1.A53 N = 114.912(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.4569e-02 1.S54 C = 174.954(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.0639e-01 1.S54 CA = 58.051(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.0660e-01 1.S54 CB = 66.823(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.4170e-02 1.S54 H = 8.628(D), Expected = 8.29, Std = 0.6200, ChiSquare = 5.8564e-01 1.S54 HA = 4.746(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.8312e-01 1.S54 HB2 = 4.145(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.6083e-01 1.S54 HB3 = 3.717(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.2162e-01 1.S54 N = 111.142(D), Expected = 116.30, Std = 3.9500, ChiSquare = 1.9161e-01 1.N55 C = 172.806(D), Expected = 175.16, Std = 1.7600, ChiSquare = 1.8106e-01 1.N55 CA = 53.172(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.9420e-01 1.N55 CB = 38.964(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.6439e-01 1.N55 H = 8.460(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.8988e-01 1.N55 HA = 4.792(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.1351e-01 1.N55 HB2 = 1.621(S), Expected = 2.80, Std = 0.3400, ChiSquare = 5.2504e-04 1.N55 HB3 = 1.863(D), Expected = 2.78, Std = 0.3400, ChiSquare = 6.9955e-03 1.N55 HD21 = 6.467(D), Expected = 7.27, Std = 0.5200, ChiSquare = 1.2253e-01 1.N55 HD22 = 7.230(D), Expected = 7.20, Std = 0.5200, ChiSquare = 9.5399e-01 1.N55 N = 123.493(D), Expected = 119.13, Std = 4.4200, ChiSquare = 3.2359e-01 1.N55 ND2 = 114.647(D), Expected = 112.83, Std = 2.6000, ChiSquare = 4.8465e-01 1.L56 C = 178.568(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.4451e-01 1.L56 CA = 56.031(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.6312e-01 1.L56 CB = 43.543(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.2827e-01 1.L56 CG = 28.966(D), Expected = 26.77, Std = 1.2500, ChiSquare = 7.8952e-02 1.L56 CD1 = 24.730(D), Expected = 24.73, Std = 1.7100, ChiSquare = 1.0000e+00 1.L56 CD2 = 25.035(D), Expected = 24.10, Std = 1.7800, ChiSquare = 5.9939e-01 1.L56 H = 8.620(D), Expected = 8.22, Std = 0.6500, ChiSquare = 5.3830e-01 1.L56 HA = 4.614(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.3162e-01 1.L56 HB2 = 1.617(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.6950e-01 1.L56 HB3 = 1.763(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.9188e-01 1.L56 HG = 1.726(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.7300e-01 1.L56 HD11 = 0.986(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.2371e-01 1.L56 HD12 = 0.986(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.2371e-01 1.L56 HD13 = 0.986(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.2371e-01 1.L56 HD21 = 0.922(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.6288e-01 1.L56 HD22 = 0.922(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.6288e-01 1.L56 HD23 = 0.922(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.6288e-01 1.L56 N = 125.278(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.1776e-01 1.E57 C = 176.344(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.8122e-01 1.E57 CA = 56.787(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.7255e-01 1.E57 CB = 30.897(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.5310e-01 1.E57 CG = 36.652(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.7072e-01 1.E57 H = 8.188(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.0322e-01 1.E57 HA = 4.779(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.2744e-01 1.E57 HB2 = 1.791(D), Expected = 2.04, Std = 0.2200, ChiSquare = 2.5771e-01 1.E57 HB3 = 2.042(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.9306e-01 1.E57 HG2 = 2.522(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.1272e-01 1.E57 HG3 = 2.233(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.1387e-01 1.E57 N = 125.719(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.7091e-01 1.T58 C = 176.107(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.0247e-01 1.T58 CA = 64.838(D), Expected = 62.15, Std = 2.7200, ChiSquare = 3.2304e-01 1.T58 CB = 69.392(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.8401e-01 1.T58 CG2 = 22.145(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.1202e-01 1.T58 H = 8.861(D), Expected = 8.27, Std = 0.6200, ChiSquare = 3.4048e-01 1.T58 HA = 4.052(D), Expected = 4.48, Std = 0.5000, ChiSquare = 3.9200e-01 1.T58 HB = 4.056(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.5800e-01 1.T58 HG21 = 1.284(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5787e-01 1.T58 HG22 = 1.284(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5787e-01 1.T58 HG23 = 1.284(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.5787e-01 1.T58 N = 120.135(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.7983e-01 1.G59 C = 174.385(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.5885e-01 1.G59 CA = 45.709(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.8954e-01 1.G59 H = 9.002(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.7100e-01 1.G59 HA2 = 4.210(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.1569e-01 1.G59 HA3 = 3.725(D), Expected = 3.93, Std = 0.4000, ChiSquare = 6.0830e-01 1.G59 N = 115.341(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.0552e-01 1.V60 C = 174.499(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.5741e-01 1.V60 CA = 61.040(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.3572e-01 1.V60 CB = 33.127(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0684e-01 1.V60 CG1 = 22.327(D), Expected = 21.38, Std = 1.5300, ChiSquare = 5.3595e-01 1.V60 CG2 = 24.063(D), Expected = 21.31, Std = 1.7600, ChiSquare = 1.1777e-01 1.V60 H = 7.663(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.7718e-01 1.V60 HA = 4.314(D), Expected = 4.16, Std = 0.5700, ChiSquare = 7.8703e-01 1.V60 HB = 2.331(D), Expected = 1.99, Std = 0.3300, ChiSquare = 3.0145e-01 1.V60 HG11 = 1.217(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.6263e-01 1.V60 HG12 = 1.217(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.6263e-01 1.V60 HG13 = 1.217(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.6263e-01 1.V60 HG21 = 1.140(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8509e-01 1.V60 HG22 = 1.140(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8509e-01 1.V60 HG23 = 1.140(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8509e-01 1.V60 N = 125.031(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.1871e-01 1.P61 C = 176.689(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.9481e-01 1.P61 CA = 63.437(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.3343e-01 1.P61 CB = 33.809(D), Expected = 31.81, Std = 1.5400, ChiSquare = 1.9427e-01 1.P61 CG = 27.948(D), Expected = 27.14, Std = 1.1800, ChiSquare = 4.9350e-01 1.P61 CD = 51.872(D), Expected = 50.28, Std = 1.0400, ChiSquare = 1.2583e-01 1.P61 HA = 4.526(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.4728e-01 1.P61 HB2 = 1.841(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.9203e-01 1.P61 HB3 = 2.484(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.6579e-01 1.P61 HG2 = 2.126(D), Expected = 1.93, Std = 0.3600, ChiSquare = 5.8614e-01 1.P61 HG3 = 2.054(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.1723e-01 1.P61 HD2 = 3.766(D), Expected = 3.64, Std = 0.3600, ChiSquare = 7.2634e-01 1.P61 HD3 = 4.088(D), Expected = 3.63, Std = 0.4000, ChiSquare = 2.5221e-01 1.S62 CA = 60.392(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.9010e-01 1.S62 CB = 63.289(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.4482e-01 1.S62 H = 8.394(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.6679e-01 1.S62 HA = 4.265(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.6884e-01 1.S62 HB2 = 4.090(D), Expected = 3.88, Std = 0.2900, ChiSquare = 4.6898e-01 1.S62 HB3 = 3.955(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.8394e-01 1.S62 N = 113.945(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.5104e-01 1.R63 C = 175.317(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.8709e-01 1.R63 CA = 56.781(D), Expected = 56.95, Std = 2.4100, ChiSquare = 9.4409e-01 1.R63 CB = 29.820(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.3509e-01 1.R63 CG = 27.300(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9516e-01 1.R63 CD = 42.572(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.3123e-01 1.R63 H = 6.917(D), Expected = 8.24, Std = 0.6000, ChiSquare = 2.7454e-02 1.R63 HA = 4.265(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9093e-01 1.R63 HB2 = 1.685(D), Expected = 1.79, Std = 0.2800, ChiSquare = 7.0766e-01 1.R63 HB3 = 1.763(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.5159e-01 1.R63 HG2 = 1.236(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.0264e-01 1.R63 HG3 = 1.236(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.0264e-01 1.R63 HD2 = 3.084(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.4148e-01 1.R63 HD3 = 3.084(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.3438e-01 1.R63 N = 116.209(D), Expected = 120.61, Std = 3.9000, ChiSquare = 2.5912e-01 1.F64 C = 174.093(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.1191e-01 1.F64 CA = 56.777(D), Expected = 58.25, Std = 2.7300, ChiSquare = 5.8950e-01 1.F64 CB = 40.033(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.6755e-01 1.F64 CD1 = 132.050(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2732e-01 1.F64 CE1 = 130.794(D), Expected = 130.48, Std = 1.2900, ChiSquare = 8.0769e-01 1.F64 CZ = 130.755(D), Expected = 129.11, Std = 1.6800, ChiSquare = 3.2750e-01 1.F64 H = 7.650(D), Expected = 8.42, Std = 0.7400, ChiSquare = 2.9809e-01 1.F64 HA = 4.972(D), Expected = 4.62, Std = 0.5800, ChiSquare = 5.4392e-01 1.F64 HB2 = 3.077(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.1410e-01 1.F64 HB3 = 2.612(D), Expected = 2.97, Std = 0.3800, ChiSquare = 3.4614e-01 1.F64 HD1 = 7.220(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.0539e-01 1.F64 HD2 = 7.220(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.0119e-01 1.F64 HE1 = 7.258(D), Expected = 6.95, Std = 0.8200, ChiSquare = 7.0721e-01 1.F64 HE2 = 7.258(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.1156e-01 1.F64 HZ = 7.448(D), Expected = 6.92, Std = 0.8000, ChiSquare = 5.0925e-01 1.F64 N = 121.992(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.5543e-01 1.S65 C = 171.763(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.0973e-01 1.S65 CA = 57.728(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.9124e-01 1.S65 CB = 65.834(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.9513e-01 1.S65 H = 8.362(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.0755e-01 1.S65 HA = 4.501(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.8330e-01 1.S65 HB2 = 3.745(D), Expected = 3.88, Std = 0.2900, ChiSquare = 6.4156e-01 1.S65 HB3 = 3.699(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.8121e-01 1.S65 N = 112.000(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.7633e-01 1.G66 C = 172.773(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.1370e-01 1.G66 CA = 44.779(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.9799e-01 1.G66 H = 8.599(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.2634e-01 1.G66 HA2 = 3.874(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.4931e-01 1.G66 HA3 = 5.246(D), Expected = 3.93, Std = 0.4000, ChiSquare = 1.0019e-03 1.G66 N = 107.351(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.5084e-01 1.S67 C = 174.168(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.3425e-01 1.S67 CA = 57.728(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.9124e-01 1.S67 CB = 66.480(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.7821e-02 1.S67 H = 8.987(D), Expected = 8.29, Std = 0.6200, ChiSquare = 2.6093e-01 1.S67 HA = 4.782(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.2702e-01 1.S67 HB2 = 3.823(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.4418e-01 1.S67 HB3 = 3.717(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.2162e-01 1.S67 N = 114.240(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.0201e-01 1.G68 C = 171.880(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.6554e-01 1.G68 CA = 45.137(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9189e-01 1.G68 H = 8.397(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.3860e-01 1.G68 HA2 = 3.713(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.5352e-01 1.G68 HA3 = 4.857(D), Expected = 3.93, Std = 0.4000, ChiSquare = 2.0477e-02 1.G68 N = 111.818(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.5650e-01 1.S69 C = 174.082(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.9567e-01 1.S69 CA = 58.415(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.4172e-01 1.S69 CB = 64.898(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.8433e-01 1.S69 H = 6.995(D), Expected = 8.29, Std = 0.6200, ChiSquare = 3.6734e-02 1.S69 HA = 4.354(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.1676e-01 1.S69 HB2 = 3.703(D), Expected = 3.88, Std = 0.2900, ChiSquare = 5.4163e-01 1.S69 HB3 = 3.671(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.2092e-01 1.S69 N = 109.747(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.7118e-02 1.G70 C = 172.646(D), Expected = 174.04, Std = 1.9400, ChiSquare = 4.7241e-01 1.G70 CA = 47.034(D), Expected = 45.33, Std = 1.4200, ChiSquare = 2.3014e-01 1.G70 H = 9.182(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.5519e-01 1.G70 HA2 = 3.950(D), Expected = 3.95, Std = 0.4000, ChiSquare = 1.0000e+00 1.G70 HA3 = 4.267(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.9951e-01 1.G70 N = 113.732(D), Expected = 109.91, Std = 4.2900, ChiSquare = 3.7298e-01 1.T71 C = 174.101(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.8161e-01 1.T71 CA = 61.643(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.5213e-01 1.T71 CB = 71.349(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.1476e-01 1.T71 CG2 = 20.635(D), Expected = 21.44, Std = 1.3900, ChiSquare = 5.6250e-01 1.T71 H = 8.197(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.0627e-01 1.T71 HA = 4.749(D), Expected = 4.48, Std = 0.5000, ChiSquare = 5.9058e-01 1.T71 HB = 4.635(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.0884e-01 1.T71 HG21 = 0.934(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.1958e-01 1.T71 HG22 = 0.934(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.1958e-01 1.T71 HG23 = 0.934(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.1958e-01 1.T71 N = 112.684(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.5036e-01 1.D72 C = 173.848(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.4777e-01 1.D72 CA = 54.888(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.6089e-01 1.D72 CB = 43.313(D), Expected = 40.70, Std = 1.6700, ChiSquare = 1.1766e-01 1.D72 H = 7.169(D), Expected = 8.33, Std = 0.5700, ChiSquare = 4.1666e-02 1.D72 HA = 5.261(D), Expected = 4.61, Std = 0.3100, ChiSquare = 3.5729e-02 1.D72 HB2 = 2.508(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.2371e-01 1.D72 HB3 = 2.462(D), Expected = 2.70, Std = 0.2900, ChiSquare = 4.1182e-01 1.D72 N = 122.024(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.5801e-01 1.F73 C = 176.091(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.7782e-01 1.F73 CA = 57.733(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4980e-01 1.F73 CB = 43.123(D), Expected = 39.95, Std = 2.0400, ChiSquare = 1.1985e-01 1.F73 CD1 = 132.475(D), Expected = 131.38, Std = 1.3800, ChiSquare = 4.2750e-01 1.F73 CE1 = 130.755(D), Expected = 130.48, Std = 1.2900, ChiSquare = 8.3119e-01 1.F73 CZ = 130.496(D), Expected = 129.11, Std = 1.6800, ChiSquare = 4.0937e-01 1.F73 H = 8.835(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.7493e-01 1.F73 HA = 5.226(D), Expected = 4.62, Std = 0.5800, ChiSquare = 2.9610e-01 1.F73 HB2 = 2.898(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.0363e-01 1.F73 HB3 = 3.577(D), Expected = 2.97, Std = 0.3800, ChiSquare = 1.1018e-01 1.F73 HD1 = 7.148(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.7163e-01 1.F73 HD2 = 7.148(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.6418e-01 1.F73 HE1 = 6.857(D), Expected = 6.95, Std = 0.8200, ChiSquare = 9.0970e-01 1.F73 HE2 = 6.857(D), Expected = 6.94, Std = 0.8600, ChiSquare = 9.2311e-01 1.F73 HZ = 7.313(D), Expected = 6.92, Std = 0.8000, ChiSquare = 6.2325e-01 1.F73 N = 122.325(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.9569e-01 1.T74 C = 171.831(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.2397e-01 1.T74 CA = 61.639(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.5098e-01 1.T74 CB = 72.487(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.3992e-02 1.T74 CG2 = 22.085(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.4263e-01 1.T74 H = 9.010(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.3265e-01 1.T74 HA = 5.298(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.0184e-01 1.T74 HB = 3.856(D), Expected = 4.17, Std = 0.3700, ChiSquare = 3.9608e-01 1.T74 HG21 = 1.054(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0501e-01 1.T74 HG22 = 1.054(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0501e-01 1.T74 HG23 = 1.054(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0501e-01 1.T74 N = 116.293(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.0652e-01 1.F75 C = 173.280(D), Expected = 175.49, Std = 2.1300, ChiSquare = 2.9948e-01 1.F75 CA = 55.947(D), Expected = 58.25, Std = 2.7300, ChiSquare = 3.9890e-01 1.F75 CB = 39.619(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.7111e-01 1.F75 CD1 = 131.273(D), Expected = 131.38, Std = 1.3800, ChiSquare = 9.3820e-01 1.F75 CE1 = 129.201(D), Expected = 130.48, Std = 1.2900, ChiSquare = 3.2145e-01 1.F75 CZ = 129.082(D), Expected = 129.11, Std = 1.6800, ChiSquare = 9.8670e-01 1.F75 H = 9.055(D), Expected = 8.42, Std = 0.7400, ChiSquare = 3.9083e-01 1.F75 HA = 4.689(D), Expected = 4.62, Std = 0.5800, ChiSquare = 9.0530e-01 1.F75 HB2 = 0.159(A), Expected = 2.99, Std = 0.3700, ChiSquare = 1.9888e-14 1.F75 HB3 = 1.321(S), Expected = 2.97, Std = 0.3800, ChiSquare = 1.4282e-05 1.F75 HD1 = 6.095(D), Expected = 6.91, Std = 0.8200, ChiSquare = 3.2027e-01 1.F75 HD2 = 6.095(D), Expected = 6.89, Std = 0.8600, ChiSquare = 3.5527e-01 1.F75 HE1 = 6.326(D), Expected = 6.95, Std = 0.8200, ChiSquare = 4.4667e-01 1.F75 HE2 = 6.326(D), Expected = 6.94, Std = 0.8600, ChiSquare = 4.7526e-01 1.F75 HZ = 6.571(D), Expected = 6.92, Std = 0.8000, ChiSquare = 6.6266e-01 1.F75 N = 129.404(D), Expected = 120.69, Std = 4.1800, ChiSquare = 3.7098e-02 1.T76 C = 172.853(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.3177e-01 1.T76 CA = 60.592(D), Expected = 62.15, Std = 2.7200, ChiSquare = 5.6678e-01 1.T76 CB = 72.017(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.6204e-01 1.T76 CG2 = 20.829(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.6025e-01 1.T76 H = 8.321(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.3444e-01 1.T76 HA = 5.066(D), Expected = 4.48, Std = 0.5000, ChiSquare = 2.4120e-01 1.T76 HB = 3.417(D), Expected = 4.17, Std = 0.3700, ChiSquare = 4.1837e-02 1.T76 HG21 = 0.763(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.5623e-01 1.T76 HG22 = 0.763(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.5623e-01 1.T76 HG23 = 0.763(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.5623e-01 1.T76 N = 122.615(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.7090e-01 1.I77 C = 176.659(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.6701e-01 1.I77 CA = 60.249(D), Expected = 61.59, Std = 2.7800, ChiSquare = 6.2954e-01 1.I77 CB = 39.502(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.5911e-01 1.I77 CG1 = 26.499(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.1981e-01 1.I77 CG2 = 17.223(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.3176e-01 1.I77 CD1 = 13.686(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.8510e-01 1.I77 H = 8.394(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.5030e-01 1.I77 HA = 4.177(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.6724e-01 1.I77 HB = 1.374(D), Expected = 1.80, Std = 0.3100, ChiSquare = 1.6938e-01 1.I77 HG12 = 0.973(D), Expected = 1.30, Std = 0.4000, ChiSquare = 4.1364e-01 1.I77 HG13 = 0.484(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.8758e-02 1.I77 HG21 = 0.370(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3814e-01 1.I77 HG22 = 0.370(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3814e-01 1.I77 HG23 = 0.370(D), Expected = 0.80, Std = 0.2900, ChiSquare = 1.3814e-01 1.I77 HD11 = 0.493(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.9019e-01 1.I77 HD12 = 0.493(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.9019e-01 1.I77 HD13 = 0.493(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.9019e-01 1.I77 N = 123.894(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.2695e-01 1.S78 C = 174.093(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.0058e-01 1.S78 CA = 61.000(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.5170e-01 1.S78 CB = 62.812(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.2915e-01 1.S78 H = 9.129(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.7598e-01 1.S78 HA = 3.823(D), Expected = 4.51, Std = 0.4300, ChiSquare = 1.1012e-01 1.S78 HB2 = 3.759(D), Expected = 3.88, Std = 0.2900, ChiSquare = 6.7650e-01 1.S78 HB3 = 3.759(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.2029e-01 1.S78 N = 121.937(D), Expected = 116.30, Std = 3.9500, ChiSquare = 1.5355e-01 1.S79 C = 173.904(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.1746e-01 1.S79 CA = 56.689(D), Expected = 58.57, Std = 2.1200, ChiSquare = 3.7494e-01 1.S79 CB = 62.728(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.9473e-01 1.S79 H = 6.108(S), Expected = 8.29, Std = 0.6200, ChiSquare = 4.3260e-04 1.S79 HA = 3.908(D), Expected = 4.51, Std = 0.4300, ChiSquare = 1.6151e-01 1.S79 HB2 = 3.559(D), Expected = 3.88, Std = 0.2900, ChiSquare = 2.6834e-01 1.S79 HB3 = 3.559(D), Expected = 3.87, Std = 0.3100, ChiSquare = 3.1575e-01 1.S79 N = 113.394(D), Expected = 116.30, Std = 3.9500, ChiSquare = 4.6192e-01 1.L80 C = 176.353(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.6783e-01 1.L80 CA = 57.299(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.5557e-01 1.L80 CB = 42.706(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.5665e-01 1.L80 CG = 26.653(D), Expected = 26.77, Std = 1.2500, ChiSquare = 9.2543e-01 1.L80 CD1 = 27.300(D), Expected = 24.73, Std = 1.7100, ChiSquare = 1.3286e-01 1.L80 CD2 = 27.032(D), Expected = 24.10, Std = 1.7800, ChiSquare = 9.9519e-02 1.L80 H = 8.964(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.5237e-01 1.L80 HA = 3.912(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.8535e-01 1.L80 HB2 = 1.838(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.4069e-01 1.L80 HB3 = 1.384(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.0539e-01 1.L80 HG = 1.494(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.8914e-01 1.L80 HD11 = 0.903(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2230e-01 1.L80 HD12 = 0.903(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2230e-01 1.L80 HD13 = 0.903(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2230e-01 1.L80 HD21 = 0.610(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.9216e-01 1.L80 HD22 = 0.610(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.9216e-01 1.L80 HD23 = 0.610(D), Expected = 0.76, Std = 0.2800, ChiSquare = 5.9216e-01 1.L80 N = 128.180(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.2767e-01 1.Q81 C = 175.003(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.7916e-01 1.Q81 CA = 52.873(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.7089e-02 1.Q81 CB = 29.890(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.8841e-01 1.Q81 CG = 33.256(D), Expected = 33.72, Std = 1.1000, ChiSquare = 6.7316e-01 1.Q81 H = 9.054(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.7857e-01 1.Q81 HA = 4.884(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.6984e-01 1.Q81 HB2 = 2.442(D), Expected = 2.05, Std = 0.2800, ChiSquare = 1.6151e-01 1.Q81 HB3 = 1.566(D), Expected = 2.04, Std = 0.2900, ChiSquare = 1.0216e-01 1.Q81 HG2 = 2.509(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.1458e-01 1.Q81 HG3 = 2.199(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.7650e-01 1.Q81 HE21 = 6.884(D), Expected = 7.17, Std = 0.4600, ChiSquare = 5.3411e-01 1.Q81 HE22 = 6.814(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.0136e-01 1.Q81 N = 126.207(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.1692e-01 1.Q81 NE2 = 114.426(D), Expected = 111.81, Std = 2.2000, ChiSquare = 2.3440e-01 1.P82 C = 178.665(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.4494e-01 1.P82 CA = 66.447(D), Expected = 63.30, Std = 1.6400, ChiSquare = 5.4997e-02 1.P82 CB = 31.934(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.3582e-01 1.P82 CG = 28.384(D), Expected = 27.14, Std = 1.1800, ChiSquare = 2.9177e-01 1.P82 CD = 50.607(D), Expected = 50.28, Std = 1.0400, ChiSquare = 7.5320e-01 1.P82 HA = 4.052(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.2001e-01 1.P82 HB2 = 1.982(D), Expected = 2.05, Std = 0.3900, ChiSquare = 8.6158e-01 1.P82 HB3 = 2.396(D), Expected = 2.05, Std = 0.3900, ChiSquare = 3.7498e-01 1.P82 HG2 = 1.948(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.6012e-01 1.P82 HG3 = 2.281(D), Expected = 1.92, Std = 0.3700, ChiSquare = 3.2923e-01 1.P82 HD2 = 3.890(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.8740e-01 1.P82 HD3 = 3.660(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.4021e-01 1.E83 C = 176.296(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.6382e-01 1.E83 CA = 57.994(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.9324e-01 1.E83 CB = 28.623(D), Expected = 30.07, Std = 1.8400, ChiSquare = 4.3163e-01 1.E83 CG = 35.777(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.7737e-01 1.E83 H = 9.384(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.6993e-02 1.E83 HA = 4.342(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.4876e-01 1.E83 HB2 = 2.176(D), Expected = 2.04, Std = 0.2200, ChiSquare = 5.3646e-01 1.E83 HB3 = 2.080(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.6193e-01 1.E83 HG2 = 2.270(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4894e-01 1.E83 HG3 = 2.187(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.5807e-01 1.E83 N = 114.618(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.9500e-02 1.D84 C = 177.702(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.6542e-01 1.D84 CA = 54.587(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7455e-01 1.D84 CB = 41.449(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.5379e-01 1.D84 H = 8.372(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.4126e-01 1.D84 HA = 4.631(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.4599e-01 1.D84 HB2 = 3.102(D), Expected = 2.74, Std = 0.2900, ChiSquare = 2.1193e-01 1.D84 HB3 = 2.986(D), Expected = 2.70, Std = 0.2900, ChiSquare = 3.2403e-01 1.D84 N = 120.870(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.7341e-01 1.I85 C = 175.067(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.9938e-01 1.I85 CA = 63.576(D), Expected = 61.59, Std = 2.7800, ChiSquare = 4.7499e-01 1.I85 CB = 36.744(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.7969e-01 1.I85 CG1 = 27.814(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.4365e-01 1.I85 CG2 = 17.610(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.7584e-01 1.I85 CD1 = 12.578(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.6313e-01 1.I85 H = 7.209(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.3880e-01 1.I85 HA = 3.838(D), Expected = 4.20, Std = 0.5600, ChiSquare = 5.1800e-01 1.I85 HB = 2.052(D), Expected = 1.80, Std = 0.3100, ChiSquare = 4.1627e-01 1.I85 HG12 = 1.704(D), Expected = 1.30, Std = 0.4000, ChiSquare = 3.1250e-01 1.I85 HG13 = 1.461(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.8061e-01 1.I85 HG21 = 1.152(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.2483e-01 1.I85 HG22 = 1.152(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.2483e-01 1.I85 HG23 = 1.152(D), Expected = 0.80, Std = 0.2900, ChiSquare = 2.2483e-01 1.I85 HD11 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I85 HD12 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I85 HD13 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I85 N = 121.902(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.4898e-01 1.A86 C = 175.285(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.4864e-01 1.A86 CA = 51.953(D), Expected = 53.16, Std = 2.0600, ChiSquare = 5.5793e-01 1.A86 CB = 21.076(D), Expected = 18.90, Std = 1.8500, ChiSquare = 2.3951e-01 1.A86 H = 7.838(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.4629e-01 1.A86 HA = 4.491(D), Expected = 4.26, Std = 0.4200, ChiSquare = 5.8232e-01 1.A86 HB1 = 1.055(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.9360e-01 1.A86 HB2 = 1.055(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.9360e-01 1.A86 HB3 = 1.055(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.9360e-01 1.A86 N = 128.716(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.3815e-01 1.T87 C = 173.548(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.5892e-01 1.T87 CA = 62.040(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.6774e-01 1.T87 CB = 69.898(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.7937e-01 1.T87 CG2 = 22.300(D), Expected = 21.44, Std = 1.3900, ChiSquare = 5.3611e-01 1.T87 H = 7.971(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.2962e-01 1.T87 HA = 5.442(D), Expected = 4.48, Std = 0.5000, ChiSquare = 5.4355e-02 1.T87 HB = 3.945(D), Expected = 4.17, Std = 0.3700, ChiSquare = 5.4312e-01 1.T87 HG21 = 0.938(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.2786e-01 1.T87 HG22 = 0.938(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.2786e-01 1.T87 HG23 = 0.938(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.2786e-01 1.T87 N = 113.888(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.1974e-01 1.Y88 C = 176.707(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.8591e-01 1.Y88 CA = 57.066(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.1783e-01 1.Y88 CB = 42.212(D), Expected = 39.16, Std = 2.2300, ChiSquare = 1.7112e-01 1.Y88 CD1 = 133.603(D), Expected = 132.54, Std = 1.3500, ChiSquare = 4.3104e-01 1.Y88 CE1 = 117.800(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.9618e-01 1.Y88 H = 8.806(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.6102e-01 1.Y88 HA = 5.480(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.2905e-01 1.Y88 HB2 = 2.554(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3597e-01 1.Y88 HB3 = 2.554(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3597e-01 1.Y88 HD1 = 6.804(D), Expected = 6.87, Std = 0.6500, ChiSquare = 9.1912e-01 1.Y88 HD2 = 6.804(D), Expected = 6.86, Std = 0.6800, ChiSquare = 9.3437e-01 1.Y88 HE1 = 6.781(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.0793e-01 1.Y88 HE2 = 6.781(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.0449e-01 1.Y88 HH = 10.650(D), Expected = 9.25, Std = 1.3400, ChiSquare = 2.9613e-01 1.Y88 N = 125.229(D), Expected = 120.79, Std = 4.6900, ChiSquare = 3.4390e-01 1.H89 C = 174.128(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.1971e-01 1.H89 CA = 56.757(D), Expected = 56.37, Std = 2.4000, ChiSquare = 8.7190e-01 1.H89 CB = 36.216(D), Expected = 29.95, Std = 2.1500, ChiSquare = 3.5635e-03 1.H89 CD2 = 120.915(D), Expected = 119.84, Std = 3.3000, ChiSquare = 7.4461e-01 1.H89 CE1 = 138.653(D), Expected = 136.05, Std = 3.5800, ChiSquare = 4.6717e-01 1.H89 H = 9.033(D), Expected = 8.25, Std = 0.7400, ChiSquare = 2.9001e-01 1.H89 HA = 5.519(D), Expected = 4.62, Std = 0.5100, ChiSquare = 7.7944e-02 1.H89 HB2 = 3.163(D), Expected = 3.12, Std = 0.4300, ChiSquare = 9.2034e-01 1.H89 HB3 = 2.829(D), Expected = 3.11, Std = 0.4500, ChiSquare = 5.3234e-01 1.H89 HD2 = 6.070(D), Expected = 7.08, Std = 0.5000, ChiSquare = 4.3383e-02 1.H89 HE1 = 7.265(D), Expected = 8.08, Std = 0.5700, ChiSquare = 1.5277e-01 1.H89 N = 120.908(D), Expected = 119.44, Std = 4.5200, ChiSquare = 7.4535e-01 1.C90 C = 172.616(D), Expected = 174.78, Std = 1.9900, ChiSquare = 2.7684e-01 1.C90 CA = 52.512(D), Expected = 57.43, Std = 3.4100, ChiSquare = 1.4924e-01 1.C90 CB = 45.723(D), Expected = 34.15, Std = 6.7700, ChiSquare = 8.7367e-02 1.C90 H = 7.219(D), Expected = 8.42, Std = 0.6600, ChiSquare = 6.8805e-02 1.C90 HA = 5.326(D), Expected = 4.73, Std = 0.5700, ChiSquare = 2.9574e-01 1.C90 HB2 = 2.265(D), Expected = 2.95, Std = 0.4300, ChiSquare = 1.1115e-01 1.C90 HB3 = 1.049(S), Expected = 2.98, Std = 0.4500, ChiSquare = 1.7778e-05 1.C90 N = 110.904(D), Expected = 119.95, Std = 4.7900, ChiSquare = 5.8957e-02 1.Q91 C = 174.263(D), Expected = 176.39, Std = 1.9600, ChiSquare = 2.7783e-01 1.Q91 CA = 54.486(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.2984e-01 1.Q91 CB = 32.200(D), Expected = 29.10, Std = 1.9700, ChiSquare = 1.1558e-01 1.Q91 CG = 33.800(D), Expected = 33.72, Std = 1.1000, ChiSquare = 9.4202e-01 1.Q91 H = 8.611(D), Expected = 8.22, Std = 0.6200, ChiSquare = 5.2827e-01 1.Q91 HA = 4.842(D), Expected = 4.28, Std = 0.4400, ChiSquare = 2.0151e-01 1.Q91 HB2 = 1.677(D), Expected = 2.05, Std = 0.2800, ChiSquare = 1.8281e-01 1.Q91 HB3 = 1.086(D), Expected = 2.04, Std = 0.2900, ChiSquare = 1.0031e-03 1.Q91 HG2 = 1.803(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.4626e-02 1.Q91 HG3 = 1.254(S), Expected = 2.32, Std = 0.2900, ChiSquare = 2.3705e-04 1.Q91 N = 122.044(D), Expected = 119.92, Std = 4.0100, ChiSquare = 5.9634e-01 1.Q92 C = 175.317(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.8407e-01 1.Q92 CA = 53.118(D), Expected = 56.62, Std = 2.1900, ChiSquare = 1.0980e-01 1.Q92 CB = 29.640(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.8400e-01 1.Q92 CG = 31.628(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.7195e-02 1.Q92 H = 8.448(D), Expected = 8.22, Std = 0.6200, ChiSquare = 7.1307e-01 1.Q92 HA = 5.233(D), Expected = 4.28, Std = 0.4400, ChiSquare = 3.0318e-02 1.Q92 HB2 = 1.810(D), Expected = 2.05, Std = 0.2800, ChiSquare = 3.9137e-01 1.Q92 HB3 = 2.480(D), Expected = 2.04, Std = 0.2900, ChiSquare = 1.2921e-01 1.Q92 HG2 = 2.794(D), Expected = 2.32, Std = 0.2900, ChiSquare = 1.0216e-01 1.Q92 HG3 = 2.140(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.3480e-01 1.Q92 HE21 = 7.555(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.0262e-01 1.Q92 HE22 = 7.223(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.5485e-01 1.Q92 N = 125.845(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.3953e-01 1.Q92 NE2 = 111.321(D), Expected = 111.81, Std = 2.2000, ChiSquare = 8.2410e-01 1.Y93 C = 174.291(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.6092e-01 1.Y93 CA = 55.679(D), Expected = 58.02, Std = 2.6400, ChiSquare = 3.7522e-01 1.Y93 CB = 35.449(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.6087e-02 1.Y93 CD1 = 134.218(D), Expected = 132.54, Std = 1.3500, ChiSquare = 2.1388e-01 1.Y93 CE1 = 118.843(D), Expected = 117.81, Std = 2.0900, ChiSquare = 6.2112e-01 1.Y93 H = 7.469(D), Expected = 8.37, Std = 0.7500, ChiSquare = 2.2962e-01 1.Y93 HA = 4.189(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.3099e-01 1.Y93 HB2 = 2.237(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.8924e-02 1.Y93 HB3 = 1.270(S), Expected = 2.91, Std = 0.3700, ChiSquare = 9.3176e-06 1.Y93 HD1 = 6.490(D), Expected = 6.87, Std = 0.6500, ChiSquare = 5.5881e-01 1.Y93 HD2 = 6.490(D), Expected = 6.86, Std = 0.6800, ChiSquare = 5.8636e-01 1.Y93 HE1 = 6.605(D), Expected = 6.64, Std = 0.5800, ChiSquare = 9.5188e-01 1.Y93 HE2 = 6.605(D), Expected = 6.63, Std = 0.6100, ChiSquare = 9.6731e-01 1.Y93 N = 117.921(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.4072e-01 1.D94 C = 176.359(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.7701e-01 1.D94 CA = 56.765(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.8505e-01 1.D94 CB = 43.513(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.2098e-02 1.D94 H = 8.676(D), Expected = 8.33, Std = 0.5700, ChiSquare = 5.4384e-01 1.D94 HA = 4.168(D), Expected = 4.61, Std = 0.3100, ChiSquare = 1.5392e-01 1.D94 HB2 = 2.833(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.4845e-01 1.D94 HB3 = 2.614(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.6681e-01 1.D94 N = 121.926(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.7583e-01 1.N95 C = 172.995(D), Expected = 175.16, Std = 1.7600, ChiSquare = 2.1865e-01 1.N95 CA = 52.061(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.8039e-01 1.N95 CB = 43.422(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.4667e-03 1.N95 H = 8.252(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.5595e-01 1.N95 HA = 4.844(D), Expected = 4.70, Std = 0.3900, ChiSquare = 7.1196e-01 1.N95 HB2 = 2.647(D), Expected = 2.80, Std = 0.3400, ChiSquare = 6.5271e-01 1.N95 HB3 = 2.560(D), Expected = 2.78, Std = 0.3400, ChiSquare = 5.1759e-01 1.N95 HD21 = 7.579(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.5236e-01 1.N95 HD22 = 6.691(D), Expected = 7.20, Std = 0.5200, ChiSquare = 3.2766e-01 1.N95 N = 114.580(D), Expected = 119.13, Std = 4.4200, ChiSquare = 3.0329e-01 1.N95 ND2 = 113.217(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.8168e-01 1.L96 CA = 53.520(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.3515e-01 1.L96 CB = 42.838(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.0134e-01 1.L96 CG = 27.300(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.7157e-01 1.L96 CD1 = 23.416(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.4224e-01 1.L96 CD2 = 26.006(D), Expected = 24.10, Std = 1.7800, ChiSquare = 2.8427e-01 1.L96 H = 8.087(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.3787e-01 1.L96 HA = 3.921(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.9592e-01 1.L96 HB2 = 1.456(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.0882e-01 1.L96 HB3 = 1.091(D), Expected = 1.57, Std = 0.3600, ChiSquare = 1.8334e-01 1.L96 HG = 1.309(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.8393e-01 1.L96 HD11 = 0.149(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1448e-02 1.L96 HD12 = 0.149(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1448e-02 1.L96 HD13 = 0.149(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1448e-02 1.L96 HD21 = 0.736(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.3169e-01 1.L96 HD22 = 0.736(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.3169e-01 1.L96 HD23 = 0.736(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.3169e-01 1.L96 N = 121.373(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.8144e-01 1.P97 C = 176.817(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.4481e-01 1.P97 CA = 61.937(D), Expected = 63.30, Std = 1.6400, ChiSquare = 4.0592e-01 1.P97 CB = 34.134(D), Expected = 31.81, Std = 1.5400, ChiSquare = 1.3128e-01 1.P97 CG = 25.087(D), Expected = 27.14, Std = 1.1800, ChiSquare = 8.1889e-02 1.P97 CD = 50.931(D), Expected = 50.28, Std = 1.0400, ChiSquare = 5.3134e-01 1.P97 HA = 4.066(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.3930e-01 1.P97 HB2 = 1.948(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.9368e-01 1.P97 HB3 = 2.179(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.4082e-01 1.P97 HG2 = 1.893(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.1814e-01 1.P97 HG3 = 1.850(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.4994e-01 1.P97 HD2 = 3.700(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.6763e-01 1.P97 HD3 = 3.284(D), Expected = 3.63, Std = 0.4000, ChiSquare = 3.8704e-01 1.Y98 C = 176.786(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.6014e-01 1.Y98 CA = 55.500(D), Expected = 58.02, Std = 2.6400, ChiSquare = 3.3981e-01 1.Y98 CB = 36.050(D), Expected = 39.16, Std = 2.2300, ChiSquare = 1.6313e-01 1.Y98 CD1 = 131.779(D), Expected = 132.54, Std = 1.3500, ChiSquare = 5.7296e-01 1.Y98 CE1 = 118.066(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0251e-01 1.Y98 H = 7.925(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.5296e-01 1.Y98 HA = 4.933(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.8846e-01 1.Y98 HB2 = 2.875(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.2464e-01 1.Y98 HB3 = 2.470(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.3437e-01 1.Y98 HD1 = 6.640(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.2345e-01 1.Y98 HD2 = 6.640(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.4629e-01 1.Y98 HE1 = 6.249(D), Expected = 6.64, Std = 0.5800, ChiSquare = 5.0022e-01 1.Y98 HE2 = 6.249(D), Expected = 6.63, Std = 0.6100, ChiSquare = 5.3224e-01 1.Y98 N = 121.956(D), Expected = 120.79, Std = 4.6900, ChiSquare = 8.0366e-01 1.T99 C = 173.138(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.1666e-01 1.T99 CA = 60.089(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.4862e-01 1.T99 CB = 72.926(D), Expected = 69.64, Std = 1.7000, ChiSquare = 5.3244e-02 1.T99 CG2 = 23.851(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.2824e-02 1.T99 H = 7.338(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.3278e-01 1.T99 HA = 4.840(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.7153e-01 1.T99 HB = 4.563(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.8816e-01 1.T99 HG1 = 5.176(D), Expected = 4.40, Std = 1.9200, ChiSquare = 6.8609e-01 1.T99 HG21 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T99 HG22 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T99 HG23 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T99 N = 112.943(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.8511e-01 1.F100 C = 178.863(D), Expected = 175.49, Std = 2.1300, ChiSquare = 1.1329e-01 1.F100 CA = 56.488(D), Expected = 58.25, Std = 2.7300, ChiSquare = 5.1865e-01 1.F100 CB = 43.905(D), Expected = 39.95, Std = 2.0400, ChiSquare = 5.2535e-02 1.F100 CD1 = 132.309(D), Expected = 131.38, Std = 1.3800, ChiSquare = 5.0083e-01 1.F100 CE1 = 131.300(D), Expected = 130.48, Std = 1.2900, ChiSquare = 5.2500e-01 1.F100 H = 8.801(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.0665e-01 1.F100 HA = 5.503(D), Expected = 4.62, Std = 0.5800, ChiSquare = 1.2791e-01 1.F100 HB2 = 3.452(D), Expected = 2.99, Std = 0.3700, ChiSquare = 2.1179e-01 1.F100 HB3 = 2.991(D), Expected = 2.97, Std = 0.3800, ChiSquare = 9.5593e-01 1.F100 HD1 = 7.152(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.6790e-01 1.F100 HD2 = 7.152(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.6063e-01 1.F100 HE1 = 6.880(D), Expected = 6.95, Std = 0.8200, ChiSquare = 9.3197e-01 1.F100 HE2 = 6.880(D), Expected = 6.94, Std = 0.8600, ChiSquare = 9.4438e-01 1.F100 N = 118.749(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.4239e-01 1.G101 CA = 45.131(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.8855e-01 1.G101 H = 8.741(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.8789e-01 1.G101 HA2 = 4.399(D), Expected = 3.95, Std = 0.4000, ChiSquare = 2.6165e-01 1.G101 HA3 = 4.195(D), Expected = 3.93, Std = 0.4000, ChiSquare = 5.0765e-01 1.G101 N = 107.685(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.0401e-01 1.Q102 C = 176.385(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.9796e-01 1.Q102 CA = 58.333(D), Expected = 56.62, Std = 2.1900, ChiSquare = 4.3410e-01 1.Q102 CB = 28.595(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.9768e-01 1.Q102 CG = 34.438(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.1393e-01 1.Q102 H = 8.542(D), Expected = 8.22, Std = 0.6200, ChiSquare = 6.0351e-01 1.Q102 HA = 4.328(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.1313e-01 1.Q102 HB2 = 2.407(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.0231e-01 1.Q102 HB3 = 2.372(D), Expected = 2.04, Std = 0.2900, ChiSquare = 2.5228e-01 1.Q102 HG2 = 2.698(D), Expected = 2.32, Std = 0.2900, ChiSquare = 1.9242e-01 1.Q102 HG3 = 2.698(D), Expected = 2.32, Std = 0.2900, ChiSquare = 1.9242e-01 1.Q102 HE21 = 7.756(D), Expected = 7.17, Std = 0.4600, ChiSquare = 2.0269e-01 1.Q102 HE22 = 7.200(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.9077e-01 1.Q102 NE2 = 112.960(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.0116e-01 1.G103 C = 172.759(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.0906e-01 1.G103 CA = 44.497(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.5746e-01 1.G103 H = 7.048(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.0820e-02 1.G103 HA2 = 3.872(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.4539e-01 1.G103 HA3 = 3.586(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.8979e-01 1.G103 N = 106.723(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.5755e-01 1.T104 C = 174.080(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.7267e-01 1.T104 CA = 61.948(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.4080e-01 1.T104 CB = 72.715(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.0479e-02 1.T104 CG2 = 21.919(D), Expected = 21.44, Std = 1.3900, ChiSquare = 7.3039e-01 1.T104 H = 8.066(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.4213e-01 1.T104 HA = 4.782(D), Expected = 4.48, Std = 0.5000, ChiSquare = 5.4584e-01 1.T104 HB = 3.712(D), Expected = 4.17, Std = 0.3700, ChiSquare = 2.1578e-01 1.T104 HG21 = 1.014(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.0207e-01 1.T104 HG22 = 1.014(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.0207e-01 1.T104 HG23 = 1.014(D), Expected = 1.16, Std = 0.2800, ChiSquare = 6.0207e-01 1.T104 N = 116.932(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.0726e-01 1.K105 C = 174.115(D), Expected = 176.46, Std = 2.0500, ChiSquare = 2.5266e-01 1.K105 CA = 56.813(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.9043e-01 1.K105 CB = 33.820(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.9847e-01 1.K105 CG = 25.301(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.6534e-01 1.K105 CD = 29.769(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.7677e-01 1.K105 CE = 42.342(D), Expected = 41.78, Std = 0.9800, ChiSquare = 5.6633e-01 1.K105 H = 8.264(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.4519e-01 1.K105 HA = 4.642(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.2114e-01 1.K105 HB2 = 1.923(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.9473e-01 1.K105 HB3 = 1.798(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.4481e-01 1.K105 HG2 = 1.451(D), Expected = 1.38, Std = 0.2700, ChiSquare = 7.9258e-01 1.K105 HG3 = 1.340(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.1761e-01 1.K105 HD2 = 1.688(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5504e-01 1.K105 HD3 = 1.688(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5504e-01 1.K105 HE2 = 2.968(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01 1.K105 HE3 = 2.968(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01 1.K105 N = 129.548(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.1263e-02 1.L106 C = 175.349(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.3799e-01 1.L106 CA = 54.541(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.1580e-01 1.L106 CB = 45.156(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.3417e-01 1.L106 CG = 28.595(D), Expected = 26.77, Std = 1.2500, ChiSquare = 1.4429e-01 1.L106 CD1 = 26.365(D), Expected = 24.73, Std = 1.7100, ChiSquare = 3.3900e-01 1.L106 CD2 = 26.365(D), Expected = 24.10, Std = 1.7800, ChiSquare = 2.0321e-01 1.L106 H = 8.545(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.1707e-01 1.L106 HA = 5.331(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.1471e-02 1.L106 HB2 = 2.142(D), Expected = 1.63, Std = 0.3400, ChiSquare = 1.3210e-01 1.L106 HB3 = 1.694(D), Expected = 1.57, Std = 0.3600, ChiSquare = 7.3051e-01 1.L106 HG = 1.758(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.0887e-01 1.L106 HD11 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L106 HD12 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L106 HD13 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L106 HD21 = 0.905(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.0456e-01 1.L106 HD22 = 0.905(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.0456e-01 1.L106 HD23 = 0.905(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.0456e-01 1.L106 N = 129.544(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.3102e-02 1.E107 C = 174.480(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.4559e-01 1.E107 CA = 55.147(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.9932e-01 1.E107 CB = 34.109(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.8156e-02 1.E107 CG = 36.688(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.5343e-01 1.E107 H = 8.695(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.6059e-01 1.E107 HA = 4.754(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.5062e-01 1.E107 HB2 = 1.895(D), Expected = 2.04, Std = 0.2200, ChiSquare = 5.0984e-01 1.E107 HB3 = 2.042(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.9306e-01 1.E107 HG2 = 2.174(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.1723e-01 1.E107 HG3 = 2.174(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.1723e-01 1.E107 N = 123.375(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.6396e-01 1.I108 C = 176.679(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.5957e-01 1.I108 CA = 59.182(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.8639e-01 1.I108 CB = 39.329(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.2006e-01 1.I108 CG1 = 28.571(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.9138e-01 1.I108 CG2 = 17.894(D), Expected = 17.36, Std = 1.6000, ChiSquare = 7.3857e-01 1.I108 CD1 = 12.910(D), Expected = 13.41, Std = 1.9100, ChiSquare = 7.9349e-01 1.I108 H = 8.197(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.2929e-01 1.I108 HA = 4.908(D), Expected = 4.20, Std = 0.5600, ChiSquare = 2.0613e-01 1.I108 HB = 1.729(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.1884e-01 1.I108 HG12 = 1.479(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.5451e-01 1.I108 HG13 = 1.145(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.1227e-01 1.I108 HG21 = 0.924(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.6895e-01 1.I108 HG22 = 0.924(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.6895e-01 1.I108 HG23 = 0.924(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.6895e-01 1.I108 HD11 = 0.752(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6239e-01 1.I108 HD12 = 0.752(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6239e-01 1.I108 HD13 = 0.752(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6239e-01 1.I108 N = 120.426(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.0357e-01 1.K109 C = 175.190(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.3558e-01 1.K109 CA = 56.736(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.6313e-01 1.K109 CB = 33.470(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.3354e-01 1.K109 CG = 24.821(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.4583e-01 1.K109 CD = 29.514(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.9746e-01 1.K109 CE = 42.191(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.7493e-01 1.K109 H = 8.364(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.2198e-01 1.K109 HA = 4.196(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.5192e-01 1.K109 HB2 = 1.645(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.6191e-01 1.K109 HB3 = 1.479(D), Expected = 1.78, Std = 0.2600, ChiSquare = 2.4699e-01 1.K109 HG2 = 1.307(D), Expected = 1.38, Std = 0.2700, ChiSquare = 7.8688e-01 1.K109 HG3 = 1.307(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.2802e-01 1.K109 HD2 = 1.586(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.2352e-01 1.K109 HD3 = 1.586(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.2352e-01 1.K109 HE2 = 2.902(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8866e-01 1.K109 HE3 = 2.902(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8866e-01 1.K109 N = 129.439(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.3972e-02 1.R110 C = 181.115(D), Expected = 176.49, Std = 2.1600, ChiSquare = 3.2258e-02 1.R110 CA = 57.748(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.4055e-01 1.R110 CB = 31.832(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.0788e-01 1.R110 CG = 27.624(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.4907e-01 1.R110 CD = 43.809(D), Expected = 43.10, Std = 1.1000, ChiSquare = 5.1922e-01 1.R110 H = 8.147(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.7682e-01 1.R110 HA = 4.190(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5573e-01 1.R110 HB2 = 1.838(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.6389e-01 1.R110 HB3 = 1.718(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.2476e-01 1.R110 HG2 = 1.633(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.4438e-01 1.R110 HG3 = 1.633(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.4438e-01 1.R110 HD2 = 3.193(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.8415e-01 1.R110 HD3 = 3.193(D), Expected = 3.13, Std = 0.2200, ChiSquare = 7.7460e-01 1.R110 N = 130.775(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.1497e-03