Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 K 0.33 R 0.19 G 0.02 C Shift Assignments>> CA :: 58.046 CB :: 34.102 CG :: 25.042 CD :: 29.896 CE :: 42.838 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 :: 8.402(D) HG3 :: 1.376 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 :: 124.577(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 177.132(D) CA :: 63.529(D) CB :: 32.476(D) CG :: 27.775(D) CD :: 51.064(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 :: 4.510(D) HB2 :: 2.309(D) HB3 :: 1.916(D) HG2 :: 2.045(D) HG3 :: 2.045(D) HD2 :: 3.885(D) HD3 :: 3.659(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.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 176.423(D) CA :: 62.873(D) CB :: 33.455(D) CG1 :: 21.324(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 :: 8.201(D) HA :: 4.140(D) HB :: 2.108(D) HG11 :: 0.988(D) HG12 :: 0.988(D) HG13 :: 0.988(D) HG21 :: 0.988(D) HG22 :: 0.988(D) HG23 :: 0.988(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 :: 120.488(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.687(D) CA :: 58.375(D) CB :: 64.295(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.276(D) HA :: 4.487(D) HB2 :: 3.857(D) HB3 :: 3.857(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 :: 119.000(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.38 R 0.23 K 0.16 C 0.16 G 0.04 C Shift Assignments>> C :: 177.406(D) CA :: 55.766(D) CB :: 43.132(D) CD1 :: 25.588(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 :: 8.238(D) HA :: 4.397(D) HB2 :: 1.605(D) HB3 :: 1.605(D) HD11 :: 0.926(D) HD12 :: 0.926(D) HD13 :: 0.926(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 :: 124.704(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.321(D) CA :: 58.718(D) CB :: 64.295(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.148(D) HA :: 4.438(D) HB2 :: 3.816(D) HB3 :: 3.816(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 :: 115.960(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 175.532(D) CA :: 58.335(D) CB :: 39.474(D) CD1 :: 133.600(D) CE1 :: 118.588(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.915(D) HA :: 4.585(D) HB2 :: 3.085(D) HB3 :: 2.945(D) HD1 :: 7.112(D) HD2 :: 7.112(D) HE1 :: 6.835(D) HE2 :: 6.835(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.884(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.38 G 0.14 K 0.02 C Shift Assignments>> C :: 175.898(D) CA :: 56.048(D) CB :: 31.492(D) CG :: 27.307(D) CD :: 43.957(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 :: 8.117(D) HA :: 4.337(D) HB2 :: 1.837(D) HB3 :: 1.737(D) HG2 :: 1.539(D) HG3 :: 1.539(D) HD2 :: 3.167(D) HD3 :: 3.167(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 :: 121.977(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.C11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.36 N 0.2 L 0.18 F 0.07 C 0.05 K 0.05 Y 0.05 HN Overlap>> 2.M26 2.M26 C Shift Assignments>> C :: 177.771(D) CA :: 53.192(D) CB :: 40.897(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.127(D) HA :: 4.984(D) HB2 :: 3.164(D) HB3 :: 2.737(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.209(D) Ave N Shift Values>> N :: 120.17(4.64) 1.P12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> CA :: 65.478(D) CB :: 32.904(D) CG :: 27.900(D) CD :: 51.251(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 :: 4.321(D) HB2 :: 2.318(D) HB3 :: 1.883(D) HG2 :: 2.031(D) HG3 :: 2.031(D) HD2 :: 3.865(D) HD3 :: 3.865(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.C13 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate C Shift Assignments>> C :: 174.618(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.633(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 114.595(D) Ave N Shift Values>> N :: 120.17(4.64) 1.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 R 0.41 G 0.12 K 0.02 HN Overlap>> 2.E28 2.E28 C Shift Assignments>> C :: 175.098(D) CA :: 57.370(D) CB :: 31.631(D) CG :: 27.227(D) CD :: 43.865(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 :: 8.236(D) HA :: 4.067(D) HB2 :: 1.572(D) HB3 :: 1.572(D) HG2 :: 1.331(D) HG3 :: 1.295(D) HD2 :: 3.062(D) HD3 :: 3.062(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 :: 122.779(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.F15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.47 F 0.36 C 0.16 C Shift Assignments>> C :: 174.162(D) CA :: 56.289(D) CB :: 41.320(D) CD1 :: 132.565(D) CE1 :: 132.047(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.571(D) HA :: 4.510(D) HB2 :: 3.084(D) HB3 :: 2.807(D) HD1 :: 7.224(D) HD2 :: 7.224(D) HE1 :: 7.326(D) HE2 :: 7.326(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.797(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.43 Y 0.41 C 0.15 HN Overlap>> 2.F31 2.F31 C Shift Assignments>> C :: 175.441(D) CA :: 55.767(D) CB :: 41.320(D) CD1 :: 132.047(D) CE1 :: 131.789(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.084(D) HA :: 4.767(D) HB2 :: 2.898(D) HB3 :: 2.775(D) HD1 :: 7.022(D) HD2 :: 7.022(D) HE1 :: 7.324(D) HE2 :: 7.324(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.930(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.38 M 0.16 Q 0.01 I 0.01 K 0.01 C Shift Assignments>> C :: 176.857(D) CA :: 56.289(D) CB :: 31.173(D) CG :: 36.818(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 :: 8.815(D) HA :: 4.579(D) HB2 :: 2.000(D) HB3 :: 2.155(D) HG2 :: 2.392(D) HG3 :: 2.320(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 :: 122.929(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.497(D) CA :: 59.328(D) CB :: 64.515(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.751(D) HA :: 4.762(D) HB2 :: 3.911(D) HB3 :: 3.782(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 :: 118.860(D) Ave N Shift Values>> N :: 116.28(3.52) 1.H19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.35 W 0.35 C 0.28 C Shift Assignments>> C :: 174.618(D) CA :: 56.449(D) CB :: 30.214(D) CD2 :: 120.400(D) CE1 :: 138.518(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 :: 8.761(D) HA :: 4.832(D) HB2 :: 3.203(D) HB3 :: 3.203(D) HD2 :: 7.090(D) HE1 :: 7.836(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 :: 120.535(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 C 0.4 C Shift Assignments>> C :: 174.436(D) CA :: 62.167(D) CB :: 34.426(D) CG1 :: 22.445(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 :: 7.085(D) HA :: 4.160(D) HB :: 1.936(D) HG11 :: 0.899(D) HG12 :: 0.899(D) HG13 :: 0.899(D) HG21 :: 0.899(D) HG22 :: 0.899(D) HG23 :: 0.899(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 :: 120.872(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 M 0.03 C 0.01 C Shift Assignments>> C :: 177.657(D) CA :: 51.193(D) CB :: 19.790(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.521(D) HA :: 4.367(D) HB1 :: 1.358(D) HB2 :: 1.358(D) HB3 :: 1.358(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.339(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R22 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.46 R 0.31 G 0.2 C Shift Assignments>> C :: 178.365(D) CA :: 59.379(D) CB :: 29.572(D) CG :: 26.984(D) CD :: 44.132(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 :: 7.790(D) HA :: 2.451(S) HB2 :: 1.043(D) HB3 :: 0.410(S) HG2 :: 1.162(D) HG3 :: 0.828(D) HD2 :: 2.897(D) HD3 :: 2.897(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 :: 124.365(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) SRO Rule Breaks>> (HA > HD2 : 0.9912) 1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.66 M 0.29 C 0.02 I 0.01 HN Overlap>> 1.E62 2.N37 1.E62 2.N37 C Shift Assignments>> C :: 178.000(D) CA :: 54.100(D) CB :: 18.713(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.120(D) HA :: 4.060(D) HB1 :: 1.293(D) HB2 :: 1.293(D) HB3 :: 1.293(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.156(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 N 0.27 L 0.15 F 0.06 C 0.05 Y 0.05 K 0.02 C Shift Assignments>> C :: 174.938(D) CA :: 52.869(D) CB :: 40.573(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 :: 7.707(D) HA :: 5.010(D) HB2 :: 3.087(D) HB3 :: 2.663(D) HD21 :: 7.590(D) HD22 :: 7.089(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 :: 112.819(D) ND2 :: 111.993(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.63 V 0.36 C Shift Assignments>> C :: 175.829(D) CA :: 59.870(D) CB :: 35.396(D) CG1 :: 22.432(D) CG2 :: 21.807(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 :: 7.489(D) HA :: 4.888(D) HB :: 1.743(D) HG11 :: 0.899(D) HG12 :: 0.899(D) HG13 :: 0.899(D) HG21 :: 0.744(D) HG22 :: 0.744(D) HG23 :: 0.744(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 :: 119.721(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.26 R 0.24 C Shift Assignments>> C :: 176.606(D) CA :: 58.977(D) CB :: 34.567(D) CG :: 25.759(D) CD :: 30.359(D) CE :: 42.191(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 :: 9.480(D) HA :: 4.353(D) HB2 :: 1.690(D) HB3 :: 1.307(D) HG2 :: 1.398(D) HG3 :: 1.343(D) HD2 :: 1.659(D) HD3 :: 1.659(D) HE2 :: 3.031(D) HE3 :: 3.031(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 :: 127.843(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 W 0.33 H 0.32 C Shift Assignments>> C :: 178.434(D) CA :: 55.406(D) CB :: 32.480(D) CD2 :: 123.763(D) CE1 :: 138.518(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 :: 7.237(D) HA :: 4.979(D) HB2 :: 3.633(D) HB3 :: 3.093(D) HD2 :: 6.608(D) HE1 :: 7.804(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 :: 109.556(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 L 0.31 C 0.12 A 0.01 HN Overlap>> 2.S11 2.S11 C Shift Assignments>> C :: 175.510(D) CA :: 53.480(D) CB :: 45.235(D) CG :: 26.653(D) CD1 :: 26.013(D) CD2 :: 24.187(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 :: 8.189(D) HA :: 5.190(D) HB2 :: 1.708(D) HB3 :: 1.259(D) HG :: 1.491(D) HD11 :: 0.565(D) HD12 :: 0.565(D) HD13 :: 0.565(D) HD21 :: 0.785(D) HD22 :: 0.785(D) HD23 :: 0.785(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 :: 117.260(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 C 0.38 R 0.21 C Shift Assignments>> C :: 174.801(D) CA :: 55.165(D) CB :: 35.253(D) CG :: 25.559(D) CD :: 29.925(D) CE :: 41.867(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 :: 9.572(D) HA :: 5.372(D) HB2 :: 1.553(D) HB3 :: 1.553(D) HG2 :: 1.010(D) HG3 :: 1.255(D) HD2 :: 1.032(D) HD3 :: 0.991(D) HE2 :: 2.555(D) HE3 :: 2.421(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 :: 123.488(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.61 C 0.37 C Shift Assignments>> C :: 176.949(D) CA :: 60.542(D) CB :: 39.600(D) CG1 :: 27.631(D) CG2 :: 18.698(D) CD1 :: 14.041(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 :: 9.136(D) HA :: 4.924(D) HB :: 1.847(D) HG12 :: 1.509(D) HG13 :: 1.509(D) HG21 :: 0.948(D) HG22 :: 0.948(D) HG23 :: 0.948(D) HD11 :: 0.784(D) HD12 :: 0.784(D) HD13 :: 0.784(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 :: 123.846(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.25 G 0.07 A 0.02 C Shift Assignments>> C :: 176.012(D) CA :: 55.366(D) CB :: 43.180(D) CD1 :: 25.808(D) CD2 :: 23.425(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 :: 8.805(D) HA :: 4.535(D) HB2 :: 2.338(D) HB3 :: 1.958(D) HD11 :: 0.877(D) HD12 :: 0.877(D) HD13 :: 0.877(D) HD21 :: 0.835(D) HD22 :: 0.835(D) HD23 :: 0.835(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 :: 128.649(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.58 D 0.16 C 0.08 F 0.05 Y 0.05 L 0.04 C Shift Assignments>> C :: 174.664(D) CA :: 52.517(D) CB :: 38.776(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 :: 8.216(D) HA :: 5.005(D) HB2 :: 2.907(D) HB3 :: 2.368(D) HD21 :: 7.640(D) HD22 :: 6.235(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 :: 120.791(D) ND2 :: 111.738(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.66 C 0.32 A 0.01 C Shift Assignments>> CA :: 58.369(D) CB :: 70.018(D) CG2 :: 22.130(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 :: 7.883(D) HA :: 4.842(D) HB :: 4.219(D) HG21 :: 1.148(D) HG22 :: 1.148(D) HG23 :: 1.148(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 :: 115.811(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 65.164(D) CB :: 32.484(D) CG :: 27.631(D) CD :: 51.251(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 :: 4.317(D) HB2 :: 1.866(D) HB3 :: 2.322(D) HG2 :: 2.020(D) HG3 :: 2.020(D) HD2 :: 3.777(D) HD3 :: 3.777(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.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.31 D 0.21 Y 0.13 F 0.13 C 0.1 L 0.08 I 0.01 C Shift Assignments>> C :: 174.710(D) CA :: 54.532(D) CB :: 39.167(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 :: 8.259(D) HA :: 4.651(D) HB2 :: 2.770(D) HB3 :: 2.770(D) HD21 :: 7.538(D) HD22 :: 6.813(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 :: 120.081(D) ND2 :: 112.472(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.65 L 0.21 C 0.05 R 0.03 F 0.01 D 0.01 HN Overlap>> 1.K66 1.K66 C Shift Assignments>> C :: 173.865(D) CA :: 55.447(D) CB :: 45.228(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.569(D) HA :: 4.675(D) HB2 :: 3.119(D) HB3 :: 3.017(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.076(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.79 M 0.16 C 0.02 C Shift Assignments>> C :: 176.423(D) CA :: 53.537(D) CB :: 19.202(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.472(D) HA :: 4.223(D) HB1 :: 1.442(D) HB2 :: 1.442(D) HB3 :: 1.442(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.153(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 C 0.08 L 0.07 F 0.02 Y 0.01 R 0.01 C Shift Assignments>> C :: 173.705(D) CA :: 58.616(D) CB :: 45.705(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.316(D) HA :: 4.196(D) HB2 :: 3.462(D) HB3 :: 2.636(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.837(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.4 C 0.28 Q 0.16 E 0.13 K 0.01 C Shift Assignments>> C :: 173.636(D) CA :: 54.603(D) CB :: 31.761(D) CG :: 34.722(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 :: 8.928(D) HA :: 4.596(D) HB2 :: 2.304(D) HB3 :: 2.304(D) HG2 :: 2.557(D) HG3 :: 2.557(D) HE21 :: 7.236(D) HE22 :: 6.863(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 :: 128.567(D) NE2 :: 112.756(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 C 0.43 C Shift Assignments>> C :: 174.390(D) CA :: 60.582(D) CB :: 40.048(D) CG1 :: 28.278(D) CG2 :: 19.218(D) CD1 :: 14.029(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 :: 8.851(D) HA :: 5.087(D) HB :: 1.781(D) HG12 :: 1.808(D) HG13 :: 1.808(D) HG21 :: 0.741(D) HG22 :: 0.741(D) HG23 :: 0.741(D) HD11 :: 0.709(D) HD12 :: 0.709(D) HD13 :: 0.709(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 :: 123.962(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 V 0.34 C Shift Assignments>> C :: 175.487(D) CA :: 59.980(D) CB :: 35.868(D) CG1 :: 21.783(D) CG2 :: 21.797(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.090(D) HA :: 4.822(D) HB :: 2.161(D) HG11 :: 0.744(D) HG12 :: 0.744(D) HG13 :: 0.744(D) HG21 :: 0.938(D) HG22 :: 0.938(D) HG23 :: 0.938(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 :: 126.354(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.56 L 0.29 C 0.12 K 0.01 C Shift Assignments>> C :: 175.944(D) CA :: 50.591(D) CB :: 22.432(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.513(D) HA :: 5.137(D) HB1 :: 1.322(D) HB2 :: 1.322(D) HB3 :: 1.322(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.406(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.51 C 0.28 K 0.16 G 0.03 C Shift Assignments>> C :: 175.510(D) CA :: 54.162(D) CB :: 31.200(D) CG :: 27.631(D) CD :: 42.838(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 :: 7.720(D) HA :: 4.959(D) HB2 :: 1.454(D) HB3 :: 1.454(D) HG2 :: 1.379(D) HG3 :: 1.379(D) HD2 :: 3.110(D) HD3 :: 3.110(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 :: 121.795(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.L44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 C 0.28 R 0.09 A 0.02 C Shift Assignments>> C :: 177.840(D) CA :: 54.724(D) CB :: 41.712(D) CG :: 27.815(D) CD1 :: 26.006(D) CD2 :: 23.452(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 :: 9.164(D) HA :: 5.021(D) HB2 :: 1.765(D) HB3 :: 2.207(D) HG :: 1.814(D) HD11 :: 1.018(D) HD12 :: 1.018(D) HD13 :: 1.018(D) HD21 :: 0.802(D) HD22 :: 0.802(D) HD23 :: 0.802(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 :: 129.087(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.74 K 0.25 HN Overlap>> 2.S7 2.S7 C Shift Assignments>> CA :: 59.016(D) CB :: 34.102(D) CG :: 26.660(D) CD :: 29.896(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 :: 8.396(D) HA :: 3.950(D) HB2 :: 1.890(D) HB3 :: 1.708(D) HG2 :: 1.320(D) HG3 :: 1.222(D) HD2 :: 1.656(D) HD3 :: 1.784(D) HE2 :: 3.054(D) HE3 :: 3.054(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 :: 119.674(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N46 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N47 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.27 D 0.21 F 0.14 Y 0.14 C 0.1 L 0.08 I 0.01 C Shift Assignments>> C :: 175.098(D) CA :: 54.764(D) CB :: 39.265(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>> HA :: 4.709(D) HB2 :: 3.093(D) HB3 :: 2.773(D) HD21 :: 7.573(D) HD22 :: 6.911(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>> ND2 :: 113.190(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 R 0.32 G 0.11 K 0.1 C Shift Assignments>> C :: 175.601(D) CA :: 57.051(D) CB :: 32.121(D) CG :: 28.500(D) CD :: 43.788(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 :: 7.923(D) HA :: 4.368(D) HB2 :: 1.798(D) HB3 :: 1.798(D) HG2 :: 1.648(D) HG3 :: 1.576(D) HD2 :: 3.205(D) HD3 :: 3.149(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 :: 119.826(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.Q50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 M 0.32 E 0.26 Q 0.03 C Shift Assignments>> C :: 175.578(D) CA :: 55.125(D) CB :: 32.121(D) CG :: 36.035(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 :: 8.547(D) HA :: 5.441(D) HB2 :: 1.988(D) HB3 :: 1.848(D) HG2 :: 2.435(D) HG3 :: 1.972(D) HE21 :: 7.615(D) HE22 :: 7.082(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 :: 120.767(D) NE2 :: 111.045(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.78 V 0.2 C Shift Assignments>> C :: 175.258(D) CA :: 59.338(D) CB :: 36.155(D) CG1 :: 22.121(D) CG2 :: 19.918(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 :: 8.630(D) HA :: 4.826(D) HB :: 2.159(D) HG11 :: 0.730(D) HG12 :: 0.730(D) HG13 :: 0.730(D) HG21 :: 0.911(D) HG22 :: 0.911(D) HG23 :: 0.911(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 :: 116.678(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.33 L 0.18 F 0.12 K 0.1 C 0.08 Y 0.08 G 0.04 D 0.03 I 0.01 C Shift Assignments>> C :: 174.527(D) CA :: 58.054(D) CB :: 43.162(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.095(D) HA :: 5.278(D) HB2 :: 3.675(D) HB3 :: 2.932(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.549(D) Ave N Shift Values>> N :: 120.17(4.64) 1.I53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 I 0.35 G 0.01 A 0.01 C Shift Assignments>> C :: 173.019(D) CA :: 58.897(D) CB :: 42.201(D) CG1 :: 27.986(D) CG2 :: 18.126(D) CD1 :: 14.665(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 :: 8.485(D) HA :: 4.973(D) HB :: 1.547(D) HG12 :: 1.364(D) HG13 :: 1.150(D) HG21 :: 0.740(D) HG22 :: 0.740(D) HG23 :: 0.740(D) HD11 :: 0.732(D) HD12 :: 0.732(D) HD13 :: 0.732(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 :: 122.581(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.27 R 0.1 N 0.07 K 0.06 G 0.05 C 0.05 F 0.03 Y 0.01 C Shift Assignments>> CA :: 51.574(D) CB :: 42.515(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 :: 7.661(D) HA :: 3.611(D) HB2 :: 2.702(D) HB3 :: 2.266(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 :: 125.772(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.126(D) CA :: 63.993(D) CB :: 33.002(D) CG :: 27.631(D) CD :: 51.251(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 :: 4.010(D) HB2 :: 1.881(D) HB3 :: 2.171(D) HG2 :: 1.872(D) HG3 :: 1.811(D) HD2 :: 3.420(D) HD3 :: 3.420(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.K56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.44 C 0.4 R 0.14 C Shift Assignments>> C :: 177.931(D) CA :: 56.770(D) CB :: 32.023(D) CG :: 25.270(D) CD :: 28.925(D) CE :: 41.868(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 :: 7.930(D) HA :: 3.988(D) HB2 :: 1.787(D) HB3 :: 1.747(D) HG2 :: 1.398(D) HG3 :: 1.361(D) HD2 :: 1.691(D) HD3 :: 1.691(D) HE2 :: 3.026(D) HE3 :: 3.026(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 :: 112.924(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.31 R 0.15 G 0.01 C Shift Assignments>> C :: 179.416(D) CA :: 56.088(D) CB :: 42.191(D) CG :: 27.631(D) CD1 :: 26.013(D) CD2 :: 23.425(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 :: 7.161(D) HA :: 4.059(D) HB2 :: 1.257(D) HB3 :: 1.050(D) HG :: 1.900(D) HD11 :: 1.079(D) HD12 :: 1.079(D) HD13 :: 1.079(D) HD21 :: 1.076(D) HD22 :: 1.076(D) HD23 :: 1.076(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 :: 120.593(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 K 0.38 R 0.09 G 0.01 C Shift Assignments>> C :: 178.937(D) CA :: 60.301(D) CB :: 32.121(D) CG :: 25.074(D) CD :: 29.576(D) CE :: 42.495(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 :: 8.720(D) HA :: 3.911(D) HB2 :: 2.030(D) HB3 :: 2.030(D) HG2 :: 1.608(D) HG3 :: 1.571(D) HD2 :: 1.833(D) HD3 :: 1.799(D) HE2 :: 3.060(D) HE3 :: 3.060(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 :: 125.479(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 178.868(D) CA :: 58.897(D) CB :: 28.036(D) CD1 :: 128.682(D) CE3 :: 121.176(D) CZ2 :: 114.182(D) CZ3 :: 121.176(D) CH2 :: 124.023(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.811(D) HA :: 4.664(D) HB2 :: 3.615(D) HB3 :: 3.306(D) HD1 :: 7.743(D) HE1 :: 10.309(D) HE3 :: 7.363(D) HZ2 :: 7.032(D) HZ3 :: 6.631(D) HH2 :: 6.722(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 113.433(D) NE1 :: 130.751(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I60 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.52 C 0.47 C Shift Assignments>> C :: 177.726(D) CA :: 64.314(D) CB :: 35.897(D) CG1 :: 26.986(D) CG2 :: 17.277(D) CD1 :: 16.953(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 :: 6.461(D) HA :: 3.304(D) HB :: 1.749(D) HG12 :: -0.395(S) HG13 :: 0.126(D) HG21 :: 0.527(D) HG22 :: 0.527(D) HG23 :: 0.527(D) HD11 :: 0.533(D) HD12 :: 0.533(D) HD13 :: 0.533(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 :: 124.379(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Q61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 Q 0.22 K 0.21 E 0.07 R 0.05 I 0.04 C Shift Assignments>> C :: 178.434(D) CA :: 59.379(D) CB :: 28.272(D) CG :: 34.102(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 :: 7.624(D) HA :: 3.748(D) HB2 :: 2.264(D) HB3 :: 2.190(D) HG2 :: 2.381(D) HG3 :: 2.381(D) HE21 :: 7.078(D) HE22 :: 7.925(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 :: 119.070(D) NE2 :: 115.396(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 E 0.28 I 0.17 M 0.02 K 0.01 HN Overlap>> 1.A23 1.A23 C Shift Assignments>> C :: 179.051(D) CA :: 59.659(D) CB :: 30.457(D) CG :: 37.308(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 :: 8.064(D) HA :: 4.083(D) HB2 :: 2.110(D) HB3 :: 2.251(D) HG2 :: 2.530(D) HG3 :: 2.284(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 :: 117.166(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Y63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 178.617(D) CA :: 61.184(D) CB :: 39.461(D) CD1 :: 133.083(D) CE1 :: 118.325(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.924(D) HA :: 4.254(D) HB2 :: 3.292(D) HB3 :: 3.445(D) HD1 :: 7.173(D) HD2 :: 7.173(D) HE1 :: 6.831(D) HE2 :: 6.831(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.271(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 C 0.4 R 0.12 G 0.01 C Shift Assignments>> C :: 179.553(D) CA :: 58.014(D) CB :: 42.191(D) CG :: 26.984(D) CD1 :: 26.604(D) CD2 :: 23.313(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 :: 8.260(D) HA :: 3.954(D) HB2 :: 1.952(D) HB3 :: 1.214(D) HG :: 1.925(D) HD11 :: 0.698(D) HD12 :: 0.698(D) HD13 :: 0.698(D) HD21 :: 0.754(D) HD22 :: 0.754(D) HD23 :: 0.754(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 :: 116.299(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 I 0.31 E 0.21 K 0.01 C Shift Assignments>> C :: 179.279(D) CA :: 60.301(D) CB :: 29.870(D) CG :: 37.406(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 :: 8.454(D) HA :: 3.840(D) HB2 :: 2.242(D) HB3 :: 2.085(D) HG2 :: 2.476(D) HG3 :: 2.253(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 :: 118.616(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.35 R 0.18 G 0.02 HN Overlap>> 1.C36 1.C36 C Shift Assignments>> C :: 178.457(D) CA :: 58.496(D) CB :: 32.400(D) CG :: 25.336(D) CD :: 29.249(D) CE :: 42.838(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 :: 7.575(D) HA :: 4.212(D) HB2 :: 1.944(D) HB3 :: 2.017(D) HG2 :: 1.641(D) HG3 :: 1.592(D) HD2 :: 1.715(D) HD3 :: 1.715(D) HE2 :: 3.006(D) HE3 :: 3.006(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 :: 117.166(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.64 L 0.19 C 0.06 R 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.893(D) CA :: 56.329(D) CB :: 45.235(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.918(D) HA :: 4.526(D) HB2 :: 3.074(D) HB3 :: 2.980(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.330(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 C 0.25 R 0.16 G 0.06 C Shift Assignments>> C :: 176.812(D) CA :: 55.366(D) CB :: 43.278(D) CG :: 27.307(D) CD1 :: 26.013(D) CD2 :: 23.998(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 :: 7.559(D) HA :: 4.490(D) HB2 :: 1.738(D) HB3 :: 1.595(D) HG :: 1.700(D) HD11 :: 0.873(D) HD12 :: 0.873(D) HD13 :: 0.873(D) HD21 :: 0.867(D) HD22 :: 0.867(D) HD23 :: 0.867(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.N69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.42 D 0.2 F 0.09 Y 0.09 C 0.09 L 0.06 HN Overlap>> 2.TYS23 2.TYS23 C Shift Assignments>> CA :: 53.761(D) CB :: 39.069(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 :: 8.265(D) HA :: 4.669(D) HB2 :: 2.853(D) HB3 :: 2.607(D) HD21 :: 7.554(D) HD22 :: 6.813(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 :: 120.279(D) ND2 :: 111.986(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 K 0.48 C Shift Assignments>> CA :: 57.722(D) CB :: 34.102(D) CG :: 25.042(D) CD :: 29.572(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 :: 7.840(D) HA :: 4.175(D) HB2 :: 1.849(D) HB3 :: 1.704(D) HG2 :: 1.400(D) HG3 :: 1.400(D) HD2 :: 1.681(D) HD3 :: 1.681(D) HE2 :: 3.035(D) HE3 :: 3.035(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 :: 127.034(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.M3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.21 K 0.18 C 0.16 Q 0.16 R 0.08 H 0.08 W 0.05 E 0.03 V 0.01 C Shift Assignments>> C :: 176.332(D) CA :: 55.902(D) CB :: 33.026(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 :: 4.472(D) HB2 :: 2.124(D) HB3 :: 2.047(D) HG2 :: 2.656(D) HG3 :: 2.575(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) 2.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.28 C 0.24 Y 0.16 F 0.1 M 0.06 I 0.06 K 0.02 N 0.02 C Shift Assignments>> C :: 177.132(D) CA :: 57.410(D) CG :: 36.797(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 :: 8.329(D) HA :: 4.282(D) HB2 :: 2.088(D) HB3 :: 1.986(D) HG2 :: 2.275(D) HG3 :: 2.275(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 :: 121.884(D) Ave N Shift Values>> N :: 120.67(3.48) 2.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 HN Overlap>> 2.G19 2.G19 C Shift Assignments>> C :: 174.207(D) CA :: 45.731(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.335(D) HA2 :: 3.941(D) HA3 :: 3.941(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.055(D) Ave N Shift Values>> N :: 109.67(3.87) 2.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 176.401(D) CA :: 61.558(D) CB :: 39.436(D) CG1 :: 27.496(D) CG2 :: 18.069(D) CD1 :: 13.418(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 :: 7.831(D) HA :: 4.269(D) HB :: 1.887(D) HG12 :: 1.439(D) HG13 :: 1.170(D) HG21 :: 0.902(D) HG22 :: 0.902(D) HG23 :: 0.902(D) HD11 :: 0.848(D) HD12 :: 0.848(D) HD13 :: 0.848(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 :: 119.606(D) Ave N Shift Values>> N :: 121.46(4.28) 2.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.K45 1.K45 C Shift Assignments>> C :: 174.550(D) CA :: 58.667(D) CB :: 64.072(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.324(D) HA :: 4.535(D) HB2 :: 3.913(D) HB3 :: 3.815(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 :: 119.717(D) Ave N Shift Values>> N :: 116.28(3.52) 2.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 175.921(D) CA :: 61.935(D) CB :: 39.436(D) CG1 :: 27.370(D) CG2 :: 18.069(D) CD1 :: 13.418(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 :: 7.921(D) HA :: 4.205(D) HB :: 1.786(D) HG12 :: 1.256(D) HG13 :: 1.065(D) HG21 :: 0.774(D) HG22 :: 0.774(D) HG23 :: 0.774(D) HD11 :: 0.777(D) HD12 :: 0.777(D) HD13 :: 0.777(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 :: 121.730(D) Ave N Shift Values>> N :: 121.46(4.28) 2.TYS9 Overall Status: Residue type TYS not supported. 2.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.459(D) CA :: 62.061(D) CB :: 70.608(D) CG2 :: 21.965(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 :: 8.007(D) HA :: 4.419(D) HB :: 4.252(D) HG21 :: 1.187(D) HG22 :: 1.187(D) HG23 :: 1.187(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 :: 115.642(D) Ave N Shift Values>> N :: 115.42(4.75) 2.S11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.L28 1.L28 C Shift Assignments>> C :: 174.504(D) CA :: 58.919(D) CB :: 64.198(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.211(D) HA :: 4.507(D) HB2 :: 3.939(D) HB3 :: 3.900(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 :: 117.260(D) Ave N Shift Values>> N :: 116.28(3.52) 2.D12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 D 0.23 K 0.18 F 0.09 R 0.06 Y 0.06 C 0.05 N 0.03 C Shift Assignments>> C :: 176.058(D) CA :: 55.022(D) CB :: 41.825(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 :: 8.323(D) HA :: 4.620(D) HB2 :: 2.704(D) HB3 :: 2.657(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 :: 122.020(D) Ave N Shift Values>> N :: 120.65(3.86) 2.N13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 D 0.26 F 0.09 L 0.09 Y 0.08 C 0.08 C Shift Assignments>> C :: 175.030(D) CA :: 53.765(D) CB :: 39.562(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 :: 8.230(D) HA :: 4.707(D) HB2 :: 2.834(D) HB3 :: 2.687(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 :: 118.317(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.TYS14 Overall Status: Residue type TYS not supported. 2.T15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.413(D) CA :: 62.187(D) CB :: 70.341(D) CG2 :: 21.965(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 :: 7.993(D) HA :: 4.301(D) HB :: 4.211(D) HG21 :: 1.189(D) HG22 :: 1.189(D) HG23 :: 1.189(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 :: 115.937(D) Ave N Shift Values>> N :: 115.42(4.75) 2.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 E 0.4 M 0.08 I 0.04 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.766(D) CA :: 57.410(D) CB :: 30.620(D) CG :: 36.923(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 :: 8.378(D) HA :: 4.268(D) HB2 :: 2.069(D) HB3 :: 1.960(D) HG2 :: 2.278(D) HG3 :: 2.278(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 :: 123.052(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 E 0.41 M 0.08 I 0.05 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.880(D) CA :: 57.410(D) CB :: 30.525(D) CG :: 36.923(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 :: 8.326(D) HA :: 4.274(D) HB2 :: 2.066(D) HB3 :: 1.959(D) HG2 :: 2.278(D) HG3 :: 2.278(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 :: 121.688(D) Ave N Shift Values>> N :: 120.67(3.48) 2.M18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 K 0.18 C 0.16 Q 0.15 R 0.08 H 0.08 W 0.05 E 0.03 V 0.01 HN Overlap>> 2.M26 2.M26 C Shift Assignments>> C :: 177.086(D) CA :: 56.279(D) CB :: 33.026(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 :: 8.309(D) HA :: 4.473(D) HB2 :: 2.116(D) HB3 :: 2.030(D) HG2 :: 2.633(D) HG3 :: 2.546(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 :: 121.270(D) Ave N Shift Values>> N :: 120.09(3.57) 2.G19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 HN Overlap>> 2.G5 2.G5 C Shift Assignments>> C :: 174.481(D) CA :: 45.847(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.335(D) HA2 :: 4.054(D) HA3 :: 4.054(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.055(D) Ave N Shift Values>> N :: 109.67(3.87) 2.S20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.327(D) CA :: 58.919(D) CB :: 64.575(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.230(D) HA :: 4.476(D) HB2 :: 3.940(D) HB3 :: 3.880(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 :: 115.664(D) Ave N Shift Values>> N :: 116.28(3.52) 2.G21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.002(D) CA :: 45.721(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.354(D) HA2 :: 3.941(D) HA3 :: 3.941(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.872(D) Ave N Shift Values>> N :: 109.67(3.87) 2.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 L 0.25 K 0.17 F 0.09 Y 0.06 C 0.05 R 0.05 N 0.04 C Shift Assignments>> C :: 176.355(D) CA :: 54.771(D) CB :: 41.699(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 :: 8.065(D) HA :: 4.621(D) HB2 :: 2.650(D) HB3 :: 2.528(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 :: 120.530(D) Ave N Shift Values>> N :: 120.65(3.86) 2.TYS23 Overall Status: Residue type TYS not supported. 2.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 D 0.23 K 0.18 F 0.09 R 0.06 Y 0.06 C 0.05 N 0.03 C Shift Assignments>> C :: 176.835(D) CA :: 55.022(D) CB :: 41.825(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 :: 8.322(D) HA :: 4.626(D) HB2 :: 2.715(D) HB3 :: 2.658(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 :: 121.417(D) Ave N Shift Values>> N :: 120.65(3.86) 2.S25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.075(D) CA :: 59.347(D) CB :: 63.879(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.155(D) HA :: 4.391(D) HB2 :: 3.940(D) HB3 :: 3.902(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 :: 116.126(D) Ave N Shift Values>> N :: 116.28(3.52) 2.M26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.46 C 0.42 Q 0.09 HN Overlap>> 1.C11 1.C11 2.M18 2.M18 C Shift Assignments>> C :: 176.355(D) CA :: 56.279(D) CB :: 32.900(D) CG :: 32.900(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 :: 8.221(D) HA :: 4.476(D) HB2 :: 2.129(D) HB3 :: 2.032(D) HG2 :: 2.617(D) HG3 :: 2.535(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 :: 121.210(D) Ave N Shift Values>> N :: 120.09(3.57) 2.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.41 C 0.38 R 0.18 G 0.01 C Shift Assignments>> C :: 176.355(D) CA :: 56.656(D) CB :: 33.529(D) CG :: 25.107(D) CD :: 29.632(D) CE :: 42.579(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 :: 8.025(D) HA :: 4.312(D) HB2 :: 1.832(D) HB3 :: 1.753(D) HG2 :: 1.420(D) HG3 :: 1.420(D) HD2 :: 1.664(D) HD3 :: 1.664(D) HE2 :: 2.997(D) HE3 :: 2.997(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 :: 121.457(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E28 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate HN Overlap>> 1.R14 1.R14 H Shift Assignments>> H :: 8.222(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 :: 122.740(D) Ave N Shift Values>> N :: 120.67(3.48) 2.P29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.812(D) CA :: 63.821(D) CB :: 32.272(D) CG :: 27.873(D) CD :: 51.000(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 :: 4.355(D) HB2 :: 2.217(D) HB3 :: 1.805(D) HG2 :: 1.992(D) HG3 :: 1.992(D) HD2 :: 3.787(D) HD3 :: 3.683(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) 2.A30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.08 C 0.02 L 0.01 C Shift Assignments>> C :: 177.589(D) CA :: 52.873(D) CB :: 19.703(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.267(D) HA :: 4.269(D) HB1 :: 1.322(D) HB2 :: 1.322(D) HB3 :: 1.322(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.577(D) Ave N Shift Values>> N :: 123.23(3.54) 2.F31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.41 F 0.38 C 0.19 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> C :: 175.624(D) CA :: 58.039(D) CB :: 40.055(D) CD1 :: 132.047(D) CE1 :: 132.047(D) CZ :: 129.978(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.019(D) HA :: 4.621(D) HB2 :: 3.127(D) HB3 :: 3.049(D) HD1 :: 7.261(D) HD2 :: 7.261(D) HE1 :: 7.368(D) HE2 :: 7.368(D) HZ :: 7.320(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.994(D) Ave N Shift Values>> N :: 120.45(4.18) 2.R32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.39 G 0.14 K 0.02 C Shift Assignments>> C :: 175.875(D) CA :: 56.154(D) CB :: 31.643(D) CG :: 27.300(D) CD :: 43.961(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 :: 8.029(D) HA :: 4.309(D) HB2 :: 1.817(D) HB3 :: 1.710(D) HG2 :: 1.550(D) HG3 :: 1.550(D) HD2 :: 3.168(D) HD3 :: 3.168(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 :: 122.929(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) 2.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.41 C 0.4 M 0.08 I 0.04 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.766(D) CA :: 57.285(D) CB :: 30.512(D) CG :: 36.797(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 :: 8.374(D) HA :: 4.276(D) HB2 :: 2.063(D) HB3 :: 1.960(D) HG2 :: 2.279(D) HG3 :: 2.279(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 :: 122.719(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.41 C 0.4 M 0.08 I 0.04 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.560(D) CA :: 57.400(D) CB :: 30.530(D) CG :: 36.797(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 :: 8.509(D) HA :: 4.271(D) HB2 :: 2.063(D) HB3 :: 1.957(D) HG2 :: 2.273(D) HG3 :: 2.273(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 :: 122.122(D) Ave N Shift Values>> N :: 120.67(3.48) 2.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 D 0.26 F 0.09 L 0.09 Y 0.08 C 0.08 C Shift Assignments>> C :: 175.258(D) CA :: 53.765(D) CB :: 39.562(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 :: 8.362(D) HA :: 4.693(D) HB2 :: 2.831(D) HB3 :: 2.751(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 :: 119.552(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.08 C 0.02 L 0.01 C Shift Assignments>> C :: 177.520(D) CA :: 52.873(D) CB :: 19.703(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.155(D) HA :: 4.265(D) HB1 :: 1.326(D) HB2 :: 1.326(D) HB3 :: 1.326(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.376(D) Ave N Shift Values>> N :: 123.23(3.54) 2.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.4 D 0.23 F 0.09 Y 0.08 C 0.08 L 0.07 HN Overlap>> 1.A23 1.A23 C Shift Assignments>> C :: 175.144(D) CA :: 53.640(D) CB :: 39.311(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 :: 8.210(D) HA :: 4.688(D) HB2 :: 2.749(D) HB3 :: 2.689(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 :: 117.103(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.F38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.41 F 0.38 C 0.19 C Shift Assignments>> C :: 175.601(D) CA :: 58.165(D) CB :: 39.939(D) CD1 :: 132.309(D) CE1 :: 131.791(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.997(D) HA :: 4.623(D) HB2 :: 3.208(D) HB3 :: 3.044(D) HD1 :: 7.267(D) HD2 :: 7.267(D) HE1 :: 7.383(D) HE2 :: 7.383(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.229(D) Ave N Shift Values>> N :: 120.45(4.18) 2.N39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.32 D 0.27 L 0.1 F 0.1 Y 0.09 C 0.07 C Shift Assignments>> C :: 174.047(D) CA :: 53.891(D) CB :: 39.688(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 :: 8.272(D) HA :: 4.702(D) HB2 :: 2.834(D) HB3 :: 2.696(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 :: 120.594(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.44 K 0.33 R 0.19 G 0.02 C Shift Assignments>> CA :: 58.046 CB :: 34.102 CG :: 25.042 CD :: 29.896 CE :: 42.838 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 :: 7.697(D) HA :: 4.164(D) HB2 :: 1.833(D) HB3 :: 1.710(D) HG2 :: 1.376(D) HG3 :: 1.376 HD2 :: 1.674(D) HD3 :: 1.674(D) HE2 :: 2.998(D) HE3 :: 2.998(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 :: 126.523 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 6 #Clerical: 99 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 99 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 8 Shift Relative Order (SRO) Results: #Consistent: 106 #Suspicious: 1 C Shift Results: #Consistent: 10 #Duplicate: 406 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 2 #Duplicate: 681 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 1 #Duplicate: 102 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K3 H = 8.402(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.2384e-01 1.K3 N = 124.577(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.4951e-01 1.P4 C = 177.132(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.0028e-01 1.P4 CA = 63.529(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.9584e-01 1.P4 CB = 32.476(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.9576e-01 1.P4 CG = 27.775(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.7886e-01 1.P4 CD = 51.064(D), Expected = 50.32, Std = 0.9900, ChiSquare = 4.5234e-01 1.P4 HA = 4.510(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.3888e-01 1.P4 HB2 = 2.309(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.1293e-01 1.P4 HB3 = 1.916(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.1550e-01 1.P4 HG2 = 2.045(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.1066e-01 1.P4 HG3 = 2.045(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.6038e-01 1.P4 HD2 = 3.885(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.0195e-01 1.P4 HD3 = 3.659(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.0002e-01 1.V5 C = 176.423(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.7256e-01 1.V5 CA = 62.873(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9347e-01 1.V5 CB = 33.455(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.8546e-01 1.V5 CG1 = 21.324(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.0285e-01 1.V5 H = 8.201(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.9432e-01 1.V5 HA = 4.140(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.3130e-01 1.V5 HB = 2.108(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.8916e-01 1.V5 HG11 = 0.988(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4339e-01 1.V5 HG12 = 0.988(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4339e-01 1.V5 HG13 = 0.988(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4339e-01 1.V5 HG21 = 0.988(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0195e-01 1.V5 HG22 = 0.988(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0195e-01 1.V5 HG23 = 0.988(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0195e-01 1.V5 N = 120.488(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8581e-01 1.S6 C = 174.687(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.6893e-01 1.S6 CA = 58.375(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.6763e-01 1.S6 CB = 64.295(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.3803e-01 1.S6 H = 8.276(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9459e-01 1.S6 HA = 4.487(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.8604e-01 1.S6 HB2 = 3.857(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.2670e-01 1.S6 HB3 = 3.857(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.7932e-01 1.S6 N = 119.000(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.3968e-01 1.L7 C = 177.406(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3359e-01 1.L7 CA = 55.766(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.4535e-01 1.L7 CB = 43.132(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6194e-01 1.L7 CD1 = 25.588(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.8513e-01 1.L7 H = 8.238(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9018e-01 1.L7 HA = 4.397(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6987e-01 1.L7 HB2 = 1.605(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.8827e-01 1.L7 HB3 = 1.605(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.1335e-01 1.L7 HD11 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L7 HD12 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L7 HD13 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L7 N = 124.704(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.6586e-01 1.S8 C = 174.321(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6199e-01 1.S8 CA = 58.718(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9923e-01 1.S8 CB = 64.295(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.3803e-01 1.S8 H = 8.148(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2297e-01 1.S8 HA = 4.438(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.1638e-01 1.S8 HB2 = 3.816(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.9795e-01 1.S8 HB3 = 3.816(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.9979e-01 1.S8 N = 115.960(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.2757e-01 1.Y9 C = 175.532(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.4711e-01 1.Y9 CA = 58.335(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.3491e-01 1.Y9 CB = 39.474(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.4316e-01 1.Y9 CD1 = 133.600(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.7808e-01 1.Y9 CE1 = 118.588(D), Expected = 117.93, Std = 1.1900, ChiSquare = 5.8030e-01 1.Y9 H = 7.915(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.7904e-01 1.Y9 HA = 4.585(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.3595e-01 1.Y9 HB2 = 3.085(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.3623e-01 1.Y9 HB3 = 2.945(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.8775e-01 1.Y9 HD1 = 7.112(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y9 HD2 = 7.112(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y9 HE1 = 6.835(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.5723e-01 1.Y9 HE2 = 6.835(D), Expected = 6.71, Std = 0.2300, ChiSquare = 5.8680e-01 1.Y9 N = 121.884(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.4536e-01 1.R10 C = 175.898(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.0087e-01 1.R10 CA = 56.048(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.5462e-01 1.R10 CB = 31.492(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.6517e-01 1.R10 CG = 27.307(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.3557e-01 1.R10 CD = 43.957(D), Expected = 43.16, Std = 0.8800, ChiSquare = 3.6510e-01 1.R10 H = 8.117(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.4020e-01 1.R10 HA = 4.337(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.3589e-01 1.R10 HB2 = 1.837(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.6181e-01 1.R10 HB3 = 1.737(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.3453e-01 1.R10 HG2 = 1.539(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.0859e-01 1.R10 HG3 = 1.539(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.9725e-01 1.R10 HD2 = 3.167(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.4474e-01 1.R10 HD3 = 3.167(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.9664e-01 1.R10 N = 121.977(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.4909e-01 1.C11 C = 177.771(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.7294e-01 1.C11 CA = 53.192(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.2505e-01 1.C11 CB = 40.897(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.6186e-01 1.C11 H = 8.127(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.9466e-01 1.C11 HA = 4.984(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.5580e-01 1.C11 HB2 = 3.164(D), Expected = 2.96, Std = 0.4400, ChiSquare = 6.4291e-01 1.C11 HB3 = 2.737(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.3943e-01 1.C11 N = 121.209(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.2282e-01 1.P12 CA = 65.478(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.5761e-01 1.P12 CB = 32.904(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.7174e-01 1.P12 CG = 27.900(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.0303e-01 1.P12 CD = 51.251(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4701e-01 1.P12 HA = 4.321(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.1080e-01 1.P12 HB2 = 2.318(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.9650e-01 1.P12 HB3 = 1.883(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.4518e-01 1.P12 HG2 = 2.031(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4457e-01 1.P12 HG3 = 2.031(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9139e-01 1.P12 HD2 = 3.865(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.3903e-01 1.P12 HD3 = 3.865(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.1321e-01 1.C13 C = 174.618(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.7258e-01 1.C13 H = 8.633(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.1684e-01 1.C13 N = 114.595(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.2955e-01 1.R14 C = 175.098(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.1808e-01 1.R14 CA = 57.370(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.9506e-01 1.R14 CB = 31.631(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1093e-01 1.R14 CG = 27.227(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.8870e-01 1.R14 CD = 43.865(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.2305e-01 1.R14 H = 8.236(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9477e-01 1.R14 HA = 4.067(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.1249e-01 1.R14 HB2 = 1.572(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.1943e-01 1.R14 HB3 = 1.572(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.0195e-01 1.R14 HG2 = 1.331(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.7606e-01 1.R14 HG3 = 1.295(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.9821e-01 1.R14 HD2 = 3.062(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.0904e-01 1.R14 HD3 = 3.062(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.8380e-01 1.R14 N = 122.779(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.9073e-01 1.F15 C = 174.162(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.2728e-01 1.F15 CA = 56.289(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.8587e-01 1.F15 CB = 41.320(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2454e-01 1.F15 CD1 = 132.565(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.0386e-01 1.F15 CE1 = 132.047(D), Expected = 130.71, Std = 1.3000, ChiSquare = 3.0373e-01 1.F15 H = 7.571(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.7315e-01 1.F15 HA = 4.510(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.3326e-01 1.F15 HB2 = 3.084(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.2040e-01 1.F15 HB3 = 2.807(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.5846e-01 1.F15 HD1 = 7.224(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.9678e-01 1.F15 HD2 = 7.224(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.9678e-01 1.F15 HE1 = 7.326(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.2746e-01 1.F15 HE2 = 7.326(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.4204e-01 1.F15 N = 116.797(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.8216e-01 1.F16 C = 175.441(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.9158e-01 1.F16 CA = 55.767(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.6812e-01 1.F16 CB = 41.320(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2454e-01 1.F16 CD1 = 132.047(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.9228e-01 1.F16 CE1 = 131.789(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.0654e-01 1.F16 H = 8.084(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.0147e-01 1.F16 HA = 4.767(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.1006e-01 1.F16 HB2 = 2.898(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.8280e-01 1.F16 HB3 = 2.775(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.9839e-01 1.F16 HD1 = 7.022(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.0244e-01 1.F16 HD2 = 7.022(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.0244e-01 1.F16 HE1 = 7.324(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.3123e-01 1.F16 HE2 = 7.324(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.4576e-01 1.F16 N = 118.930(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1613e-01 1.E17 C = 176.857(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.9468e-01 1.E17 CA = 56.289(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.2180e-01 1.E17 CB = 31.173(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.9894e-01 1.E17 CG = 36.818(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.5187e-01 1.E17 H = 8.815(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.1106e-01 1.E17 HA = 4.579(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.2230e-01 1.E17 HB2 = 2.000(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.2413e-01 1.E17 HB3 = 2.155(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.7313e-01 1.E17 HG2 = 2.392(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.6127e-01 1.E17 HG3 = 2.320(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.5035e-01 1.E17 N = 122.929(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.1625e-01 1.S18 C = 177.497(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4391e-02 1.S18 CA = 59.328(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.6897e-01 1.S18 CB = 64.515(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.2902e-01 1.S18 H = 8.751(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.2469e-01 1.S18 HA = 4.762(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.8081e-01 1.S18 HB2 = 3.911(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.0132e-01 1.S18 HB3 = 3.782(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.0116e-01 1.S18 N = 118.860(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6359e-01 1.H19 C = 174.618(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.4835e-01 1.H19 CA = 56.449(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.7548e-01 1.H19 CB = 30.214(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.8998e-01 1.H19 CD2 = 120.400(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.7901e-01 1.H19 CE1 = 138.518(D), Expected = 137.71, Std = 2.1200, ChiSquare = 7.0310e-01 1.H19 H = 8.761(D), Expected = 8.24, Std = 0.6800, ChiSquare = 4.4357e-01 1.H19 HA = 4.832(D), Expected = 4.61, Std = 0.4300, ChiSquare = 6.0566e-01 1.H19 HB2 = 3.203(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.7479e-01 1.H19 HB3 = 3.203(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.6796e-01 1.H19 HD2 = 7.090(D), Expected = 7.00, Std = 0.4300, ChiSquare = 8.3421e-01 1.H19 HE1 = 7.836(D), Expected = 7.95, Std = 0.4800, ChiSquare = 8.1227e-01 1.H19 N = 120.535(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.3269e-01 1.V20 C = 174.436(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.3318e-01 1.V20 CA = 62.167(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.1008e-01 1.V20 CB = 34.426(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.4339e-01 1.V20 CG1 = 22.445(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.8255e-01 1.V20 H = 7.085(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.2097e-02 1.V20 HA = 4.160(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.5875e-01 1.V20 HB = 1.936(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.9064e-01 1.V20 HG11 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V20 HG12 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V20 HG13 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V20 HG21 = 0.899(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2366e-01 1.V20 HG22 = 0.899(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2366e-01 1.V20 HG23 = 0.899(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2366e-01 1.V20 N = 120.872(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.5293e-01 1.A21 C = 177.657(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.6892e-01 1.A21 CA = 51.193(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2544e-01 1.A21 CB = 19.790(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.6994e-01 1.A21 H = 8.521(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.9265e-01 1.A21 HA = 4.367(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.0786e-01 1.A21 HB1 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A21 HB2 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A21 HB3 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A21 N = 131.339(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.1982e-02 1.R22 C = 178.365(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.3552e-01 1.R22 CA = 59.379(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.5871e-01 1.R22 CB = 29.572(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.3763e-01 1.R22 CG = 26.984(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.5062e-01 1.R22 CD = 44.132(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.6936e-01 1.R22 H = 7.790(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.6069e-01 1.R22 HA = 2.451(S), Expected = 4.30, Std = 0.4600, ChiSquare = 5.8306e-05 1.R22 HB2 = 1.043(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.6633e-03 1.R22 HB3 = 0.410(S), Expected = 1.76, Std = 0.2800, ChiSquare = 1.4253e-06 1.R22 HG2 = 1.162(D), Expected = 1.57, Std = 0.2700, ChiSquare = 1.3076e-01 1.R22 HG3 = 0.828(D), Expected = 1.54, Std = 0.2900, ChiSquare = 1.4082e-02 1.R22 HD2 = 2.897(D), Expected = 3.12, Std = 0.2400, ChiSquare = 3.5280e-01 1.R22 HD3 = 2.897(D), Expected = 3.10, Std = 0.2600, ChiSquare = 4.3494e-01 1.R22 N = 124.365(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.3267e-01 1.R22 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.A23 C = 178.000(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.0285e-01 1.A23 CA = 54.100(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.2778e-01 1.A23 CB = 18.713(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7107e-01 1.A23 H = 8.120(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9393e-01 1.A23 HA = 4.060(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.4944e-01 1.A23 HB1 = 1.293(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A23 HB2 = 1.293(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A23 HB3 = 1.293(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A23 N = 117.156(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.6195e-02 1.N24 C = 174.938(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.5286e-01 1.N24 CA = 52.869(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.2116e-01 1.N24 CB = 40.573(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.6519e-01 1.N24 H = 7.707(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.1501e-01 1.N24 HA = 5.010(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.4494e-01 1.N24 HB2 = 3.087(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.7156e-01 1.N24 HB3 = 2.663(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.9206e-01 1.N24 HD21 = 7.590(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.1707e-01 1.N24 HD22 = 7.089(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.1710e-01 1.N24 N = 112.819(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.2942e-01 1.N24 ND2 = 111.993(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3426e-01 1.V25 C = 175.829(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.1241e-01 1.V25 CA = 59.870(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5962e-01 1.V25 CB = 35.396(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.3639e-01 1.V25 CG1 = 22.432(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.8853e-01 1.V25 CG2 = 21.807(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.2586e-01 1.V25 H = 7.489(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.3188e-01 1.V25 HA = 4.888(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2880e-01 1.V25 HB = 1.743(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.5892e-01 1.V25 HG11 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V25 HG12 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V25 HG13 = 0.899(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9071e-01 1.V25 HG21 = 0.744(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4148e-01 1.V25 HG22 = 0.744(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4148e-01 1.V25 HG23 = 0.744(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4148e-01 1.V25 N = 119.721(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5462e-01 1.K26 C = 176.606(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8644e-01 1.K26 CA = 58.977(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5686e-01 1.K26 CB = 34.567(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.1813e-01 1.K26 CG = 25.759(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.4188e-01 1.K26 CD = 30.359(D), Expected = 28.96, Std = 1.0800, ChiSquare = 1.9519e-01 1.K26 CE = 42.191(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.1356e-01 1.K26 H = 9.480(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.1555e-02 1.K26 HA = 4.353(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5038e-01 1.K26 HB2 = 1.690(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.1885e-01 1.K26 HB3 = 1.307(D), Expected = 1.74, Std = 0.2700, ChiSquare = 1.0878e-01 1.K26 HG2 = 1.398(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.1424e-01 1.K26 HG3 = 1.343(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.8006e-01 1.K26 HD2 = 1.659(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.2375e-01 1.K26 HD3 = 1.659(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8856e-01 1.K26 HE2 = 3.031(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.5908e-01 1.K26 HE3 = 3.031(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.4518e-01 1.K26 N = 127.843(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.1568e-02 1.H27 C = 178.434(D), Expected = 175.25, Std = 1.9700, ChiSquare = 1.0604e-01 1.H27 CA = 55.406(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.2963e-01 1.H27 CB = 32.480(D), Expected = 30.24, Std = 2.0700, ChiSquare = 2.7920e-01 1.H27 CD2 = 123.763(D), Expected = 120.49, Std = 3.4200, ChiSquare = 3.3856e-01 1.H27 CE1 = 138.518(D), Expected = 137.71, Std = 2.1200, ChiSquare = 7.0310e-01 1.H27 H = 7.237(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.4021e-01 1.H27 HA = 4.979(D), Expected = 4.61, Std = 0.4300, ChiSquare = 3.9082e-01 1.H27 HB2 = 3.633(D), Expected = 3.10, Std = 0.3600, ChiSquare = 1.3872e-01 1.H27 HB3 = 3.093(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.8908e-01 1.H27 HD2 = 6.608(D), Expected = 7.00, Std = 0.4300, ChiSquare = 3.6196e-01 1.H27 HE1 = 7.804(D), Expected = 7.95, Std = 0.4800, ChiSquare = 7.6100e-01 1.H27 N = 109.556(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.1293e-02 1.L28 C = 175.510(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.5478e-01 1.L28 CA = 53.480(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1504e-01 1.L28 CB = 45.235(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.1974e-01 1.L28 CG = 26.653(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.0809e-01 1.L28 CD1 = 26.013(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1610e-01 1.L28 CD2 = 24.187(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.3577e-01 1.L28 H = 8.189(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4971e-01 1.L28 HA = 5.190(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.4161e-02 1.L28 HB2 = 1.708(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.7317e-01 1.L28 HB3 = 1.259(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.6845e-01 1.L28 HG = 1.491(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.5409e-01 1.L28 HD11 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 1.L28 HD12 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 1.L28 HD13 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 1.L28 HD21 = 0.785(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4958e-01 1.L28 HD22 = 0.785(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4958e-01 1.L28 HD23 = 0.785(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4958e-01 1.L28 N = 117.260(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.3820e-01 1.K29 C = 174.801(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.5783e-01 1.K29 CA = 55.165(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.1716e-01 1.K29 CB = 35.253(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.6645e-01 1.K29 CG = 25.559(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.5383e-01 1.K29 CD = 29.925(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.7158e-01 1.K29 CE = 41.867(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.7762e-01 1.K29 H = 9.572(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.1260e-02 1.K29 HA = 5.372(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.2261e-02 1.K29 HB2 = 1.553(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.6388e-01 1.K29 HB3 = 1.553(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.8857e-01 1.K29 HG2 = 1.010(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.6617e-01 1.K29 HG3 = 1.255(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.3439e-01 1.K29 HD2 = 1.032(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.6072e-03 1.K29 HD3 = 0.991(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.6370e-03 1.K29 HE2 = 2.555(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.4725e-02 1.K29 HE3 = 2.421(D), Expected = 2.91, Std = 0.2000, ChiSquare = 1.4485e-02 1.K29 N = 123.488(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.1784e-01 1.I30 C = 176.949(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.6705e-01 1.I30 CA = 60.542(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.9026e-01 1.I30 CB = 39.600(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.3109e-01 1.I30 CG1 = 27.631(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.6249e-01 1.I30 CG2 = 18.698(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.9044e-01 1.I30 CD1 = 14.041(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1446e-01 1.I30 H = 9.136(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.0809e-01 1.I30 HA = 4.924(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.8399e-01 1.I30 HB = 1.847(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.1729e-01 1.I30 HG12 = 1.509(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.6698e-01 1.I30 HG13 = 1.509(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.3654e-01 1.I30 HG21 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I30 HG22 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I30 HG23 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I30 HD11 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01 1.I30 HD12 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01 1.I30 HD13 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01 1.I30 N = 123.846(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.7720e-01 1.L31 C = 176.012(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.2135e-01 1.L31 CA = 55.366(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0508e-01 1.L31 CB = 43.180(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4353e-01 1.L31 CD1 = 25.808(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.9380e-01 1.L31 CD2 = 23.425(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1314e-01 1.L31 H = 8.805(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7636e-01 1.L31 HA = 4.535(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.4735e-01 1.L31 HB2 = 2.338(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.2260e-02 1.L31 HB3 = 1.958(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.2373e-01 1.L31 HD11 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L31 HD12 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L31 HD13 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L31 HD21 = 0.835(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1730e-01 1.L31 HD22 = 0.835(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1730e-01 1.L31 HD23 = 0.835(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1730e-01 1.L31 N = 128.649(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1724e-02 1.N32 C = 174.664(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.3495e-01 1.N32 CA = 52.517(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.8634e-01 1.N32 CB = 38.776(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.5942e-01 1.N32 H = 8.216(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.4396e-01 1.N32 HA = 5.005(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.5208e-01 1.N32 HB2 = 2.907(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.5435e-01 1.N32 HB3 = 2.368(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.4704e-01 1.N32 HD21 = 7.640(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.4573e-01 1.N32 HD22 = 6.235(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.4756e-02 1.N32 N = 120.791(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.4423e-01 1.N32 ND2 = 111.738(D), Expected = 112.75, Std = 2.2300, ChiSquare = 6.4996e-01 1.T33 CA = 58.369(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.3705e-01 1.T33 CB = 70.018(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.5975e-01 1.T33 CG2 = 22.130(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.0131e-01 1.T33 H = 7.883(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.6475e-01 1.T33 HA = 4.842(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.2613e-01 1.T33 HB = 4.219(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.8196e-01 1.T33 HG21 = 1.148(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.7225e-01 1.T33 HG22 = 1.148(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.7225e-01 1.T33 HG23 = 1.148(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.7225e-01 1.T33 N = 115.811(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.3440e-01 1.P34 CA = 65.164(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.2759e-01 1.P34 CB = 32.484(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.9107e-01 1.P34 CG = 27.631(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.7234e-01 1.P34 CD = 51.251(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4701e-01 1.P34 HA = 4.317(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.0142e-01 1.P34 HB2 = 1.866(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.4092e-01 1.P34 HB3 = 2.322(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.7108e-01 1.P34 HG2 = 2.020(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.7157e-01 1.P34 HG3 = 2.020(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.1613e-01 1.P34 HD2 = 3.777(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.1671e-01 1.P34 HD3 = 3.777(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.6850e-01 1.N35 C = 174.710(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.5440e-01 1.N35 CA = 54.532(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.9774e-01 1.N35 CB = 39.167(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.7775e-01 1.N35 H = 8.259(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.9770e-01 1.N35 HA = 4.651(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.5791e-01 1.N35 HB2 = 2.770(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.9733e-01 1.N35 HB3 = 2.770(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.5167e-01 1.N35 HD21 = 7.538(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.9530e-01 1.N35 HD22 = 6.813(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.0455e-01 1.N35 N = 120.081(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.7518e-01 1.N35 ND2 = 112.472(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.0079e-01 1.C36 C = 173.865(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.0017e-01 1.C36 CA = 55.447(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.9158e-01 1.C36 CB = 45.228(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.4051e-02 1.C36 H = 7.569(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.2043e-01 1.C36 HA = 4.675(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.7824e-01 1.C36 HB2 = 3.119(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.1783e-01 1.C36 HB3 = 3.017(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.8248e-01 1.C36 N = 117.076(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.0489e-01 1.A37 C = 176.423(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.3637e-01 1.A37 CA = 53.537(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.4109e-01 1.A37 CB = 19.202(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1644e-01 1.A37 H = 8.472(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5031e-01 1.A37 HA = 4.223(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3298e-01 1.A37 HB1 = 1.442(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2345e-01 1.A37 HB2 = 1.442(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2345e-01 1.A37 HB3 = 1.442(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2345e-01 1.A37 N = 125.153(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8698e-01 1.C38 C = 173.705(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.4754e-01 1.C38 CA = 58.616(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.2440e-01 1.C38 CB = 45.705(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.7890e-02 1.C38 H = 8.316(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.1205e-01 1.C38 HA = 4.196(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.9887e-01 1.C38 HB2 = 3.462(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.5391e-01 1.C38 HB3 = 2.636(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.8083e-01 1.C38 N = 118.837(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.7389e-01 1.Q39 C = 173.636(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.7029e-01 1.Q39 CA = 54.603(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.5801e-01 1.Q39 CB = 31.761(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.5776e-01 1.Q39 CG = 34.722(D), Expected = 33.76, Std = 1.1100, ChiSquare = 3.8612e-01 1.Q39 H = 8.928(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.3014e-01 1.Q39 HA = 4.596(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5875e-01 1.Q39 HB2 = 2.304(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.0963e-01 1.Q39 HB3 = 2.304(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.1045e-01 1.Q39 HG2 = 2.557(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.8006e-01 1.Q39 HG3 = 2.557(D), Expected = 2.29, Std = 0.2900, ChiSquare = 3.5721e-01 1.Q39 HE21 = 7.236(D), Expected = 7.24, Std = 0.4500, ChiSquare = 9.9291e-01 1.Q39 HE22 = 6.863(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.2123e-01 1.Q39 N = 128.567(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.5940e-02 1.Q39 NE2 = 112.756(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.0647e-01 1.I40 C = 174.390(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.4701e-01 1.I40 CA = 60.582(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.0129e-01 1.I40 CB = 40.048(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.8269e-01 1.I40 CG1 = 28.278(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.3529e-01 1.I40 CG2 = 19.218(D), Expected = 17.53, Std = 1.3600, ChiSquare = 2.1454e-01 1.I40 CD1 = 14.029(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1983e-01 1.I40 H = 8.851(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.0107e-01 1.I40 HA = 5.087(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.0531e-01 1.I40 HB = 1.781(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.9725e-01 1.I40 HG12 = 1.808(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.8683e-01 1.I40 HG13 = 1.808(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.3173e-01 1.I40 HG21 = 0.741(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1447e-01 1.I40 HG22 = 0.741(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1447e-01 1.I40 HG23 = 0.741(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1447e-01 1.I40 HD11 = 0.709(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2034e-01 1.I40 HD12 = 0.709(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2034e-01 1.I40 HD13 = 0.709(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2034e-01 1.I40 N = 123.962(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.5883e-01 1.V41 C = 175.487(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.4419e-01 1.V41 CA = 59.980(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.8015e-01 1.V41 CB = 35.868(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.9590e-02 1.V41 CG1 = 21.783(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.2942e-01 1.V41 CG2 = 21.797(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.3067e-01 1.V41 H = 9.090(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.3247e-01 1.V41 HA = 4.822(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.7587e-01 1.V41 HB = 2.161(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.7165e-01 1.V41 HG11 = 0.744(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4082e-01 1.V41 HG12 = 0.744(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4082e-01 1.V41 HG13 = 0.744(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4082e-01 1.V41 HG21 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.V41 HG22 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.V41 HG23 = 0.938(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.2211e-01 1.V41 N = 126.354(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.5078e-01 1.A42 C = 175.944(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.9912e-01 1.A42 CA = 50.591(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.9796e-01 1.A42 CB = 22.432(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.1492e-02 1.A42 H = 9.513(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.8645e-02 1.A42 HA = 5.137(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.6242e-02 1.A42 HB1 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A42 HB2 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A42 HB3 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A42 N = 128.406(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.4370e-01 1.R43 C = 175.510(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.5751e-01 1.R43 CA = 54.162(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.5890e-01 1.R43 CB = 31.200(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.8468e-01 1.R43 CG = 27.631(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.2571e-01 1.R43 CD = 42.838(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1443e-01 1.R43 H = 7.720(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.9396e-01 1.R43 HA = 4.959(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.5197e-01 1.R43 HB2 = 1.454(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.1334e-01 1.R43 HB3 = 1.454(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.7446e-01 1.R43 HG2 = 1.379(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.7931e-01 1.R43 HG3 = 1.379(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.7878e-01 1.R43 HD2 = 3.110(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.6676e-01 1.R43 HD3 = 3.110(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.6932e-01 1.R43 N = 121.795(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.8687e-01 1.L44 C = 177.840(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.6771e-01 1.L44 CA = 54.724(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.7401e-01 1.L44 CB = 41.712(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5042e-01 1.L44 CG = 27.815(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.4675e-01 1.L44 CD1 = 26.006(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1863e-01 1.L44 CD2 = 23.452(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.2501e-01 1.L44 H = 9.164(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.5074e-01 1.L44 HA = 5.021(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.3583e-01 1.L44 HB2 = 1.765(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.4847e-01 1.L44 HB3 = 2.207(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.6348e-02 1.L44 HG = 1.814(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.5694e-01 1.L44 HD11 = 1.018(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3850e-01 1.L44 HD12 = 1.018(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3850e-01 1.L44 HD13 = 1.018(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3850e-01 1.L44 HD21 = 0.802(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0392e-01 1.L44 HD22 = 0.802(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0392e-01 1.L44 HD23 = 0.802(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0392e-01 1.L44 N = 129.087(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.3872e-02 1.K45 CA = 59.016(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.4768e-01 1.K45 CB = 34.102(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6107e-01 1.K45 CG = 26.660(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.1726e-01 1.K45 CD = 29.896(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.8612e-01 1.K45 H = 8.396(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3135e-01 1.K45 HA = 3.950(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.6706e-01 1.K45 HB2 = 1.890(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.5994e-01 1.K45 HB3 = 1.708(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.0566e-01 1.K45 HG2 = 1.320(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.4750e-01 1.K45 HG3 = 1.222(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.4757e-01 1.K45 HD2 = 1.656(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.3438e-01 1.K45 HD3 = 1.784(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.0295e-01 1.K45 HE2 = 3.054(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.8065e-01 1.K45 HE3 = 3.054(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.7153e-01 1.K45 N = 119.674(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.1512e-01 1.N48 C = 175.098(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2345e-01 1.N48 CA = 54.764(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.1501e-01 1.N48 CB = 39.265(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.3368e-01 1.N48 HA = 4.709(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.1373e-01 1.N48 HB2 = 3.093(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.6129e-01 1.N48 HB3 = 2.773(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.4444e-01 1.N48 HD21 = 7.573(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.4223e-01 1.N48 HD22 = 6.911(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.4025e-01 1.N48 ND2 = 113.190(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.4359e-01 1.R49 C = 175.601(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.9025e-01 1.R49 CA = 57.051(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.0318e-01 1.R49 CB = 32.121(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.3745e-01 1.R49 CG = 28.500(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.8237e-01 1.R49 CD = 43.788(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.7545e-01 1.R49 H = 7.923(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.0329e-01 1.R49 HA = 4.368(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8248e-01 1.R49 HB2 = 1.798(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.7636e-01 1.R49 HB3 = 1.798(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.9205e-01 1.R49 HG2 = 1.648(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.7267e-01 1.R49 HG3 = 1.576(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.0121e-01 1.R49 HD2 = 3.205(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.2321e-01 1.R49 HD3 = 3.149(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.5051e-01 1.R49 N = 119.826(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.9126e-01 1.Q50 C = 175.578(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.0737e-01 1.Q50 CA = 55.125(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.9953e-01 1.Q50 CB = 32.121(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.0730e-01 1.Q50 CG = 36.035(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.0408e-02 1.Q50 H = 8.547(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.7942e-01 1.Q50 HA = 5.441(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7825e-03 1.Q50 HB2 = 1.988(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.0413e-01 1.Q50 HB3 = 1.848(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.3903e-01 1.Q50 HG2 = 2.435(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.7016e-01 1.Q50 HG3 = 1.972(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.7284e-01 1.Q50 HE21 = 7.615(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.0466e-01 1.Q50 HE22 = 7.082(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.8794e-01 1.Q50 N = 120.767(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0753e-01 1.Q50 NE2 = 111.045(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.3148e-01 1.V51 C = 175.258(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.4890e-01 1.V51 CA = 59.338(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.7042e-01 1.V51 CB = 36.155(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.5696e-02 1.V51 CG1 = 22.121(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.4267e-01 1.V51 CG2 = 19.918(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.8965e-01 1.V51 H = 8.630(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.1183e-01 1.V51 HA = 4.826(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.7284e-01 1.V51 HB = 2.159(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.7591e-01 1.V51 HG11 = 0.730(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.0052e-01 1.V51 HG12 = 0.730(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.0052e-01 1.V51 HG13 = 0.730(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.0052e-01 1.V51 HG21 = 0.911(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9179e-01 1.V51 HG22 = 0.911(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9179e-01 1.V51 HG23 = 0.911(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9179e-01 1.V51 N = 116.678(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.2570e-01 1.C52 C = 174.527(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.3808e-01 1.C52 CA = 58.054(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.4111e-01 1.C52 CB = 43.162(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.5781e-02 1.C52 H = 9.095(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.9269e-01 1.C52 HA = 5.278(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.6117e-01 1.C52 HB2 = 3.675(D), Expected = 2.96, Std = 0.4400, ChiSquare = 1.0416e-01 1.C52 HB3 = 2.932(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.2725e-01 1.C52 N = 124.549(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.4530e-01 1.I53 C = 173.019(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.4035e-01 1.I53 CA = 58.897(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1139e-01 1.I53 CB = 42.201(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.7091e-02 1.I53 CG1 = 27.986(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.6951e-01 1.I53 CG2 = 18.126(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.6122e-01 1.I53 CD1 = 14.665(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.5959e-01 1.I53 H = 8.485(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.6306e-01 1.I53 HA = 4.973(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.5675e-01 1.I53 HB = 1.547(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.2172e-01 1.I53 HG12 = 1.364(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.3367e-01 1.I53 HG13 = 1.150(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.2228e-01 1.I53 HG21 = 0.740(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.I53 HG22 = 0.740(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.I53 HG23 = 0.740(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.I53 HD11 = 0.732(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5769e-01 1.I53 HD12 = 0.732(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5769e-01 1.I53 HD13 = 0.732(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5769e-01 1.I53 N = 122.581(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.9339e-01 1.D54 CA = 51.574(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.2479e-01 1.D54 CB = 42.515(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.1285e-01 1.D54 H = 7.661(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.6315e-01 1.D54 HA = 3.611(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.2180e-03 1.D54 HB2 = 2.702(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.4481e-01 1.D54 HB3 = 2.266(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.5938e-01 1.D54 N = 125.772(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.8453e-01 1.P55 C = 176.126(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.7943e-01 1.P55 CA = 63.993(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.6270e-01 1.P55 CB = 33.002(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.2893e-01 1.P55 CG = 27.631(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.7234e-01 1.P55 CD = 51.251(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4701e-01 1.P55 HA = 4.010(D), Expected = 4.40, Std = 0.3300, ChiSquare = 2.3728e-01 1.P55 HB2 = 1.881(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.6965e-01 1.P55 HB3 = 2.171(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.3479e-01 1.P55 HG2 = 1.872(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.5158e-01 1.P55 HG3 = 1.811(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.8739e-01 1.P55 HD2 = 3.420(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.1109e-01 1.P55 HD3 = 3.420(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.2613e-01 1.K56 C = 177.931(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.1860e-01 1.K56 CA = 56.770(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.3479e-01 1.K56 CB = 32.023(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.6654e-01 1.K56 CG = 25.270(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.3666e-01 1.K56 CD = 28.925(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.7415e-01 1.K56 CE = 41.868(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.7860e-01 1.K56 H = 7.930(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6477e-01 1.K56 HA = 3.988(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.2158e-01 1.K56 HB2 = 1.787(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.7766e-01 1.K56 HB3 = 1.747(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.7932e-01 1.K56 HG2 = 1.398(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.1424e-01 1.K56 HG3 = 1.361(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6866e-01 1.K56 HD2 = 1.691(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.1274e-01 1.K56 HD3 = 1.691(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.7914e-01 1.K56 HE2 = 3.026(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.7692e-01 1.K56 HE3 = 3.026(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.6191e-01 1.K56 N = 112.924(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.1128e-02 1.L57 C = 179.416(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2048e-01 1.L57 CA = 56.088(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2609e-01 1.L57 CB = 42.191(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4953e-01 1.L57 CG = 27.631(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.3915e-01 1.L57 CD1 = 26.013(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1610e-01 1.L57 CD2 = 23.425(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1314e-01 1.L57 H = 7.161(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.0005e-01 1.L57 HA = 4.059(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.7868e-01 1.L57 HB2 = 1.257(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.9916e-01 1.L57 HB3 = 1.050(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.9170e-01 1.L57 HG = 1.900(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.3728e-01 1.L57 HD11 = 1.079(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.3999e-01 1.L57 HD12 = 1.079(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.3999e-01 1.L57 HD13 = 1.079(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.3999e-01 1.L57 HD21 = 1.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.3283e-01 1.L57 HD22 = 1.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.3283e-01 1.L57 HD23 = 1.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.3283e-01 1.L57 N = 120.593(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4528e-01 1.K58 C = 178.937(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.5076e-01 1.K58 CA = 60.301(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.2771e-01 1.K58 CB = 32.121(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0703e-01 1.K58 CG = 25.074(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7065e-01 1.K58 CD = 29.576(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.6843e-01 1.K58 CE = 42.495(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.6063e-01 1.K58 H = 8.720(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.7706e-01 1.K58 HA = 3.911(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.1455e-01 1.K58 HB2 = 2.030(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.1731e-01 1.K58 HB3 = 2.030(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.8279e-01 1.K58 HG2 = 1.608(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.5999e-01 1.K58 HG3 = 1.571(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.2995e-01 1.K58 HD2 = 1.833(D), Expected = 1.61, Std = 0.2200, ChiSquare = 3.1076e-01 1.K58 HD3 = 1.799(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.6571e-01 1.K58 HE2 = 3.060(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.6122e-01 1.K58 HE3 = 3.060(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.5325e-01 1.K58 N = 125.479(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.4007e-01 1.W59 C = 178.868(D), Expected = 176.12, Std = 2.0100, ChiSquare = 1.7157e-01 1.W59 CA = 58.897(D), Expected = 57.66, Std = 2.5800, ChiSquare = 6.3161e-01 1.W59 CB = 28.036(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.2606e-01 1.W59 CD1 = 128.682(D), Expected = 126.51, Std = 1.8300, ChiSquare = 2.3527e-01 1.W59 CE3 = 121.176(D), Expected = 120.43, Std = 1.7900, ChiSquare = 6.7685e-01 1.W59 CZ2 = 114.182(D), Expected = 114.26, Std = 1.1200, ChiSquare = 9.4448e-01 1.W59 CZ3 = 121.176(D), Expected = 121.35, Std = 1.5300, ChiSquare = 9.0946e-01 1.W59 CH2 = 124.023(D), Expected = 123.86, Std = 1.4200, ChiSquare = 9.0861e-01 1.W59 H = 7.811(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.4430e-01 1.W59 HA = 4.664(D), Expected = 4.68, Std = 0.5300, ChiSquare = 9.7592e-01 1.W59 HB2 = 3.615(D), Expected = 3.19, Std = 0.3500, ChiSquare = 2.2464e-01 1.W59 HB3 = 3.306(D), Expected = 3.12, Std = 0.3600, ChiSquare = 6.0539e-01 1.W59 HD1 = 7.743(D), Expected = 7.14, Std = 0.3600, ChiSquare = 9.3934e-02 1.W59 HE1 = 10.309(D), Expected = 10.08, Std = 0.6600, ChiSquare = 7.2861e-01 1.W59 HE3 = 7.363(D), Expected = 7.31, Std = 0.4100, ChiSquare = 8.9715e-01 1.W59 HZ2 = 7.032(D), Expected = 7.28, Std = 0.3300, ChiSquare = 4.5234e-01 1.W59 HZ3 = 6.631(D), Expected = 6.86, Std = 0.4000, ChiSquare = 5.6698e-01 1.W59 HH2 = 6.722(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.0827e-01 1.W59 N = 113.433(D), Expected = 121.68, Std = 4.1800, ChiSquare = 4.8499e-02 1.W59 NE1 = 130.751(D), Expected = 129.32, Std = 2.1100, ChiSquare = 4.9765e-01 1.I60 C = 177.726(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2853e-01 1.I60 CA = 64.314(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1300e-01 1.I60 CB = 35.897(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7606e-01 1.I60 CG1 = 26.986(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.6650e-01 1.I60 CG2 = 17.277(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.5242e-01 1.I60 CD1 = 16.953(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.4894e-02 1.I60 H = 6.461(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.4729e-03 1.I60 HA = 3.304(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.1775e-01 1.I60 HB = 1.749(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.1487e-01 1.I60 HG12 = -0.395(S), Expected = 1.28, Std = 0.4000, ChiSquare = 2.8204e-05 1.I60 HG13 = 0.126(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.4557e-03 1.I60 HG21 = 0.527(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.6812e-01 1.I60 HG22 = 0.527(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.6812e-01 1.I60 HG23 = 0.527(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.6812e-01 1.I60 HD11 = 0.533(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1223e-01 1.I60 HD12 = 0.533(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1223e-01 1.I60 HD13 = 0.533(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.1223e-01 1.I60 N = 124.379(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9523e-01 1.Q61 C = 178.434(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7605e-01 1.Q61 CA = 59.379(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8931e-01 1.Q61 CB = 28.272(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.1398e-01 1.Q61 CG = 34.102(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.5800e-01 1.Q61 H = 7.624(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.1241e-01 1.Q61 HA = 3.748(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.3548e-01 1.Q61 HB2 = 2.264(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.9200e-01 1.Q61 HB3 = 2.190(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.4376e-01 1.Q61 HG2 = 2.381(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.2126e-01 1.Q61 HG3 = 2.381(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.5368e-01 1.Q61 HE21 = 7.078(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.1885e-01 1.Q61 HE22 = 7.925(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.9704e-02 1.Q61 N = 119.070(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.1982e-01 1.Q61 NE2 = 115.396(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.0364e-02 1.E62 C = 179.051(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6337e-01 1.E62 CA = 59.659(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6308e-01 1.E62 CB = 30.457(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9495e-01 1.E62 CG = 37.308(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.1407e-01 1.E62 H = 8.064(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.5210e-01 1.E62 HA = 4.083(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.8377e-01 1.E62 HB2 = 2.110(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.6823e-01 1.E62 HB3 = 2.251(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.5647e-01 1.E62 HG2 = 2.530(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.1568e-01 1.E62 HG3 = 2.284(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.7718e-01 1.E62 N = 117.166(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.1398e-01 1.Y63 C = 178.617(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.0597e-01 1.Y63 CA = 61.184(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.2371e-01 1.Y63 CB = 39.461(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.4795e-01 1.Y63 CD1 = 133.083(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.8907e-01 1.Y63 CE1 = 118.325(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.3994e-01 1.Y63 H = 7.924(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.8750e-01 1.Y63 HA = 4.254(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.0195e-01 1.Y63 HB2 = 3.292(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.0187e-01 1.Y63 HB3 = 3.445(D), Expected = 2.84, Std = 0.3900, ChiSquare = 1.2083e-01 1.Y63 HD1 = 7.173(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.1794e-01 1.Y63 HD2 = 7.173(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.1794e-01 1.Y63 HE1 = 6.831(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.6897e-01 1.Y63 HE2 = 6.831(D), Expected = 6.71, Std = 0.2300, ChiSquare = 5.9883e-01 1.Y63 N = 121.271(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.5809e-01 1.L64 C = 179.553(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.9551e-01 1.L64 CA = 58.014(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6104e-01 1.L64 CB = 42.191(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4953e-01 1.L64 CG = 26.984(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.5287e-01 1.L64 CD1 = 26.604(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.3605e-01 1.L64 CD2 = 23.313(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.6463e-01 1.L64 H = 8.260(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6319e-01 1.L64 HA = 3.954(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.3614e-01 1.L64 HB2 = 1.952(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.1447e-01 1.L64 HB3 = 1.214(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.9533e-01 1.L64 HG = 1.925(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.0855e-01 1.L64 HD11 = 0.698(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5267e-01 1.L64 HD12 = 0.698(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5267e-01 1.L64 HD13 = 0.698(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5267e-01 1.L64 HD21 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L64 HD22 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L64 HD23 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L64 N = 116.299(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.5390e-01 1.E65 C = 179.279(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.1669e-01 1.E65 CA = 60.301(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5378e-01 1.E65 CB = 29.870(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3513e-01 1.E65 CG = 37.406(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.7612e-01 1.E65 H = 8.454(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.3354e-01 1.E65 HA = 3.840(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.1731e-01 1.E65 HB2 = 2.242(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.9045e-01 1.E65 HB3 = 2.085(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.7957e-01 1.E65 HG2 = 2.476(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.2662e-01 1.E65 HG3 = 2.253(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.8912e-01 1.E65 N = 118.616(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5504e-01 1.K66 C = 178.457(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.6361e-01 1.K66 CA = 58.496(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.8223e-01 1.K66 CB = 32.400(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2657e-01 1.K66 CG = 25.336(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.9307e-01 1.K66 CD = 29.249(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.8901e-01 1.K66 CE = 42.838(D), Expected = 41.89, Std = 0.8200, ChiSquare = 2.4764e-01 1.K66 H = 7.575(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.0536e-01 1.K66 HA = 4.212(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.9513e-01 1.K66 HB2 = 1.944(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.1182e-01 1.K66 HB3 = 2.017(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.0493e-01 1.K66 HG2 = 1.641(D), Expected = 1.37, Std = 0.2600, ChiSquare = 2.9727e-01 1.K66 HG3 = 1.592(D), Expected = 1.35, Std = 0.2800, ChiSquare = 3.8743e-01 1.K66 HD2 = 1.715(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.3317e-01 1.K66 HD3 = 1.715(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.0116e-01 1.K66 HE2 = 3.006(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.5081e-01 1.K66 HE3 = 3.006(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.3123e-01 1.K66 N = 117.166(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.0290e-01 1.C67 C = 174.893(D), Expected = 174.95, Std = 2.0700, ChiSquare = 9.7803e-01 1.C67 CA = 56.329(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.5392e-01 1.C67 CB = 45.235(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.3953e-02 1.C67 H = 7.918(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.8114e-01 1.C67 HA = 4.526(D), Expected = 4.66, Std = 0.5500, ChiSquare = 8.0751e-01 1.C67 HB2 = 3.074(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.9556e-01 1.C67 HB3 = 2.980(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.4488e-01 1.C67 N = 115.330(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.9690e-01 1.L68 C = 176.812(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.2837e-01 1.L68 CA = 55.366(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0508e-01 1.L68 CB = 43.278(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.0663e-01 1.L68 CG = 27.307(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.3187e-01 1.L68 CD1 = 26.013(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1610e-01 1.L68 CD2 = 23.998(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.7560e-01 1.L68 H = 7.559(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.0193e-01 1.L68 HA = 4.490(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1757e-01 1.L68 HB2 = 1.738(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.0657e-01 1.L68 HB3 = 1.595(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.3497e-01 1.L68 HG = 1.700(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.6478e-01 1.L68 HD11 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L68 HD12 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L68 HD13 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L68 HD21 = 0.867(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.3663e-01 1.L68 HD22 = 0.867(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.3663e-01 1.L68 HD23 = 0.867(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.3663e-01 1.L68 N = 120.930(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1152e-01 1.N69 CA = 53.761(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.0642e-01 1.N69 CB = 39.069(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.2255e-01 1.N69 H = 8.265(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.0524e-01 1.N69 HA = 4.669(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.9778e-01 1.N69 HB2 = 2.853(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.8968e-01 1.N69 HB3 = 2.607(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.6477e-01 1.N69 HD21 = 7.554(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.7084e-01 1.N69 HD22 = 6.813(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.0455e-01 1.N69 N = 120.279(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.3782e-01 1.N69 ND2 = 111.986(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3190e-01 1.K70 CA = 57.722(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2566e-01 1.K70 CB = 34.102(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6107e-01 1.K70 CG = 25.042(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.9300e-01 1.K70 CD = 29.572(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7094e-01 1.K70 H = 7.840(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.5967e-01 1.K70 HA = 4.175(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.2906e-01 1.K70 HB2 = 1.849(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.8255e-01 1.K70 HB3 = 1.704(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.9393e-01 1.K70 HG2 = 1.400(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0814e-01 1.K70 HG3 = 1.400(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.5827e-01 1.K70 HD2 = 1.681(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4690e-01 1.K70 HD3 = 1.681(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.1274e-01 1.K70 HE2 = 3.035(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.4500e-01 1.K70 HE3 = 3.035(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.3197e-01 1.K70 N = 127.034(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.1245e-01 2.M3 C = 176.332(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.4202e-01 2.M3 CA = 55.902(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.2569e-01 2.M3 CB = 33.026(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.8718e-01 2.M3 HA = 4.472(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.9723e-01 2.M3 HB2 = 2.124(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.8219e-01 2.M3 HB3 = 2.047(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.6686e-01 2.M3 HG2 = 2.656(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.0013e-01 2.M3 HG3 = 2.575(D), Expected = 2.39, Std = 0.3800, ChiSquare = 6.2637e-01 2.E4 C = 177.132(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.9312e-01 2.E4 CA = 57.410(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6565e-01 2.E4 CG = 36.797(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.6373e-01 2.E4 H = 8.329(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.9865e-01 2.E4 HA = 4.282(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.3779e-01 2.E4 HB2 = 2.088(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.4608e-01 2.E4 HB3 = 1.986(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.8612e-01 2.E4 HG2 = 2.275(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8100e-01 2.E4 HG3 = 2.275(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.0953e-01 2.E4 N = 121.884(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2720e-01 2.G5 C = 174.207(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.5774e-01 2.G5 CA = 45.731(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.7616e-01 2.G5 H = 8.335(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9386e-01 2.G5 HA2 = 3.941(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3753e-01 2.G5 HA3 = 3.941(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.1177e-01 2.G5 N = 110.055(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2075e-01 2.I6 C = 176.401(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7413e-01 2.I6 CA = 61.558(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.8452e-01 2.I6 CB = 39.436(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.8989e-01 2.I6 CG1 = 27.496(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.9864e-01 2.I6 CG2 = 18.069(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.9187e-01 2.I6 CD1 = 13.418(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.9427e-01 2.I6 H = 7.831(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0907e-01 2.I6 HA = 4.269(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.7373e-01 2.I6 HB = 1.887(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.1215e-01 2.I6 HG12 = 1.439(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.9100e-01 2.I6 HG13 = 1.170(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.6109e-01 2.I6 HG21 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 2.I6 HG22 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 2.I6 HG23 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 2.I6 HD11 = 0.848(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6238e-01 2.I6 HD12 = 0.848(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6238e-01 2.I6 HD13 = 0.848(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6238e-01 2.I6 N = 119.606(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.6489e-01 2.S7 C = 174.550(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.6754e-01 2.S7 CA = 58.667(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7957e-01 2.S7 CB = 64.072(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5418e-01 2.S7 H = 8.324(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4055e-01 2.S7 HA = 4.535(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.9064e-01 2.S7 HB2 = 3.913(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.9498e-01 2.S7 HB3 = 3.815(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.9686e-01 2.S7 N = 119.717(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.2886e-01 2.I8 C = 175.921(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.7050e-01 2.I8 CA = 61.935(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.0348e-01 2.I8 CB = 39.436(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.8989e-01 2.I8 CG1 = 27.370(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.3962e-01 2.I8 CG2 = 18.069(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.9187e-01 2.I8 CD1 = 13.418(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.9427e-01 2.I8 H = 7.921(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.9754e-01 2.I8 HA = 4.205(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.6439e-01 2.I8 HB = 1.786(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.8349e-01 2.I8 HG12 = 1.256(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.5216e-01 2.I8 HG13 = 1.065(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.6046e-01 2.I8 HG21 = 0.774(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.8818e-01 2.I8 HG22 = 0.774(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.8818e-01 2.I8 HG23 = 0.774(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.8818e-01 2.I8 HD11 = 0.777(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3802e-01 2.I8 HD12 = 0.777(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3802e-01 2.I8 HD13 = 0.777(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3802e-01 2.I8 N = 121.730(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.4970e-01 2.T10 C = 174.459(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.6329e-01 2.T10 CA = 62.061(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5105e-01 2.T10 CB = 70.608(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.9013e-01 2.T10 CG2 = 21.965(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0850e-01 2.T10 H = 8.007(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.0706e-01 2.T10 HA = 4.419(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.3193e-01 2.T10 HB = 4.252(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.0376e-01 2.T10 HG21 = 1.187(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 2.T10 HG22 = 1.187(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 2.T10 HG23 = 1.187(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 2.T10 N = 115.642(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.6272e-01 2.S11 C = 174.504(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4623e-01 2.S11 CA = 58.919(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2341e-01 2.S11 CB = 64.198(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.8799e-01 2.S11 H = 8.211(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0690e-01 2.S11 HA = 4.507(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.4618e-01 2.S11 HB2 = 3.939(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1343e-01 2.S11 HB3 = 3.900(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.5308e-01 2.S11 N = 117.260(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8070e-01 2.D12 C = 176.058(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.4506e-01 2.D12 CA = 55.022(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7009e-01 2.D12 CB = 41.825(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.5967e-01 2.D12 H = 8.323(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8212e-01 2.D12 HA = 4.620(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2531e-01 2.D12 HB2 = 2.704(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.5093e-01 2.D12 HB3 = 2.657(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.9145e-01 2.D12 N = 122.020(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.2265e-01 2.N13 C = 175.030(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.9334e-01 2.N13 CA = 53.765(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.0474e-01 2.N13 CB = 39.562(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.0587e-01 2.N13 H = 8.230(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.6139e-01 2.N13 HA = 4.707(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.1814e-01 2.N13 HB2 = 2.834(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.3829e-01 2.N13 HB3 = 2.687(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.4860e-01 2.N13 N = 118.317(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.7910e-01 2.T15 C = 174.413(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.4248e-01 2.T15 CA = 62.187(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8983e-01 2.T15 CB = 70.341(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0777e-01 2.T15 CG2 = 21.965(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0850e-01 2.T15 H = 7.993(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.9034e-01 2.T15 HA = 4.301(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.4046e-01 2.T15 HB = 4.211(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.0112e-01 2.T15 HG21 = 1.189(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01 2.T15 HG22 = 1.189(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01 2.T15 HG23 = 1.189(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01 2.T15 N = 115.937(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.1333e-01 2.E16 C = 176.766(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.5747e-01 2.E16 CA = 57.410(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6565e-01 2.E16 CB = 30.620(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.2285e-01 2.E16 CG = 36.923(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.9448e-01 2.E16 H = 8.378(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.3516e-01 2.E16 HA = 4.268(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.6498e-01 2.E16 HB2 = 2.069(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.1550e-01 2.E16 HB3 = 1.960(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9622e-01 2.E16 HG2 = 2.278(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.6961e-01 2.E16 HG3 = 2.278(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9872e-01 2.E16 N = 123.052(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.9367e-01 2.E17 C = 176.880(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.9591e-01 2.E17 CA = 57.410(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6565e-01 2.E17 CB = 30.525(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6462e-01 2.E17 CG = 36.923(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.9448e-01 2.E17 H = 8.326(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.9459e-01 2.E17 HA = 4.274(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.5332e-01 2.E17 HB2 = 2.066(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.2661e-01 2.E17 HB3 = 1.959(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9278e-01 2.E17 HG2 = 2.278(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.6961e-01 2.E17 HG3 = 2.278(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9872e-01 2.E17 N = 121.688(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.6988e-01 2.M18 C = 177.086(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.6466e-01 2.M18 CA = 56.279(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.3959e-01 2.M18 CB = 33.026(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.8718e-01 2.M18 H = 8.309(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.3491e-01 2.M18 HA = 4.473(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.9558e-01 2.M18 HB2 = 2.116(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.0031e-01 2.M18 HB3 = 2.030(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.0635e-01 2.M18 HG2 = 2.633(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.4281e-01 2.M18 HG3 = 2.546(D), Expected = 2.39, Std = 0.3800, ChiSquare = 6.8142e-01 2.M18 N = 121.270(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.4100e-01 2.G19 C = 174.481(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.4518e-01 2.G19 CA = 45.847(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.1072e-01 2.G19 H = 8.335(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9386e-01 2.G19 HA2 = 4.054(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2040e-01 2.G19 HA3 = 4.054(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.7725e-01 2.G19 N = 110.055(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2075e-01 2.S20 C = 175.327(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.8104e-01 2.S20 CA = 58.919(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2341e-01 2.S20 CB = 64.575(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.0052e-01 2.S20 H = 8.230(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.3246e-01 2.S20 HA = 4.476(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.9202e-01 2.S20 HB2 = 3.940(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1033e-01 2.S20 HB3 = 3.880(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1153e-01 2.S20 N = 115.664(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.6108e-01 2.G21 C = 174.002(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.4402e-01 2.G21 CA = 45.721(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8188e-01 2.G21 H = 8.354(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.7055e-01 2.G21 HA2 = 3.941(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3753e-01 2.G21 HA3 = 3.941(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.1177e-01 2.G21 N = 110.872(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.5611e-01 2.D22 C = 176.355(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.7949e-01 2.D22 CA = 54.771(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.6817e-01 2.D22 CB = 41.699(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.1317e-01 2.D22 H = 8.065(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.7272e-01 2.D22 HA = 4.621(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2283e-01 2.D22 HB2 = 2.650(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8775e-01 2.D22 HB3 = 2.528(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.3733e-01 2.D22 N = 120.530(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7520e-01 2.D24 C = 176.835(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.0369e-01 2.D24 CA = 55.022(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7009e-01 2.D24 CB = 41.825(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.5967e-01 2.D24 H = 8.322(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8349e-01 2.D24 HA = 4.626(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1043e-01 2.D24 HB2 = 2.715(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.8466e-01 2.D24 HB3 = 2.658(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.9430e-01 2.D24 N = 121.417(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4249e-01 2.S25 C = 175.075(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.9137e-01 2.S25 CA = 59.347(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.6197e-01 2.S25 CB = 63.879(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.5743e-01 2.S25 H = 8.155(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.3221e-01 2.S25 HA = 4.391(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.2392e-01 2.S25 HB2 = 3.940(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1033e-01 2.S25 HB3 = 3.902(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.4728e-01 2.S25 N = 116.126(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.6510e-01 2.M26 C = 176.355(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.3327e-01 2.M26 CA = 56.279(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.3959e-01 2.M26 CB = 32.900(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.6795e-01 2.M26 CG = 32.900(D), Expected = 32.01, Std = 1.2400, ChiSquare = 4.7292e-01 2.M26 H = 8.221(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.4817e-01 2.M26 HA = 4.476(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.9064e-01 2.M26 HB2 = 2.129(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.7092e-01 2.M26 HB3 = 2.032(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.0169e-01 2.M26 HG2 = 2.617(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.7353e-01 2.M26 HG3 = 2.535(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.0277e-01 2.M26 N = 121.210(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.5373e-01 2.K27 C = 176.355(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.8669e-01 2.K27 CA = 56.656(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.9369e-01 2.K27 CB = 33.529(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.7802e-01 2.K27 CG = 25.107(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.4771e-01 2.K27 CD = 29.632(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.3380e-01 2.K27 CE = 42.579(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.0077e-01 2.K27 H = 8.025(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8332e-01 2.K27 HA = 4.312(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2395e-01 2.K27 HB2 = 1.832(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.3523e-01 2.K27 HB3 = 1.753(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.6160e-01 2.K27 HG2 = 1.420(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.4750e-01 2.K27 HG3 = 1.420(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.0259e-01 2.K27 HD2 = 1.664(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.0610e-01 2.K27 HD3 = 1.664(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.7112e-01 2.K27 HE2 = 2.997(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.8528e-01 2.K27 HE3 = 2.997(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.6356e-01 2.K27 N = 121.457(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.1403e-01 2.E28 H = 8.222(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.5476e-01 2.E28 N = 122.740(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5196e-01 2.P29 C = 176.812(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6725e-01 2.P29 CA = 63.821(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.4668e-01 2.P29 CB = 32.272(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.2062e-01 2.P29 CG = 27.873(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.1896e-01 2.P29 CD = 51.000(D), Expected = 50.32, Std = 0.9900, ChiSquare = 4.9217e-01 2.P29 HA = 4.355(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.9153e-01 2.P29 HB2 = 2.217(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.9548e-01 2.P29 HB3 = 1.805(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.8805e-01 2.P29 HG2 = 1.992(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.4148e-01 2.P29 HG3 = 1.992(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.8041e-01 2.P29 HD2 = 3.787(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.9548e-01 2.P29 HD3 = 3.683(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.5152e-01 2.A30 C = 177.589(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.4348e-01 2.A30 CA = 52.873(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.9273e-01 2.A30 CB = 19.703(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.0492e-01 2.A30 H = 8.267(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1109e-01 2.A30 HA = 4.269(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.8368e-01 2.A30 HB1 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 2.A30 HB2 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 2.A30 HB3 = 1.322(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 2.A30 N = 123.577(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.2191e-01 2.F31 C = 175.624(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.1835e-01 2.F31 CA = 58.039(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.8727e-01 2.F31 CB = 40.055(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.7519e-01 2.F31 CD1 = 132.047(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.9228e-01 2.F31 CE1 = 132.047(D), Expected = 130.71, Std = 1.3000, ChiSquare = 3.0373e-01 2.F31 CZ = 129.978(D), Expected = 129.21, Std = 1.4300, ChiSquare = 5.9122e-01 2.F31 H = 8.019(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.3578e-01 2.F31 HA = 4.621(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.8740e-01 2.F31 HB2 = 3.127(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.3142e-01 2.F31 HB3 = 3.049(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.6608e-01 2.F31 HD1 = 7.261(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.1673e-01 2.F31 HD2 = 7.261(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.1673e-01 2.F31 HE1 = 7.368(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.5287e-01 2.F31 HE2 = 7.368(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.6812e-01 2.F31 HZ = 7.320(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.4612e-01 2.F31 N = 118.994(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.2760e-01 2.R32 C = 175.875(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.9213e-01 2.R32 CA = 56.154(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.8973e-01 2.R32 CB = 31.643(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.0634e-01 2.R32 CG = 27.300(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.4021e-01 2.R32 CD = 43.961(D), Expected = 43.16, Std = 0.8800, ChiSquare = 3.6270e-01 2.R32 H = 8.029(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.2942e-01 2.R32 HA = 4.309(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.8439e-01 2.R32 HB2 = 1.817(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.2034e-01 2.R32 HB3 = 1.710(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.5827e-01 2.R32 HG2 = 1.550(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.4095e-01 2.R32 HG3 = 1.550(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.7249e-01 2.R32 HD2 = 3.168(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.4148e-01 2.R32 HD3 = 3.168(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.9368e-01 2.R32 N = 122.929(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.6290e-01 2.E33 C = 176.766(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.5747e-01 2.E33 CA = 57.285(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.8664e-01 2.E33 CB = 30.512(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.7039e-01 2.E33 CG = 36.797(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.6373e-01 2.E33 H = 8.374(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4055e-01 2.E33 HA = 4.276(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.4944e-01 2.E33 HB2 = 2.063(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3776e-01 2.E33 HB3 = 1.960(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9622e-01 2.E33 HG2 = 2.279(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.6582e-01 2.E33 HG3 = 2.279(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9513e-01 2.E33 N = 122.719(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5600e-01 2.E34 C = 176.560(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.7369e-01 2.E34 CA = 57.400(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6947e-01 2.E34 CB = 30.530(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6240e-01 2.E34 CG = 36.797(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.6373e-01 2.E34 H = 8.509(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.6159e-01 2.E34 HA = 4.271(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.5915e-01 2.E34 HB2 = 2.063(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3776e-01 2.E34 HB3 = 1.957(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.8591e-01 2.E34 HG2 = 2.273(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8860e-01 2.E34 HG3 = 2.273(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.1674e-01 2.E34 N = 122.122(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7650e-01 2.N35 C = 175.258(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.9465e-01 2.N35 CA = 53.765(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.0474e-01 2.N35 CB = 39.562(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.0587e-01 2.N35 H = 8.362(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7214e-01 2.N35 HA = 4.693(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.4906e-01 2.N35 HB2 = 2.831(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.4599e-01 2.N35 HB3 = 2.751(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9758e-01 2.N35 N = 119.552(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.7734e-01 2.A36 C = 177.520(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.1774e-01 2.A36 CA = 52.873(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.9273e-01 2.A36 CB = 19.703(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.0492e-01 2.A36 H = 8.155(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4021e-01 2.A36 HA = 4.265(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.9093e-01 2.A36 HB1 = 1.326(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2645e-01 2.A36 HB2 = 1.326(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2645e-01 2.A36 HB3 = 1.326(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.2645e-01 2.A36 N = 124.376(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.4614e-01 2.N37 C = 175.144(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4388e-01 2.N37 CA = 53.640(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.5758e-01 2.N37 CB = 39.311(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.1328e-01 2.N37 H = 8.210(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3652e-01 2.N37 HA = 4.688(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.6012e-01 2.N37 HB2 = 2.749(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.4400e-01 2.N37 HB3 = 2.689(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.5335e-01 2.N37 N = 117.103(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.5030e-01 2.F38 C = 175.601(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.2753e-01 2.F38 CA = 58.165(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.7362e-01 2.F38 CB = 39.939(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.8053e-01 2.F38 CD1 = 132.309(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.3671e-01 2.F38 CE1 = 131.791(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.0567e-01 2.F38 H = 7.997(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.1414e-01 2.F38 HA = 4.623(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.9020e-01 2.F38 HB2 = 3.208(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.7401e-01 2.F38 HB3 = 3.044(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.7564e-01 2.F38 HD1 = 7.267(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.0430e-01 2.F38 HD2 = 7.267(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.0430e-01 2.F38 HE1 = 7.383(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.2836e-01 2.F38 HE2 = 7.383(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.4370e-01 2.F38 N = 120.229(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.5784e-01 2.N39 C = 174.047(D), Expected = 175.27, Std = 1.7900, ChiSquare = 4.9446e-01 2.N39 CA = 53.891(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5189e-01 2.N39 CB = 39.688(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.5483e-01 2.N39 H = 8.272(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.1405e-01 2.N39 HA = 4.702(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.2917e-01 2.N39 HB2 = 2.834(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.3829e-01 2.N39 HB3 = 2.696(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.7002e-01 2.N39 N = 120.594(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.7968e-01 2.K40 H = 7.697(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.1127e-01 2.K40 HA = 4.164(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.0963e-01 2.K40 HB2 = 1.833(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.3211e-01 2.K40 HB3 = 1.710(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.1153e-01 2.K40 HG2 = 1.376(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.8159e-01 2.K40 HD2 = 1.674(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7112e-01 2.K40 HD3 = 1.674(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.3660e-01 2.K40 HE2 = 2.998(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.8142e-01 2.K40 HE3 = 2.998(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.5994e-01