Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.41 Q 0.37 K 0.17 E 0.03 C Shift Assignments>> CA :: 54.863(D) CB :: 33.161(D) CG :: 30.760(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.044(D) HB2 :: 2.097(D) HB3 :: 2.097(D) HG2 :: 2.561(D) HG3 :: 2.561(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.K2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.85 R 0.13 C Shift Assignments>> CA :: 54.410(D) CB :: 32.346(D) CG :: 24.615(D) CD :: 29.107(D) CE :: 41.755(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 4.626(D) HB2 :: 1.726(D) HB3 :: 1.798(D) HG2 :: 1.471(D) HG3 :: 1.471(D) HD2 :: 1.675(D) HD3 :: 1.675(D) HE2 :: 2.967(D) HE3 :: 2.967(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.815(D) CA :: 62.876(D) CB :: 32.162(D) CG :: 27.426(D) CD :: 50.721(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.402(D) HB2 :: 2.283(D) HB3 :: 1.859(D) HG2 :: 2.000(D) HG3 :: 2.000(D) HD2 :: 3.628(D) HD3 :: 3.852(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.83 R 0.16 C Shift Assignments>> C :: 176.961(D) CA :: 56.463(D) CB :: 32.816(D) CG :: 24.816(D) CD :: 29.035(D) CE :: 41.807(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.586(D) HA :: 4.297(D) HB2 :: 1.741(D) HB3 :: 1.797(D) HG2 :: 1.415(D) HG3 :: 1.475(D) HD2 :: 1.665(D) HD3 :: 1.665(D) HE2 :: 2.962(D) HE3 :: 2.962(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.449(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.354(D) CA :: 61.555(D) CB :: 69.949(D) CG2 :: 21.663(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.219(D) HA :: 4.293(D) HB :: 4.202(D) HG21 :: 1.190(D) HG22 :: 1.190(D) HG23 :: 1.190(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.695(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.12 C Shift Assignments>> C :: 178.014(D) CA :: 52.781(D) CB :: 19.125(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.505(D) HA :: 4.312(D) HB1 :: 1.388(D) HB2 :: 1.388(D) HB3 :: 1.388(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.923(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.783(D) CA :: 58.633(D) CB :: 63.475(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.365(D) HA :: 4.338(D) HB2 :: 3.796(D) HB3 :: 3.829(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.249(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.6 M 0.15 K 0.1 Q 0.1 I 0.04 HN Overlap>> 1.R10 1.R10 C Shift Assignments>> C :: 176.411(D) CA :: 56.678(D) CB :: 30.241(D) CG :: 36.172(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.390(D) HA :: 4.205(D) HB2 :: 1.891(D) HB3 :: 1.950(D) HG2 :: 2.136(D) HG3 :: 2.192(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.748(D) Ave N Shift Values>> N :: 120.67(3.48) 1.H9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.2 Q 0.19 R 0.18 E 0.17 K 0.13 M 0.08 I 0.01 C Shift Assignments>> C :: 175.167(D) CA :: 56.035(D) CB :: 29.938(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.431(D) HA :: 4.605(D) HB2 :: 3.072(D) HB3 :: 3.160(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.453(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.87 K 0.11 HN Overlap>> 1.E8 1.E8 C Shift Assignments>> C :: 176.411(D) CA :: 56.306(D) CB :: 30.587(D) CG :: 27.105(D) CD :: 43.170(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.419(D) HA :: 4.261(D) HB2 :: 1.747(D) HB3 :: 1.817(D) HG2 :: 1.583(D) HG3 :: 1.680(D) HD2 :: 3.166(D) HD3 :: 3.166(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.797(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.8 R 0.19 C Shift Assignments>> C :: 176.738(D) CA :: 56.514(D) CB :: 32.857(D) CG :: 24.785(D) CD :: 29.036(D) CE :: 41.982(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.482(D) HA :: 4.288(D) HB2 :: 1.788(D) HB3 :: 1.788(D) HG2 :: 1.456(D) HG3 :: 1.456(D) HD2 :: 1.672(D) HD3 :: 1.672(D) HE2 :: 2.967(D) HE3 :: 2.967(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.974(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.L63 1.L63 C Shift Assignments>> C :: 174.495(D) CA :: 58.115(D) CB :: 63.627(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.410(D) HA :: 4.469(D) HB2 :: 3.820(D) HB3 :: 3.878(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.137(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.332(D) CA :: 58.187(D) CB :: 63.703(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.456(D) HA :: 4.467(D) HB2 :: 3.875(D) HB3 :: 3.875(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.622(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.77 R 0.22 C Shift Assignments>> C :: 174.904(D) CA :: 56.707(D) CB :: 31.595(D) CG :: 24.923(D) CD :: 29.083(D) CE :: 41.815(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.489(D) HA :: 4.478(D) HB2 :: 1.775(D) HB3 :: 1.841(D) HG2 :: 1.415(D) HG3 :: 1.511(D) HD2 :: 1.680(D) HD3 :: 1.680(D) HE2 :: 2.968(D) HE3 :: 2.968(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.176(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.173(D) CA :: 64.315(D) CB :: 31.675(D) CG :: 27.748(D) CD :: 50.419(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.401(D) HB2 :: 2.302(D) HB3 :: 1.849(D) HG2 :: 1.999(D) HG3 :: 2.048(D) HD2 :: 3.693(D) HD3 :: 3.795(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.L35 1.L35 C Shift Assignments>> C :: 177.393(D) CA :: 62.575(D) CB :: 37.900(D) CG1 :: 28.159(D) CG2 :: 17.387(D) CD1 :: 12.679(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.011(D) HA :: 3.967(D) HB :: 1.921(D) HG12 :: 1.235(D) HG13 :: 1.526(D) HG21 :: 0.914(D) HG22 :: 0.914(D) HG23 :: 0.914(D) HD11 :: 0.867(D) HD12 :: 0.867(D) HD13 :: 0.867(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.414(D) Ave N Shift Values>> N :: 121.46(4.28) 1.M17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.79 Q 0.16 K 0.03 C Shift Assignments>> C :: 178.050(D) CA :: 56.959(D) CB :: 32.024(D) CG :: 32.129(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.335(D) HA :: 4.330(D) HB2 :: 2.084(D) HB3 :: 2.134(D) HG2 :: 2.549(D) HG3 :: 2.660(D) HE1 :: 1.863(D) HE2 :: 1.863(D) HE3 :: 1.863(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.411(D) Ave N Shift Values>> N :: 120.09(3.57) 1.E18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.54 K 0.16 Q 0.12 I 0.11 M 0.04 C Shift Assignments>> C :: 177.835(D) CA :: 58.157(D) CB :: 29.543(D) CG :: 35.943(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.397(D) HA :: 4.193(D) HB2 :: 2.030(D) HB3 :: 2.030(D) HG2 :: 2.298(D) HG3 :: 2.298(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.832(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.82 R 0.17 C Shift Assignments>> C :: 178.745(D) CA :: 58.846(D) CB :: 32.493(D) CG :: 25.202(D) CD :: 29.297(D) CE :: 41.982(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.124(D) HA :: 4.083(D) HB2 :: 1.880(D) HB3 :: 1.880(D) HG2 :: 1.416(D) HG3 :: 1.528(D) HD2 :: 1.664(D) HD3 :: 1.664(D) HE2 :: 2.950(D) HE3 :: 2.950(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.347(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.89 K 0.08 L 0.01 C Shift Assignments>> C :: 178.025(D) CA :: 58.201(D) CB :: 29.888(D) CG :: 27.334(D) CD :: 43.235(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.219(D) HA :: 4.247(D) HB2 :: 1.897(D) HB3 :: 1.897(D) HG2 :: 1.657(D) HG3 :: 1.740(D) HD2 :: 3.182(D) HD3 :: 3.182(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.603(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.86 K 0.13 C Shift Assignments>> C :: 177.855(D) CA :: 59.726(D) CB :: 30.215(D) CG :: 28.016(D) CD :: 43.333(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.245(D) HA :: 3.908(D) HB2 :: 1.835(D) HB3 :: 1.913(D) HG2 :: 1.590(D) HG3 :: 1.693(D) HD2 :: 3.192(D) HD3 :: 3.192(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.714(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.81 K 0.15 L 0.02 C Shift Assignments>> C :: 177.899(D) CA :: 58.541(D) CB :: 29.704(D) CG :: 27.030(D) CD :: 42.966(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.233(D) HA :: 3.961(D) HB2 :: 1.884(D) HB3 :: 1.884(D) HG2 :: 1.694(D) HG3 :: 1.694(D) HD2 :: 3.179(D) HD3 :: 3.179(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.469(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.52 A 0.44 I 0.02 C Shift Assignments>> C :: 180.284(D) CA :: 54.815(D) CB :: 18.025(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.962(D) HA :: 4.205(D) HB1 :: 1.505(D) HB2 :: 1.505(D) HB3 :: 1.505(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.720(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.18 R 0.18 H 0.15 K 0.11 V 0.11 Q 0.09 M 0.08 I 0.03 C Shift Assignments>> C :: 179.589(D) CA :: 59.291(D) CB :: 30.993(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.103(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.603(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.372(D) CA :: 65.302(D) CB :: 38.216(D) CG1 :: 29.848(D) CG2 :: 16.521(D) CD1 :: 13.679(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.145(D) HA :: 3.662(D) HB :: 1.856(D) HG21 :: 0.810(D) HG22 :: 0.810(D) HG23 :: 0.810(D) HD11 :: 0.824(D) HD12 :: 0.824(D) HD13 :: 0.824(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.545(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.36 N 0.26 M 0.1 I 0.1 D 0.08 L 0.03 K 0.02 C Shift Assignments>> C :: 178.725(D) CA :: 56.205(D) CB :: 37.594(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.431(D) HA :: 4.407(D) HB2 :: 2.825(D) HB3 :: 2.855(D) HD21 :: 6.991(D) HD22 :: 7.640(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.894(D) ND2 :: 112.006(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.49 I 0.23 K 0.15 Q 0.09 M 0.01 C Shift Assignments>> C :: 179.243(D) CA :: 59.291(D) CB :: 29.101(D) CG :: 35.906(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.299(D) HA :: 4.205(D) HB2 :: 2.078(D) HB3 :: 2.170(D) HG2 :: 2.319(D) HG3 :: 2.319(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.612(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.27 P 0.27 T 0.24 I 0.19 S 0.01 C Shift Assignments>> C :: 176.283(D) CA :: 63.032(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.254(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.604(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.91 R 0.08 C Shift Assignments>> C :: 178.897(D) CA :: 58.116(D) CB :: 41.576(D) CG :: 27.116(D) CD1 :: 25.932(D) CD2 :: 23.511(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.693(D) HA :: 3.962(D) HB2 :: 1.520(D) HB3 :: 1.945(D) HG :: 1.831(D) HD11 :: 0.752(D) HD12 :: 0.752(D) HD13 :: 0.752(D) HD21 :: 0.825(D) HD22 :: 0.825(D) HD23 :: 0.825(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.925(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.381(D) CA :: 61.568(D) CB :: 62.527(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.823(D) HA :: 4.181(D) HB2 :: 4.052(D) HB3 :: 4.052(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.515(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Q31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.37 K 0.37 E 0.1 R 0.07 I 0.03 M 0.02 C Shift Assignments>> C :: 178.904(D) CA :: 58.679(D) CB :: 28.669(D) CG :: 33.897(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.886(D) HA :: 4.087(D) HB2 :: 2.318(D) HB3 :: 2.318(D) HG2 :: 2.401(D) HG3 :: 2.638(D) HE21 :: 6.809(D) HE22 :: 7.558(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.605(D) NE2 :: 111.661(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.99 C Shift Assignments>> C :: 177.406(D) CA :: 57.957(D) CB :: 41.486(D) CD1 :: 24.575(D) CD2 :: 24.541(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.845(D) HA :: 3.953(D) HB2 :: 1.657(D) HB3 :: 1.657(D) HD11 :: 0.848(D) HD12 :: 0.848(D) HD13 :: 0.848(D) HD21 :: 0.792(D) HD22 :: 0.792(D) HD23 :: 0.792(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.488(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.37 K 0.12 R 0.11 P 0.09 E 0.08 H 0.08 M 0.07 Q 0.03 I 0.02 C Shift Assignments>> C :: 176.891(D) CA :: 60.535(D) CB :: 31.903(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.145(D) HE2 :: 2.865(D) HE3 :: 2.865(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.053(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.273(D) CA :: 66.367(D) CB :: 68.902(D) CG2 :: 21.928(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.393(D) HA :: 3.812(D) HB :: 4.181(D) HG21 :: 1.214(D) HG22 :: 1.214(D) HG23 :: 1.214(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.948(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 K 0.45 R 0.02 HN Overlap>> 1.I16 1.I16 C Shift Assignments>> C :: 179.994(D) CA :: 58.096(D) CB :: 43.107(D) CD1 :: 27.686(D) CD2 :: 23.473(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.005(D) HA :: 4.066(D) HG :: 1.756(D) HD11 :: 0.899(D) HD12 :: 0.899(D) HD13 :: 0.899(D) HD21 :: 0.817(D) HD22 :: 0.817(D) HD23 :: 0.817(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.435(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 176.957(D) CA :: 60.979(D) CB :: 37.229(D) CG1 :: 28.534(D) CG2 :: 19.083(D) CD1 :: 13.754(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.847(D) HA :: 3.934(D) HB :: 1.791(D) HG12 :: 1.266(D) HG13 :: 1.335(D) HG21 :: 0.860(D) HG22 :: 0.860(D) HG23 :: 0.860(D) HD11 :: 0.715(D) HD12 :: 0.715(D) HD13 :: 0.715(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.041(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.97 A 0.01 HN Overlap>> 1.R46 1.R46 C Shift Assignments>> C :: 179.562(D) CA :: 58.035(D) CB :: 40.219(D) CD1 :: 26.023(D) CD2 :: 22.533(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.944(D) HA :: 3.909(D) HB2 :: 1.320(D) HB3 :: 1.862(D) HD11 :: 0.746(D) HD12 :: 0.746(D) HD13 :: 0.746(D) HD21 :: 0.602(D) HD22 :: 0.602(D) HD23 :: 0.602(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.236(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 D 0.29 K 0.23 I 0.06 N 0.04 R 0.01 C Shift Assignments>> C :: 178.858(D) CA :: 56.964(D) CB :: 40.822(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.844(D) HA :: 4.458(D) HB2 :: 2.592(D) HB3 :: 2.766(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.983(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.49 A 0.48 I 0.01 C Shift Assignments>> C :: 179.354(D) CA :: 54.396(D) CB :: 17.785(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.869(D) HA :: 4.086(D) HB1 :: 1.244(D) HB2 :: 1.244(D) HB3 :: 1.244(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.425(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.84 A 0.15 C Shift Assignments>> C :: 176.661(D) CA :: 54.642(D) CB :: 41.957(D) CG :: 26.062(D) CD1 :: 22.525(D) CD2 :: 22.525(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.669(D) HA :: 4.222(D) HB2 :: 1.613(D) HB3 :: 1.613(D) HG :: 1.559(D) HD11 :: 0.757(D) HD12 :: 0.757(D) HD13 :: 0.757(D) HD21 :: 0.757(D) HD22 :: 0.757(D) HD23 :: 0.757(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.489(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.57 R 0.41 C Shift Assignments>> C :: 176.651(D) CA :: 57.100(D) CB :: 30.249(D) CG :: 24.732(D) CD :: 28.974(D) CE :: 42.404(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.806(D) HA :: 4.058(D) HB2 :: 1.911(D) HB3 :: 1.911(D) HG2 :: 1.380(D) HG3 :: 1.380(D) HE2 :: 2.966(D) HE3 :: 2.966(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.229(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.84 R 0.15 C Shift Assignments>> C :: 176.163(D) CA :: 55.658(D) CB :: 33.462(D) CG :: 24.834(D) CD :: 28.699(D) CE :: 41.851(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.249(D) HA :: 4.278(D) HB2 :: 1.617(D) HB3 :: 1.617(D) HG2 :: 1.339(D) HG3 :: 1.339(D) HD2 :: 1.538(D) HD3 :: 1.538(D) HE2 :: 2.903(D) HE3 :: 2.903(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.380(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.39 L 0.3 K 0.16 N 0.11 R 0.02 C Shift Assignments>> C :: 177.001(D) CA :: 54.192(D) CB :: 41.383(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.350(D) HA :: 4.601(D) HB2 :: 2.659(D) HB3 :: 2.743(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.812(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.643(D) CA :: 59.636(D) CB :: 63.237(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.608(D) HA :: 4.199(D) HB2 :: 3.864(D) HB3 :: 3.864(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.061(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.275(D) CA :: 59.700(D) CB :: 63.243(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.514(D) HA :: 4.335(D) HB2 :: 3.878(D) HB3 :: 3.939(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.325(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.86 K 0.11 L 0.01 HN Overlap>> 1.L37 1.L37 C Shift Assignments>> C :: 176.223(D) CA :: 56.368(D) CB :: 30.148(D) CG :: 27.047(D) CD :: 43.095(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.965(D) HA :: 4.231(D) HB2 :: 1.755(D) HB3 :: 1.755(D) HG2 :: 1.480(D) HG3 :: 1.480(D) HD2 :: 3.120(D) HD3 :: 3.120(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.317(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.H47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.21 Q 0.19 R 0.18 E 0.17 K 0.12 M 0.08 C Shift Assignments>> C :: 175.122(D) CA :: 55.935(D) CB :: 29.974(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.036(D) HA :: 4.663(D) HB2 :: 2.933(D) HB3 :: 3.222(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.894(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.559(D) CA :: 59.297(D) CB :: 63.522(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.029(D) HA :: 4.313(D) HB2 :: 3.835(D) HB3 :: 3.835(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.302(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.71 R 0.28 C Shift Assignments>> C :: 175.929(D) CA :: 55.918(D) CB :: 32.143(D) CG :: 24.602(D) CD :: 28.974(D) CE :: 42.197(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.394(D) HA :: 4.336(D) HB2 :: 1.764(D) HB3 :: 1.764(D) HG2 :: 1.362(D) HG3 :: 1.362(D) HD2 :: 1.643(D) HD3 :: 1.643(D) HE2 :: 2.938(D) HE3 :: 2.938(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.545(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.83 R 0.14 A 0.01 C Shift Assignments>> C :: 176.575(D) CA :: 54.697(D) CB :: 43.481(D) CG :: 26.652(D) CD1 :: 26.206(D) CD2 :: 23.968(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.943(D) HA :: 4.402(D) HB2 :: 1.373(D) HB3 :: 1.608(D) HG :: 1.644(D) HD11 :: 0.843(D) HD12 :: 0.843(D) HD13 :: 0.843(D) HD21 :: 0.809(D) HD22 :: 0.809(D) HD23 :: 0.809(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.393(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 M 0.35 Q 0.04 K 0.02 C Shift Assignments>> C :: 177.445(D) CA :: 54.962(D) CB :: 31.245(D) CG :: 36.501(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.136(D) HA :: 4.551(D) HB2 :: 2.008(D) HB3 :: 2.356(D) HG2 :: 2.344(D) HG3 :: 2.379(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.357(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.92 R 0.07 C Shift Assignments>> C :: 177.908(D) CA :: 61.105(D) CB :: 32.423(D) CG :: 24.964(D) CD :: 29.430(D) CE :: 41.891(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.858(D) HA :: 3.830(D) HB2 :: 1.863(D) HB3 :: 1.863(D) HG2 :: 1.340(D) HG3 :: 1.527(D) HD2 :: 1.707(D) HD3 :: 1.707(D) HE2 :: 2.934(D) HE3 :: 2.934(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.655(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.63 A 0.3 I 0.05 C Shift Assignments>> C :: 179.758(D) CA :: 55.456(D) CB :: 17.839(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.131(D) HA :: 3.892(D) HB1 :: 1.278(D) HB2 :: 1.278(D) HB3 :: 1.278(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.008(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 L 0.29 D 0.17 R 0.1 I 0.02 N 0.01 C Shift Assignments>> C :: 178.104(D) CA :: 57.088(D) CB :: 41.728(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.052(D) HA :: 4.346(D) HB2 :: 2.699(D) HB3 :: 2.902(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.744(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.E57 1.E57 C Shift Assignments>> C :: 179.567(D) CA :: 64.201(D) CB :: 37.514(D) CG1 :: 28.992(D) CG2 :: 17.262(D) CD1 :: 12.868(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.983(D) HA :: 3.592(D) HB :: 1.989(D) HG12 :: 0.984(D) HG13 :: 0.984(D) HG21 :: 0.758(D) HG22 :: 0.758(D) HG23 :: 0.758(D) HD11 :: 0.750(D) HD12 :: 0.750(D) HD13 :: 0.750(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.398(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.86 K 0.12 C Shift Assignments>> C :: 178.312(D) CA :: 58.588(D) CB :: 41.727(D) CD1 :: 26.548(D) CD2 :: 22.806(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.171(D) HA :: 3.931(D) HD11 :: 0.861(D) HD12 :: 0.861(D) HD13 :: 0.861(D) HD21 :: 0.681(D) HD22 :: 0.681(D) HD23 :: 0.681(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.930(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 E 0.44 K 0.04 M 0.01 HN Overlap>> 1.I55 1.I55 C Shift Assignments>> C :: 180.151(D) CA :: 59.864(D) CB :: 29.364(D) CG :: 37.035(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.984(D) HA :: 3.917(D) HB2 :: 1.994(D) HB3 :: 2.265(D) HG2 :: 2.297(D) HG3 :: 2.543(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.314(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.63 Q 0.23 E 0.11 K 0.01 C Shift Assignments>> C :: 178.488(D) CA :: 59.083(D) CB :: 33.883(D) CG :: 32.422(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.639(D) HA :: 4.033(D) HG2 :: 2.545(D) HG3 :: 2.713(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.669(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.H62 1.N65 1.H62 1.N65 C Shift Assignments>> C :: 175.659(D) CA :: 68.029(D) CB :: 67.595(D) CG2 :: 22.295(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.946(D) HA :: 3.853(D) HB :: 4.448(D) HG21 :: 1.169(D) HG22 :: 1.169(D) HG23 :: 1.169(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.733(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.078(D) CA :: 67.381(D) CB :: 32.168(D) CG1 :: 24.532(D) CG2 :: 20.997(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.089(D) HA :: 3.311(D) HB :: 2.165(D) HG11 :: 1.095(D) HG12 :: 1.095(D) HG13 :: 1.095(D) HG21 :: 0.865(D) HG22 :: 0.865(D) HG23 :: 0.865(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.083(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 C Shift Assignments>> C :: 178.617(D) CA :: 60.014(D) CB :: 32.336(D) CG :: 25.447(D) CD :: 29.410(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.785(D) HA :: 3.835(D) HB2 :: 1.891(D) HB3 :: 1.891(D) HG2 :: 1.408(D) HG3 :: 1.568(D) HD2 :: 1.676(D) HD3 :: 1.676(D) HE2 :: 2.945(D) HE3 :: 2.945(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.409(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.19 K 0.19 R 0.15 M 0.13 H 0.12 E 0.11 Q 0.05 P 0.01 HN Overlap>> 1.T59 1.T59 C Shift Assignments>> C :: 177.356(D) CA :: 59.368(D) CB :: 32.047(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.055(D) HA :: 4.513(D) HB2 :: 3.102(D) HB3 :: 3.177(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.731(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 L 0.26 R 0.11 D 0.11 I 0.05 HN Overlap>> 1.S12 1.S12 C Shift Assignments>> C :: 180.158(D) CA :: 57.927(D) CB :: 41.748(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.450(D) HD11 :: 0.858(D) HD12 :: 0.858(D) HD13 :: 0.858(D) HD21 :: 0.858(D) HD22 :: 0.858(D) HD23 :: 0.858(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.189(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.88 K 0.1 C Shift Assignments>> C :: 178.875(D) CA :: 59.667(D) CB :: 29.542(D) CG :: 28.348(D) CD :: 43.420(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.616(D) HA :: 3.901(D) HB2 :: 1.861(D) HB3 :: 1.861(D) HD2 :: 3.122(D) HD3 :: 3.122(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.542(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.N65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 E 0.18 D 0.14 M 0.07 I 0.05 L 0.05 K 0.01 HN Overlap>> 1.T59 1.T59 C Shift Assignments>> C :: 177.824(D) CA :: 55.393(D) CB :: 37.874(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.935(D) HA :: 4.478(D) HB2 :: 2.850(D) HB3 :: 3.036(D) HD21 :: 7.931(D) HD22 :: 6.870(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.676(D) ND2 :: 112.593(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.92 A 0.03 R 0.03 C Shift Assignments>> C :: 178.707(D) CA :: 56.705(D) CB :: 41.918(D) CG :: 26.145(D) CD1 :: 25.472(D) CD2 :: 22.386(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.890(D) HA :: 4.045(D) HB2 :: 1.556(D) HB3 :: 1.696(D) HG :: 1.393(D) HD11 :: 0.585(D) HD12 :: 0.585(D) HD13 :: 0.585(D) HD21 :: 0.682(D) HD22 :: 0.682(D) HD23 :: 0.682(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.885(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.38 K 0.35 E 0.15 R 0.05 M 0.03 I 0.01 C Shift Assignments>> C :: 176.562(D) CA :: 57.055(D) CB :: 28.937(D) CG :: 34.182(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.683(D) HA :: 4.149(D) HB2 :: 2.081(D) HB3 :: 2.152(D) HG2 :: 2.315(D) HG3 :: 2.493(D) HE21 :: 6.872(D) HE22 :: 7.532(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.288(D) NE2 :: 111.598(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.91 K 0.07 C Shift Assignments>> C :: 175.928(D) CA :: 56.467(D) CB :: 30.459(D) CG :: 27.092(D) CD :: 43.397(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.786(D) HA :: 4.238(D) HB2 :: 1.863(D) HB3 :: 1.863(D) HG2 :: 1.790(D) HG3 :: 1.790(D) HD2 :: 3.194(D) HD3 :: 3.194(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.664(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.11 C Shift Assignments>> C :: 176.753(D) CA :: 52.465(D) CB :: 19.023(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.017(D) HA :: 4.308(D) HB1 :: 1.386(D) HB2 :: 1.386(D) HB3 :: 1.386(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.562(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.35 E 0.21 M 0.2 K 0.2 C Shift Assignments>> C :: 180.615(D) CA :: 57.324(D) CB :: 30.359(D) CG :: 34.330(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.860(D) HA :: 4.102(D) HB2 :: 1.912(D) HB3 :: 1.912(D) HG2 :: 2.097(D) HG3 :: 2.309(D) HE21 :: 6.858(D) HE22 :: 7.561(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 124.520(D) NE2 :: 112.689(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 70 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 70 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 70 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 302 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 488 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 71 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 CA = 54.863(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.7603e-01 1.M1 CB = 33.161(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.3915e-01 1.M1 CG = 30.760(D), Expected = 32.01, Std = 1.2400, ChiSquare = 3.1342e-01 1.M1 HA = 4.044(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.4576e-01 1.M1 HB2 = 2.097(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.4378e-01 1.M1 HB3 = 2.097(D), Expected = 1.99, Std = 0.3400, ChiSquare = 7.5298e-01 1.M1 HG2 = 2.561(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.8705e-01 1.M1 HG3 = 2.561(D), Expected = 2.39, Std = 0.3800, ChiSquare = 6.5271e-01 1.K2 CA = 54.410(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4828e-01 1.K2 CB = 32.346(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0302e-01 1.K2 CG = 24.615(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.0772e-01 1.K2 CD = 29.107(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9173e-01 1.K2 CE = 41.755(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.6923e-01 1.K2 HA = 4.626(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.1846e-01 1.K2 HB2 = 1.726(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2899e-01 1.K2 HB3 = 1.798(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.2991e-01 1.K2 HG2 = 1.471(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.9767e-01 1.K2 HG3 = 1.471(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.6564e-01 1.K2 HD2 = 1.675(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.6765e-01 1.K2 HD3 = 1.675(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.3317e-01 1.K2 HE2 = 2.967(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0462e-01 1.K2 HE3 = 2.967(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7564e-01 1.P3 C = 176.815(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6566e-01 1.P3 CA = 62.876(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6518e-01 1.P3 CB = 32.162(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.9147e-01 1.P3 CG = 27.426(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.1432e-01 1.P3 CD = 50.721(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.8544e-01 1.P3 HA = 4.402(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.9516e-01 1.P3 HB2 = 2.283(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.6191e-01 1.P3 HB3 = 1.859(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.9530e-01 1.P3 HG2 = 2.000(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.2135e-01 1.P3 HG3 = 2.000(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.6187e-01 1.P3 HD2 = 3.628(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.4988e-01 1.P3 HD3 = 3.852(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.3492e-01 1.K4 C = 176.961(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.7249e-01 1.K4 CA = 56.463(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.2481e-01 1.K4 CB = 32.816(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.8835e-01 1.K4 CG = 24.816(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.4779e-01 1.K4 CD = 29.035(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.4464e-01 1.K4 CE = 41.807(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.1938e-01 1.K4 H = 8.586(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.0925e-01 1.K4 HA = 4.297(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.5107e-01 1.K4 HB2 = 1.741(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.7603e-01 1.K4 HB3 = 1.797(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.3280e-01 1.K4 HG2 = 1.415(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6259e-01 1.K4 HG3 = 1.475(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.5529e-01 1.K4 HD2 = 1.665(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.0259e-01 1.K4 HD3 = 1.665(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6765e-01 1.K4 HE2 = 2.962(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2505e-01 1.K4 HE3 = 2.962(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.9486e-01 1.K4 N = 122.449(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.1057e-01 1.T5 C = 174.354(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.1584e-01 1.T5 CA = 61.555(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.9737e-01 1.T5 CB = 69.949(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.9312e-01 1.T5 CG2 = 21.663(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1891e-01 1.T5 H = 8.219(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7298e-01 1.T5 HA = 4.293(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.2790e-01 1.T5 HB = 4.202(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.2275e-01 1.T5 HG21 = 1.190(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2790e-01 1.T5 HG22 = 1.190(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2790e-01 1.T5 HG23 = 1.190(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2790e-01 1.T5 N = 115.695(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.5383e-01 1.A6 C = 178.014(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.9764e-01 1.A6 CA = 52.781(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5612e-01 1.A6 CB = 19.125(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.4989e-01 1.A6 H = 8.505(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1122e-01 1.A6 HA = 4.312(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0592e-01 1.A6 HB1 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.A6 HB2 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.A6 HB3 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.A6 N = 125.923(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.4682e-01 1.S7 C = 174.783(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.2450e-01 1.S7 CA = 58.633(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6648e-01 1.S7 CB = 63.475(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2619e-01 1.S7 H = 8.365(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.8545e-01 1.S7 HA = 4.338(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.2259e-01 1.S7 HB2 = 3.796(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.3687e-01 1.S7 HB3 = 3.829(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.3801e-01 1.S7 N = 115.249(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.6960e-01 1.E8 C = 176.411(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.1391e-01 1.E8 CA = 56.678(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.5871e-01 1.E8 CB = 30.241(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.9316e-01 1.E8 CG = 36.172(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.5845e-01 1.E8 H = 8.390(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.1900e-01 1.E8 HA = 4.205(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.1260e-01 1.E8 HB2 = 1.891(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.3903e-01 1.E8 HB3 = 1.950(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.6193e-01 1.E8 HG2 = 2.136(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.2341e-01 1.E8 HG3 = 2.192(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.9206e-01 1.E8 N = 122.748(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5042e-01 1.H9 C = 175.167(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.6639e-01 1.H9 CA = 56.035(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.3370e-01 1.H9 CB = 29.938(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.8401e-01 1.H9 H = 8.431(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.7880e-01 1.H9 HA = 4.605(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.9072e-01 1.H9 HB2 = 3.072(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.3801e-01 1.H9 HB3 = 3.160(D), Expected = 3.04, Std = 0.3800, ChiSquare = 7.5216e-01 1.H9 N = 120.453(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.4872e-01 1.R10 C = 176.411(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.9961e-01 1.R10 CA = 56.306(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.4080e-01 1.R10 CB = 30.587(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5076e-01 1.R10 CG = 27.105(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.3027e-01 1.R10 CD = 43.170(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.9093e-01 1.R10 H = 8.419(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.6918e-01 1.R10 HA = 4.261(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.3243e-01 1.R10 HB2 = 1.747(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.7346e-01 1.R10 HB3 = 1.817(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.3869e-01 1.R10 HG2 = 1.583(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.6160e-01 1.R10 HG3 = 1.680(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.2927e-01 1.R10 HD2 = 3.166(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.4800e-01 1.R10 HD3 = 3.166(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.9961e-01 1.R10 N = 122.797(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.8736e-01 1.K11 C = 176.738(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.6092e-01 1.K11 CA = 56.514(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4290e-01 1.K11 CB = 32.857(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6997e-01 1.K11 CG = 24.785(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.2597e-01 1.K11 CD = 29.036(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.4390e-01 1.K11 CE = 41.982(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.1067e-01 1.K11 H = 8.482(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.2649e-01 1.K11 HA = 4.288(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6737e-01 1.K11 HB2 = 1.788(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.7447e-01 1.K11 HB3 = 1.788(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.5890e-01 1.K11 HG2 = 1.456(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.4082e-01 1.K11 HG3 = 1.456(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.0501e-01 1.K11 HD2 = 1.672(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7808e-01 1.K11 HD3 = 1.672(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.4346e-01 1.K11 HE2 = 2.967(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0462e-01 1.K11 HE3 = 2.967(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7564e-01 1.K11 N = 122.974(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0981e-01 1.S12 C = 174.495(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4207e-01 1.S12 CA = 58.115(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.7008e-01 1.S12 CB = 63.627(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0695e-01 1.S12 H = 8.410(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2561e-01 1.S12 HA = 4.469(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7806e-01 1.S12 HB2 = 3.820(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1033e-01 1.S12 HB3 = 3.878(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1740e-01 1.S12 N = 117.137(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0764e-01 1.S13 C = 174.332(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6702e-01 1.S13 CA = 58.187(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.9680e-01 1.S13 CB = 63.703(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.4774e-01 1.S13 H = 8.456(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.6547e-01 1.S13 HA = 4.467(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7407e-01 1.S13 HB2 = 3.875(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.8404e-01 1.S13 HB3 = 3.875(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.2623e-01 1.S13 N = 118.622(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.0583e-01 1.K14 C = 174.904(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8539e-01 1.K14 CA = 56.707(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.1205e-01 1.K14 CB = 31.595(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.0200e-01 1.K14 CG = 24.923(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.7670e-01 1.K14 CD = 29.083(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.0933e-01 1.K14 CE = 41.815(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.2712e-01 1.K14 H = 8.489(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.1825e-01 1.K14 HA = 4.478(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3641e-01 1.K14 HB2 = 1.775(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.8404e-01 1.K14 HB3 = 1.841(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.0835e-01 1.K14 HG2 = 1.415(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6259e-01 1.K14 HG3 = 1.511(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.6529e-01 1.K14 HD2 = 1.680(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.5035e-01 1.K14 HD3 = 1.680(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.1613e-01 1.K14 HE2 = 2.968(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0055e-01 1.K14 HE3 = 2.968(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7182e-01 1.K14 N = 124.176(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.0700e-01 1.P15 C = 178.173(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.4600e-01 1.P15 CA = 64.315(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.1697e-01 1.P15 CB = 31.675(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.8210e-01 1.P15 CG = 27.748(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.9592e-01 1.P15 CD = 50.419(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.2034e-01 1.P15 HA = 4.401(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.9758e-01 1.P15 HB2 = 2.302(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2589e-01 1.P15 HB3 = 1.849(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.7489e-01 1.P15 HG2 = 1.999(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.2386e-01 1.P15 HG3 = 2.048(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.5380e-01 1.P15 HD2 = 3.693(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.0222e-01 1.P15 HD3 = 3.795(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.3524e-01 1.I16 C = 177.393(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.2160e-01 1.I16 CA = 62.575(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.1879e-01 1.I16 CB = 37.900(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.1781e-01 1.I16 CG1 = 28.159(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.8927e-01 1.I16 CG2 = 17.387(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.1626e-01 1.I16 CD1 = 12.679(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.5293e-01 1.I16 H = 8.011(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9241e-01 1.I16 HA = 3.967(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.0368e-01 1.I16 HB = 1.921(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.2682e-01 1.I16 HG12 = 1.235(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.1043e-01 1.I16 HG13 = 1.526(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.1249e-01 1.I16 HG21 = 0.914(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.9380e-01 1.I16 HG22 = 0.914(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.9380e-01 1.I16 HG23 = 0.914(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.9380e-01 1.I16 HD11 = 0.867(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1904e-01 1.I16 HD12 = 0.867(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1904e-01 1.I16 HD13 = 0.867(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1904e-01 1.I16 N = 120.414(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.0693e-01 1.M17 C = 178.050(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.7093e-01 1.M17 CA = 56.959(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.0341e-01 1.M17 CB = 32.024(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.6629e-01 1.M17 CG = 32.129(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.2355e-01 1.M17 H = 8.335(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.0052e-01 1.M17 HA = 4.330(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.6763e-01 1.M17 HB2 = 2.084(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.7381e-01 1.M17 HB3 = 2.134(D), Expected = 1.99, Std = 0.3400, ChiSquare = 6.7191e-01 1.M17 HG2 = 2.549(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.1245e-01 1.M17 HG3 = 2.660(D), Expected = 2.39, Std = 0.3800, ChiSquare = 4.7738e-01 1.M17 HE1 = 1.863(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.5319e-01 1.M17 HE2 = 1.863(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.5319e-01 1.M17 HE3 = 1.863(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.5319e-01 1.M17 N = 122.411(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.1560e-01 1.E18 C = 177.835(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.2069e-01 1.E18 CA = 58.157(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8880e-01 1.E18 CB = 29.543(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8600e-01 1.E18 CG = 35.943(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.8839e-01 1.E18 H = 8.397(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0959e-01 1.E18 HA = 4.193(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.8943e-01 1.E18 HB2 = 2.030(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.6202e-01 1.E18 HB3 = 2.030(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.6193e-01 1.E18 HG2 = 2.298(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.9393e-01 1.E18 HG3 = 2.298(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.2729e-01 1.E18 N = 121.832(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.3845e-01 1.K19 C = 178.745(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.9257e-01 1.K19 CA = 58.846(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.8879e-01 1.K19 CB = 32.493(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.6749e-01 1.K19 CG = 25.202(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.8247e-01 1.K19 CD = 29.297(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.5501e-01 1.K19 CE = 41.982(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.1067e-01 1.K19 H = 8.124(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.1241e-01 1.K19 HA = 4.083(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7084e-01 1.K19 HB2 = 1.880(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.8916e-01 1.K19 HB3 = 1.880(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.0410e-01 1.K19 HG2 = 1.416(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.5957e-01 1.K19 HG3 = 1.528(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.2496e-01 1.K19 HD2 = 1.664(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.0610e-01 1.K19 HD3 = 1.664(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.7112e-01 1.K19 HE2 = 2.950(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.7454e-01 1.K19 HE3 = 2.950(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.4148e-01 1.K19 N = 121.347(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3721e-01 1.R20 C = 178.025(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.2628e-01 1.R20 CA = 58.201(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.3560e-01 1.R20 CB = 29.888(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.5725e-01 1.R20 CG = 27.334(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.1770e-01 1.R20 CD = 43.235(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.3208e-01 1.R20 H = 8.219(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7254e-01 1.R20 HA = 4.247(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.0827e-01 1.R20 HB2 = 1.897(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.9189e-01 1.R20 HB3 = 1.897(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.2464e-01 1.R20 HG2 = 1.657(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.4728e-01 1.R20 HG3 = 1.740(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.9041e-01 1.R20 HD2 = 3.182(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.9615e-01 1.R20 HD3 = 3.182(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.5247e-01 1.R20 N = 120.603(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.5731e-01 1.R21 C = 177.855(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.7657e-01 1.R21 CA = 59.726(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0067e-01 1.R21 CB = 30.215(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.9099e-01 1.R21 CG = 28.016(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.0180e-01 1.R21 CD = 43.333(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.4415e-01 1.R21 H = 8.245(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9346e-01 1.R21 HA = 3.908(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.9412e-01 1.R21 HB2 = 1.835(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.6763e-01 1.R21 HB3 = 1.913(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.8477e-01 1.R21 HG2 = 1.590(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.4095e-01 1.R21 HG3 = 1.693(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.9779e-01 1.R21 HD2 = 3.192(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.6418e-01 1.R21 HD3 = 3.192(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2345e-01 1.R21 N = 121.714(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.0385e-01 1.R22 C = 177.899(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.6326e-01 1.R22 CA = 58.541(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.4328e-01 1.R22 CB = 29.704(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.8626e-01 1.R22 CG = 27.030(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.8076e-01 1.R22 CD = 42.966(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.2552e-01 1.R22 H = 8.233(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9084e-01 1.R22 HA = 3.961(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.6115e-01 1.R22 HB2 = 1.884(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.2773e-01 1.R22 HB3 = 1.884(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.5787e-01 1.R22 HG2 = 1.694(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.4605e-01 1.R22 HG3 = 1.694(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.9539e-01 1.R22 HD2 = 3.179(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.0581e-01 1.R22 HD3 = 3.179(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.6124e-01 1.R22 N = 118.469(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.2646e-01 1.A23 C = 180.284(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.3233e-01 1.A23 CA = 54.815(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9758e-01 1.A23 CB = 18.025(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.9040e-01 1.A23 H = 7.962(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9161e-01 1.A23 HA = 4.205(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0052e-01 1.A23 HB1 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A23 HB2 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A23 HB3 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A23 N = 121.720(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.6970e-01 1.R24 C = 179.589(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.1735e-01 1.R24 CA = 59.291(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.7512e-01 1.R24 CB = 30.993(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.7280e-01 1.R24 H = 8.103(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2230e-01 1.R24 N = 119.603(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.4498e-01 1.I25 C = 177.372(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.2795e-01 1.I25 CA = 65.302(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.6832e-01 1.I25 CB = 38.216(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.3761e-01 1.I25 CG1 = 29.848(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.0315e-01 1.I25 CG2 = 16.521(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.5814e-01 1.I25 CD1 = 13.679(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.8147e-01 1.I25 H = 8.145(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.4263e-01 1.I25 HA = 3.662(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.5497e-01 1.I25 HB = 1.856(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.9327e-01 1.I25 HG21 = 0.810(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8223e-01 1.I25 HG22 = 0.810(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8223e-01 1.I25 HG23 = 0.810(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8223e-01 1.I25 HD11 = 0.824(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1951e-01 1.I25 HD12 = 0.824(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1951e-01 1.I25 HD13 = 0.824(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1951e-01 1.I25 N = 121.545(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.8416e-01 1.N26 C = 178.725(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.3586e-02 1.N26 CA = 56.205(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.5632e-01 1.N26 CB = 37.594(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.1665e-01 1.N26 H = 8.431(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.8515e-01 1.N26 HA = 4.407(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.6505e-01 1.N26 HB2 = 2.825(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.6141e-01 1.N26 HB3 = 2.855(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.5035e-01 1.N26 HD21 = 6.991(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.5451e-01 1.N26 HD22 = 7.640(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.0754e-01 1.N26 N = 117.894(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.9712e-01 1.N26 ND2 = 112.006(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3866e-01 1.E27 C = 179.243(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.2363e-01 1.E27 CA = 59.291(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.4565e-01 1.E27 CB = 29.101(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.9716e-01 1.E27 CG = 35.906(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.6389e-01 1.E27 H = 8.299(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.5810e-01 1.E27 HA = 4.205(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.1260e-01 1.E27 HB2 = 2.078(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8240e-01 1.E27 HB3 = 2.170(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.3386e-01 1.E27 HG2 = 2.319(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.1550e-01 1.E27 HG3 = 2.319(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.5380e-01 1.E27 N = 121.612(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8663e-01 1.S28 C = 176.283(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.3361e-01 1.S28 CA = 63.032(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.7243e-02 1.S28 H = 8.254(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6485e-01 1.S28 N = 116.604(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.2666e-01 1.L29 C = 178.897(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3548e-01 1.L29 CA = 58.116(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4126e-01 1.L29 CB = 41.576(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.9622e-01 1.L29 CG = 27.116(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.6002e-01 1.L29 CD1 = 25.932(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4590e-01 1.L29 CD2 = 23.511(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.5120e-01 1.L29 H = 8.693(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7627e-01 1.L29 HA = 3.962(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4624e-01 1.L29 HB2 = 1.520(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9124e-01 1.L29 HB3 = 1.945(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.3778e-01 1.L29 HG = 1.831(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.3069e-01 1.L29 HD11 = 0.752(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9430e-01 1.L29 HD12 = 0.752(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9430e-01 1.L29 HD13 = 0.752(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9430e-01 1.L29 HD21 = 0.825(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4322e-01 1.L29 HD22 = 0.825(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4322e-01 1.L29 HD23 = 0.825(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.4322e-01 1.L29 N = 121.925(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.8670e-01 1.S30 C = 177.381(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.0844e-01 1.S30 CA = 61.568(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.6887e-01 1.S30 CB = 62.527(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.8971e-01 1.S30 H = 7.823(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.3859e-01 1.S30 HA = 4.181(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.5476e-01 1.S30 HB2 = 4.052(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.9145e-01 1.S30 HB3 = 4.052(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.5437e-01 1.S30 N = 114.515(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.1608e-01 1.Q31 C = 178.904(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.8343e-01 1.Q31 CA = 58.679(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.2437e-01 1.Q31 CB = 28.669(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.7468e-01 1.Q31 CG = 33.897(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.0177e-01 1.Q31 H = 7.886(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.7132e-01 1.Q31 HA = 4.087(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7748e-01 1.Q31 HB2 = 2.318(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.8372e-01 1.Q31 HB3 = 2.318(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.8720e-01 1.Q31 HG2 = 2.401(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.6418e-01 1.Q31 HG3 = 2.638(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.3014e-01 1.Q31 HE21 = 6.809(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.3818e-01 1.Q31 HE22 = 7.558(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.2143e-01 1.Q31 N = 120.605(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.4257e-01 1.Q31 NE2 = 111.661(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.0329e-01 1.L32 C = 177.406(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3359e-01 1.L32 CA = 57.957(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7256e-01 1.L32 CB = 41.486(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6117e-01 1.L32 CD1 = 24.575(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2734e-01 1.L32 CD2 = 24.541(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.7272e-01 1.L32 H = 8.845(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.4407e-01 1.L32 HA = 3.953(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.3489e-01 1.L32 HB2 = 1.657(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.9005e-01 1.L32 HB3 = 1.657(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.0353e-01 1.L32 HD11 = 0.848(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2634e-01 1.L32 HD12 = 0.848(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2634e-01 1.L32 HD13 = 0.848(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2634e-01 1.L32 HD21 = 0.792(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L32 HD22 = 0.792(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L32 HD23 = 0.792(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L32 N = 120.488(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2499e-01 1.K33 C = 176.891(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.0013e-01 1.K33 CA = 60.535(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.0320e-01 1.K33 CB = 31.903(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.1826e-01 1.K33 H = 8.145(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.4021e-01 1.K33 HE2 = 2.865(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.7222e-01 1.K33 HE3 = 2.865(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.2198e-01 1.K33 N = 118.053(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.2664e-01 1.T34 C = 176.273(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.2479e-01 1.T34 CA = 66.367(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0934e-01 1.T34 CB = 68.902(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.1147e-01 1.T34 CG2 = 21.928(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.3345e-01 1.T34 H = 7.393(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.7190e-01 1.T34 HA = 3.812(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.7702e-01 1.T34 HB = 4.181(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.7341e-01 1.T34 HG21 = 1.214(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4765e-01 1.T34 HG22 = 1.214(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4765e-01 1.T34 HG23 = 1.214(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4765e-01 1.T34 N = 112.948(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.0277e-01 1.L35 C = 179.994(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.2922e-01 1.L35 CA = 58.096(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4506e-01 1.L35 CB = 43.107(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7161e-01 1.L35 CD1 = 27.686(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.2124e-02 1.L35 CD2 = 23.473(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.3430e-01 1.L35 H = 8.005(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2923e-01 1.L35 HA = 4.066(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.8890e-01 1.L35 HG = 1.756(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.5600e-01 1.L35 HD11 = 0.899(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9463e-01 1.L35 HD12 = 0.899(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9463e-01 1.L35 HD13 = 0.899(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9463e-01 1.L35 HD21 = 0.817(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6418e-01 1.L35 HD22 = 0.817(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6418e-01 1.L35 HD23 = 0.817(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6418e-01 1.L35 N = 120.435(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.1482e-01 1.I36 C = 176.957(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.6424e-01 1.I36 CA = 60.979(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.1386e-01 1.I36 CB = 37.229(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.8796e-01 1.I36 CG1 = 28.534(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.2380e-01 1.I36 CG2 = 19.083(D), Expected = 17.53, Std = 1.3600, ChiSquare = 2.5349e-01 1.I36 CD1 = 13.754(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.4617e-01 1.I36 H = 8.847(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.0438e-01 1.I36 HA = 3.934(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.6045e-01 1.I36 HB = 1.791(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.6974e-01 1.I36 HG12 = 1.266(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.7208e-01 1.I36 HG13 = 1.335(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.2359e-01 1.I36 HG21 = 0.860(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3888e-01 1.I36 HG22 = 0.860(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3888e-01 1.I36 HG23 = 0.860(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3888e-01 1.I36 HD11 = 0.715(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0394e-01 1.I36 HD12 = 0.715(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0394e-01 1.I36 HD13 = 0.715(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0394e-01 1.I36 N = 120.041(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.4023e-01 1.L37 C = 179.562(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.9395e-01 1.L37 CA = 58.035(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5688e-01 1.L37 CB = 40.219(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.6604e-01 1.L37 CD1 = 26.023(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1250e-01 1.L37 CD2 = 22.533(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.7220e-01 1.L37 H = 7.944(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5994e-01 1.L37 HA = 3.909(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.8186e-01 1.L37 HB2 = 1.320(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.9369e-01 1.L37 HB3 = 1.862(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.4211e-01 1.L37 HD11 = 0.746(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01 1.L37 HD12 = 0.746(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01 1.L37 HD13 = 0.746(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01 1.L37 HD21 = 0.602(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L37 HD22 = 0.602(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L37 HD23 = 0.602(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L37 N = 121.236(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.7288e-01 1.D38 C = 178.858(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.6015e-01 1.D38 CA = 56.964(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.6263e-01 1.D38 CB = 40.822(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.7144e-01 1.D38 H = 7.844(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.2172e-01 1.D38 HA = 4.458(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.7997e-01 1.D38 HB2 = 2.592(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.2250e-01 1.D38 HB3 = 2.766(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.0501e-01 1.D38 N = 117.983(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.8961e-01 1.A39 C = 179.354(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.4860e-01 1.A39 CA = 54.396(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.2586e-01 1.A39 CB = 17.785(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.0324e-01 1.A39 H = 7.869(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.8118e-01 1.A39 HA = 4.086(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.9251e-01 1.A39 HB1 = 1.244(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A39 HB2 = 1.244(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A39 HB3 = 1.244(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A39 N = 122.425(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2011e-01 1.L40 C = 176.661(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.6803e-01 1.L40 CA = 54.642(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.4612e-01 1.L40 CB = 41.957(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5106e-01 1.L40 CG = 26.062(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.1393e-01 1.L40 CD1 = 22.525(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.6743e-01 1.L40 CD2 = 22.525(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.6969e-01 1.L40 H = 7.669(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8810e-01 1.L40 HA = 4.222(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.3483e-01 1.L40 HB2 = 1.613(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.9296e-01 1.L40 HB3 = 1.613(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.9615e-01 1.L40 HG = 1.559(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.8196e-01 1.L40 HD11 = 0.757(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8006e-01 1.L40 HD12 = 0.757(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8006e-01 1.L40 HD13 = 0.757(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8006e-01 1.L40 HD21 = 0.757(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.L40 HD22 = 0.757(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.L40 HD23 = 0.757(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.L40 N = 116.489(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.6846e-01 1.K41 C = 176.651(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9561e-01 1.K41 CA = 57.100(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.4564e-01 1.K41 CB = 30.249(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.5343e-01 1.K41 CG = 24.732(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.8880e-01 1.K41 CD = 28.974(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8966e-01 1.K41 CE = 42.404(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.3077e-01 1.K41 H = 7.806(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2217e-01 1.K41 HA = 4.058(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.2993e-01 1.K41 HB2 = 1.911(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.0028e-01 1.K41 HB3 = 1.911(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.2652e-01 1.K41 HG2 = 1.380(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.6932e-01 1.K41 HG3 = 1.380(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.1468e-01 1.K41 HE2 = 2.966(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0870e-01 1.K41 HE3 = 2.966(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7948e-01 1.K41 N = 118.229(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.5429e-01 1.K42 C = 176.163(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.1149e-01 1.K42 CA = 55.658(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.5702e-01 1.K42 CB = 33.462(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0578e-01 1.K42 CG = 24.834(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.6048e-01 1.K42 CD = 28.699(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0904e-01 1.K42 CE = 41.851(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.6207e-01 1.K42 H = 8.249(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2167e-01 1.K42 HA = 4.278(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8549e-01 1.K42 HB2 = 1.617(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.1440e-01 1.K42 HB3 = 1.617(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.4871e-01 1.K42 HG2 = 1.339(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0509e-01 1.K42 HG3 = 1.339(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6866e-01 1.K42 HD2 = 1.538(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4346e-01 1.K42 HD3 = 1.538(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.7808e-01 1.K42 HE2 = 2.903(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.2871e-01 1.K42 HE3 = 2.903(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.7208e-01 1.K42 N = 119.380(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5779e-01 1.D43 C = 177.001(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.3128e-01 1.D43 CA = 54.192(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0621e-01 1.D43 CB = 41.383(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5619e-01 1.D43 H = 8.350(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.4502e-01 1.D43 HA = 4.601(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.7258e-01 1.D43 HB2 = 2.659(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.1451e-01 1.D43 HB3 = 2.743(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.6690e-01 1.D43 N = 120.812(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6652e-01 1.S44 C = 175.643(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.5200e-01 1.S44 CA = 59.636(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.5812e-01 1.S44 CB = 63.237(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.0364e-01 1.S44 H = 8.608(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7826e-01 1.S44 HA = 4.199(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.8237e-01 1.S44 HB2 = 3.864(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.4897e-01 1.S44 HB3 = 3.864(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.5865e-01 1.S44 N = 119.061(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.2949e-01 1.S45 C = 175.275(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.0334e-01 1.S45 CA = 59.700(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.3591e-01 1.S45 CB = 63.243(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.0666e-01 1.S45 H = 8.514(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9165e-01 1.S45 HA = 4.335(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.1698e-01 1.S45 HB2 = 3.878(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.9362e-01 1.S45 HB3 = 3.939(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.4168e-01 1.S45 N = 118.325(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.6126e-01 1.R46 C = 176.223(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.2660e-01 1.R46 CA = 56.368(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.6185e-01 1.R46 CB = 30.148(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.6293e-01 1.R46 CG = 27.047(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.9195e-01 1.R46 CD = 43.095(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.4112e-01 1.R46 H = 7.965(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.5212e-01 1.R46 HA = 4.231(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8076e-01 1.R46 HB2 = 1.755(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.9686e-01 1.R46 HB3 = 1.755(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.8575e-01 1.R46 HG2 = 1.480(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.3888e-01 1.R46 HG3 = 1.480(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.3609e-01 1.R46 HD2 = 3.120(D), Expected = 3.12, Std = 0.2400, ChiSquare = 1.0000e+00 1.R46 HD3 = 3.120(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.3868e-01 1.R46 N = 121.317(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8827e-01 1.H47 C = 175.122(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.4819e-01 1.H47 CA = 55.935(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.0008e-01 1.H47 CB = 29.974(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.9775e-01 1.H47 H = 8.036(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.6418e-01 1.H47 HA = 4.663(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.0190e-01 1.H47 HB2 = 2.933(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.4273e-01 1.H47 HB3 = 3.222(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.3198e-01 1.H47 N = 118.894(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.4226e-01 1.S48 C = 174.559(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.7171e-01 1.S48 CA = 59.297(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.8044e-01 1.S48 CB = 63.522(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5100e-01 1.S48 H = 8.029(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.7053e-01 1.S48 HA = 4.313(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.7631e-01 1.S48 HB2 = 3.835(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.5715e-01 1.S48 HB3 = 3.835(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.5570e-01 1.S48 N = 116.302(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.9501e-01 1.K49 C = 175.929(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.2221e-01 1.K49 CA = 55.918(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.3900e-01 1.K49 CB = 32.143(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.1624e-01 1.K49 CG = 24.602(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.9883e-01 1.K49 CD = 28.974(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8966e-01 1.K49 CE = 42.197(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.0811e-01 1.K49 H = 8.394(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3386e-01 1.K49 HA = 4.336(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8076e-01 1.K49 HB2 = 1.764(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.4897e-01 1.K49 HB3 = 1.764(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.2917e-01 1.K49 HG2 = 1.362(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.7545e-01 1.K49 HG3 = 1.362(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6582e-01 1.K49 HD2 = 1.643(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.8076e-01 1.K49 HD3 = 1.643(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.4504e-01 1.K49 HE2 = 2.938(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.2452e-01 1.K49 HE3 = 2.938(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.8866e-01 1.K49 N = 122.545(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.9170e-01 1.L50 C = 176.575(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3398e-01 1.L50 CA = 54.697(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.6477e-01 1.L50 CB = 43.481(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.3337e-01 1.L50 CG = 26.652(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.0736e-01 1.L50 CD1 = 26.206(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.5000e-01 1.L50 CD2 = 23.968(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.6153e-01 1.L50 H = 7.943(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5882e-01 1.L50 HA = 4.402(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6150e-01 1.L50 HB2 = 1.373(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.8577e-01 1.L50 HB3 = 1.608(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.0689e-01 1.L50 HG = 1.644(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.8470e-01 1.L50 HD11 = 0.843(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3978e-01 1.L50 HD12 = 0.843(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3978e-01 1.L50 HD13 = 0.843(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3978e-01 1.L50 HD21 = 0.809(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8530e-01 1.L50 HD22 = 0.809(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8530e-01 1.L50 HD23 = 0.809(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8530e-01 1.L50 N = 123.393(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9426e-01 1.E51 C = 177.445(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.6809e-01 1.E51 CA = 54.962(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5922e-01 1.E51 CB = 31.245(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.7274e-01 1.E51 CG = 36.501(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.4248e-01 1.E51 H = 9.136(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.7191e-01 1.E51 HA = 4.551(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.6286e-01 1.E51 HB2 = 2.008(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.5443e-01 1.E51 HB3 = 2.356(D), Expected = 1.99, Std = 0.2300, ChiSquare = 1.1154e-01 1.E51 HG2 = 2.344(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.2455e-01 1.E51 HG3 = 2.379(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.5763e-01 1.E51 N = 123.357(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4004e-01 1.K52 C = 177.908(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2608e-01 1.K52 CA = 61.105(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.8941e-02 1.K52 CB = 32.423(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3665e-01 1.K52 CG = 24.964(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.4779e-01 1.K52 CD = 29.430(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.6343e-01 1.K52 CE = 41.891(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.9903e-01 1.K52 H = 8.858(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.6557e-01 1.K52 HA = 3.830(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.1731e-01 1.K52 HB2 = 1.863(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.3989e-01 1.K52 HB3 = 1.863(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.4871e-01 1.K52 HG2 = 1.340(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0814e-01 1.K52 HG3 = 1.527(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.2729e-01 1.K52 HD2 = 1.707(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.5928e-01 1.K52 HD3 = 1.707(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.2671e-01 1.K52 HE2 = 2.934(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.4126e-01 1.K52 HE3 = 2.934(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.0448e-01 1.K52 N = 122.655(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.7030e-01 1.A53 C = 179.758(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.4343e-01 1.A53 CA = 55.456(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4212e-01 1.A53 CB = 17.839(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2224e-01 1.A53 H = 9.131(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.2074e-01 1.A53 HA = 3.892(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.0295e-01 1.A53 HB1 = 1.278(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A53 HB2 = 1.278(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A53 HB3 = 1.278(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A53 N = 118.008(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.4017e-01 1.D54 C = 178.104(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.3020e-01 1.D54 CA = 57.088(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.3749e-01 1.D54 CB = 41.728(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.0066e-01 1.D54 H = 7.052(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.0085e-02 1.D54 HA = 4.346(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.4576e-01 1.D54 HB2 = 2.699(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.3563e-01 1.D54 HB3 = 2.902(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.8743e-01 1.D54 N = 114.744(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.2600e-01 1.I55 C = 179.567(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.2875e-02 1.I55 CA = 64.201(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.3365e-01 1.I55 CB = 37.514(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.8062e-01 1.I55 CG1 = 28.992(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.4541e-01 1.I55 CG2 = 17.262(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.4378e-01 1.I55 CD1 = 12.868(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.3647e-01 1.I55 H = 7.983(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.6228e-01 1.I55 HA = 3.592(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.9372e-01 1.I55 HB = 1.989(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.7110e-01 1.I55 HG12 = 0.984(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.5930e-01 1.I55 HG13 = 0.984(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.1536e-01 1.I55 HG21 = 0.758(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.6455e-01 1.I55 HG22 = 0.758(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.6455e-01 1.I55 HG23 = 0.758(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.6455e-01 1.I55 HD11 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I55 HD12 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I55 HD13 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I55 N = 119.398(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2997e-01 1.L56 C = 178.312(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.0434e-01 1.L56 CA = 58.588(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.6349e-01 1.L56 CB = 41.727(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5648e-01 1.L56 CD1 = 26.548(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.5027e-01 1.L56 CD2 = 22.806(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.6431e-01 1.L56 H = 8.171(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2768e-01 1.L56 HA = 3.931(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.0786e-01 1.L56 HD11 = 0.861(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9179e-01 1.L56 HD12 = 0.861(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9179e-01 1.L56 HD13 = 0.861(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9179e-01 1.L56 HD21 = 0.681(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6582e-01 1.L56 HD22 = 0.681(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6582e-01 1.L56 HD23 = 0.681(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6582e-01 1.L56 N = 120.930(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1152e-01 1.E57 C = 180.151(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.2460e-02 1.E57 CA = 59.864(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.2352e-01 1.E57 CB = 29.364(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0723e-01 1.E57 CG = 37.035(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.3698e-01 1.E57 H = 7.984(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.5758e-01 1.E57 HA = 3.917(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.1668e-01 1.E57 HB2 = 1.994(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.0147e-01 1.E57 HB3 = 2.265(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.3183e-01 1.E57 HG2 = 2.297(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.9770e-01 1.E57 HG3 = 2.543(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.8292e-01 1.E57 N = 119.314(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.9679e-01 1.M58 C = 178.488(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.6946e-01 1.M58 CA = 59.083(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.8247e-01 1.M58 CB = 33.883(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.9014e-01 1.M58 CG = 32.422(D), Expected = 32.01, Std = 1.2400, ChiSquare = 7.3969e-01 1.M58 H = 8.639(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.2760e-01 1.M58 HA = 4.033(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.3221e-01 1.M58 HG2 = 2.545(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.2098e-01 1.M58 HG3 = 2.713(D), Expected = 2.39, Std = 0.3800, ChiSquare = 3.9533e-01 1.M58 N = 118.669(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.9060e-01 1.T59 C = 175.659(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.2491e-01 1.T59 CA = 68.029(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.4906e-02 1.T59 CB = 67.595(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.9026e-01 1.T59 CG2 = 22.295(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.0211e-01 1.T59 H = 7.946(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3536e-01 1.T59 HA = 3.853(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.0602e-01 1.T59 HB = 4.448(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.9955e-01 1.T59 HG21 = 1.169(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9966e-01 1.T59 HG22 = 1.169(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9966e-01 1.T59 HG23 = 1.169(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9966e-01 1.T59 N = 118.733(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.8551e-01 1.V60 C = 177.078(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.4286e-01 1.V60 CA = 67.381(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7240e-02 1.V60 CB = 32.168(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.5355e-01 1.V60 CG1 = 24.532(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.5302e-02 1.V60 CG2 = 20.997(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.6612e-01 1.V60 H = 8.089(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.6418e-01 1.V60 HA = 3.311(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.2964e-01 1.V60 HB = 2.165(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.6318e-01 1.V60 HG11 = 1.095(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0809e-01 1.V60 HG12 = 1.095(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0809e-01 1.V60 HG13 = 1.095(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0809e-01 1.V60 HG21 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V60 HG22 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V60 HG23 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V60 N = 122.083(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3546e-01 1.K61 C = 178.617(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.2291e-01 1.K61 CA = 60.014(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.6370e-01 1.K61 CB = 32.336(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.9868e-01 1.K61 CG = 25.447(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2207e-01 1.K61 CD = 29.410(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.7692e-01 1.K61 H = 7.785(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.9968e-01 1.K61 HA = 3.835(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.2284e-01 1.K61 HB2 = 1.891(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.5704e-01 1.K61 HB3 = 1.891(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.7598e-01 1.K61 HG2 = 1.408(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.8380e-01 1.K61 HG3 = 1.568(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.3623e-01 1.K61 HD2 = 1.676(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.6418e-01 1.K61 HD3 = 1.676(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.2975e-01 1.K61 HE2 = 2.945(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.9532e-01 1.K61 HE3 = 2.945(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.6108e-01 1.K61 N = 117.409(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.3415e-01 1.H62 C = 177.356(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.8505e-01 1.H62 CA = 59.368(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.1761e-01 1.H62 CB = 32.047(D), Expected = 30.24, Std = 2.0700, ChiSquare = 3.8269e-01 1.H62 H = 8.055(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.8558e-01 1.H62 HA = 4.513(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.2153e-01 1.H62 HB2 = 3.102(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.9557e-01 1.H62 HB3 = 3.177(D), Expected = 3.04, Std = 0.3800, ChiSquare = 7.1845e-01 1.H62 N = 118.731(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.1052e-01 1.L63 C = 180.158(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.0960e-01 1.L63 CA = 57.927(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7876e-01 1.L63 CB = 41.748(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.6499e-01 1.L63 H = 8.450(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.3502e-01 1.L63 HD11 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L63 HD12 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L63 HD13 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L63 HD21 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L63 HD22 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L63 HD23 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L63 N = 117.189(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.3104e-01 1.R64 C = 178.875(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.2464e-01 1.R64 CA = 59.667(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0980e-01 1.R64 CB = 29.542(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.2687e-01 1.R64 CG = 28.348(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.4296e-01 1.R64 CD = 43.420(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.6765e-01 1.R64 H = 8.616(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3763e-01 1.R64 HA = 3.901(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.8573e-01 1.R64 HB2 = 1.861(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.9258e-01 1.R64 HB3 = 1.861(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.1831e-01 1.R64 HD2 = 3.122(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.9335e-01 1.R64 HD3 = 3.122(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.3257e-01 1.R64 N = 119.542(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.3247e-01 1.N65 C = 177.824(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.5363e-01 1.N65 CA = 55.393(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.2431e-01 1.N65 CB = 37.874(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.2921e-01 1.N65 H = 7.935(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.2032e-01 1.N65 HA = 4.478(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.9380e-01 1.N65 HB2 = 2.850(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.9733e-01 1.N65 HB3 = 3.036(D), Expected = 2.75, Std = 0.3300, ChiSquare = 3.8612e-01 1.N65 HD21 = 7.931(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.2612e-01 1.N65 HD22 = 6.870(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.8162e-01 1.N65 N = 118.676(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.4975e-01 1.N65 ND2 = 112.593(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.4387e-01 1.L66 C = 178.707(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.8585e-01 1.L66 CA = 56.705(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.1048e-01 1.L66 CB = 41.918(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.3483e-01 1.L66 CG = 26.145(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.6376e-01 1.L66 CD1 = 25.472(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.3624e-01 1.L66 CD2 = 22.386(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.2767e-01 1.L66 H = 7.890(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.0092e-01 1.L66 HA = 4.045(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.5848e-01 1.L66 HB2 = 1.556(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.7381e-01 1.L66 HB3 = 1.696(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.2492e-01 1.L66 HG = 1.393(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.2293e-01 1.L66 HD11 = 0.585(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L66 HD12 = 0.585(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L66 HD13 = 0.585(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L66 HD21 = 0.682(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6854e-01 1.L66 HD22 = 0.682(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6854e-01 1.L66 HD23 = 0.682(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6854e-01 1.L66 N = 119.885(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.1257e-01 1.Q67 C = 176.562(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.9718e-01 1.Q67 CA = 57.055(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.2071e-01 1.Q67 CB = 28.937(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.8944e-01 1.Q67 CG = 34.182(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.0381e-01 1.Q67 H = 7.683(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.6273e-01 1.Q67 HA = 4.149(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.8332e-01 1.Q67 HB2 = 2.081(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.0132e-01 1.Q67 HB3 = 2.152(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.3733e-01 1.Q67 HG2 = 2.315(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.8523e-01 1.Q67 HG3 = 2.493(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.8393e-01 1.Q67 HE21 = 6.872(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.1348e-01 1.Q67 HE22 = 7.532(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.4457e-01 1.Q67 N = 118.288(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.5632e-01 1.Q67 NE2 = 111.598(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.7435e-01 1.R68 C = 175.928(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.1232e-01 1.R68 CA = 56.467(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9564e-01 1.R68 CB = 30.459(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9523e-01 1.R68 CG = 27.092(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2167e-01 1.R68 CD = 43.397(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.8768e-01 1.R68 H = 7.786(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.5672e-01 1.R68 HA = 4.238(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.9278e-01 1.R68 HB2 = 1.863(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.8688e-01 1.R68 HB3 = 1.863(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.1298e-01 1.R68 HG2 = 1.790(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.1518e-01 1.R68 HG3 = 1.790(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.8865e-01 1.R68 HD2 = 3.194(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.5783e-01 1.R68 HD3 = 3.194(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.1770e-01 1.R68 N = 119.664(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.5755e-01 1.A69 C = 176.753(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.4309e-01 1.A69 CA = 52.465(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.3317e-01 1.A69 CB = 19.023(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9433e-01 1.A69 H = 8.017(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6037e-01 1.A69 HA = 4.308(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.1313e-01 1.A69 HB1 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A69 HB2 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A69 HB3 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A69 N = 124.562(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0672e-01 1.Q70 C = 180.615(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7266e-02 1.Q70 CA = 57.324(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.2459e-01 1.Q70 CB = 30.359(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.2067e-01 1.Q70 CG = 34.330(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.0759e-01 1.Q70 H = 7.860(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.4175e-01 1.Q70 HA = 4.102(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.0260e-01 1.Q70 HB2 = 1.912(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.8095e-01 1.Q70 HB3 = 1.912(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.9971e-01 1.Q70 HG2 = 2.097(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.0885e-01 1.Q70 HG3 = 2.309(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.4776e-01 1.Q70 HE21 = 6.858(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.9594e-01 1.Q70 HE22 = 7.561(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.1887e-01 1.Q70 N = 124.520(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.9840e-01 1.Q70 NE2 = 112.689(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.3396e-01