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: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.402(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.577(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.81 C 0.17 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 :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.509(D) HB2 :: 2.309(D) HB3 :: 1.936(D) HG2 :: 2.054(D) HG3 :: 2.054(D) HD2 :: 3.885(D) HD3 :: 3.678(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.76 C 0.21 M 0.01 C Shift Assignments>> C :: 176.423(D) CA :: 62.873(D) CB :: 33.455(D) CG1 :: 21.324(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.201(D) HA :: 4.152(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(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.488(D) Ave N Shift Values>> N :: 121.02(4.96) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.276(D) HA :: 4.494(D) HB2 :: 3.874(D) HB3 :: 3.874(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.000(D) Ave N Shift Values>> N :: 116.3(3.95) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.34 R 0.26 K 0.18 C 0.14 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 :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.238(D) HA :: 4.406(D) HB2 :: 1.605(D) HB3 :: 1.605(D) HD11 :: 0.943(D) HD12 :: 0.943(D) HD13 :: 0.943(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.704(D) Ave N Shift Values>> N :: 121.98(4.07) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.148(D) HA :: 4.438(D) HB2 :: 3.829(D) HB3 :: 3.829(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.960(D) Ave N Shift Values>> N :: 116.3(3.95) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.42 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 :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.954(D) HA :: 4.585(D) HB2 :: 3.085(D) HB3 :: 2.963(D) HD1 :: 7.112(D) HD2 :: 7.112(D) HE1 :: 6.841(D) HE2 :: 6.841(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.884(D) Ave N Shift Values>> N :: 120.79(4.69) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.4 C 0.37 G 0.14 K 0.06 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 :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.117(D) HA :: 4.349(D) HB2 :: 1.837(D) HB3 :: 1.737(D) HG2 :: 1.557(D) HG3 :: 1.557(D) HD2 :: 3.182(D) HD3 :: 3.182(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.977(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 N 0.18 L 0.15 C 0.11 K 0.07 F 0.06 Y 0.05 R 0.01 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 :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.127(D) HA :: 4.984(D) HB2 :: 3.164(D) HB3 :: 2.737(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 121.209(D) Ave N Shift Values>> N :: 119.95(4.79) 1.P12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.7 C 0.28 C Shift Assignments>> CA :: 65.478(D) CB :: 32.904(D) CG :: 27.900(D) CD :: 51.251(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.321(D) HB2 :: 2.318(D) HB3 :: 1.883(D) HG2 :: 2.036(D) HG3 :: 2.036(D) HD2 :: 3.871(D) HD3 :: 3.871(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.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 :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.633(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 114.595(D) Ave N Shift Values>> N :: 119.95(4.79) 1.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.39 C 0.39 G 0.12 K 0.07 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 :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.236(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(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.779(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.F15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.44 C 0.28 F 0.27 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 :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.615(D) HA :: 4.510(D) HB2 :: 3.084(D) HB3 :: 2.807(D) HD1 :: 7.224(D) HD2 :: 7.224(D) HE1 :: 7.351(D) HE2 :: 7.351(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.797(D) Ave N Shift Values>> N :: 120.69(4.18) 1.F16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.39 F 0.33 C 0.26 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 :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.125(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 :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.930(D) Ave N Shift Values>> N :: 120.69(4.18) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 E 0.37 M 0.14 I 0.03 K 0.02 Q 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.836(D) HA :: 4.579(D) HB2 :: 2.026(D) HB3 :: 2.155(D) HG2 :: 2.392(D) HG3 :: 2.323(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.929(D) Ave N Shift Values>> N :: 120.68(3.68) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.751(D) HA :: 4.762(D) HB2 :: 3.911(D) HB3 :: 3.782(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.860(D) Ave N Shift Values>> N :: 116.3(3.95) 1.H19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.35 H 0.35 C 0.28 C Shift Assignments>> C :: 174.618(D) CA :: 56.449(D) CB :: 29.870(D) CD2 :: 120.400(D) CE1 :: 138.518(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.761(D) HA :: 4.859(D) HB2 :: 3.248(D) HB3 :: 3.248(D) HD2 :: 7.175(D) HE1 :: 8.028(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.535(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 C 0.32 I 0.02 M 0.02 K 0.01 C Shift Assignments>> C :: 174.436(D) CA :: 62.167(D) CB :: 34.426(D) CG1 :: 22.489(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.157(D) HA :: 4.181(D) HB :: 1.953(D) HG11 :: 0.907(D) HG12 :: 0.907(D) HG13 :: 0.907(D) HG21 :: 0.907(D) HG22 :: 0.907(D) HG23 :: 0.907(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.872(D) Ave N Shift Values>> N :: 121.02(4.96) 1.A21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 M 0.11 C 0.02 L 0.01 C Shift Assignments>> C :: 177.657(D) CA :: 51.193(D) CB :: 19.790(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.521(D) HA :: 4.372(D) HB1 :: 1.362(D) HB2 :: 1.362(D) HB3 :: 1.362(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.339(D) Ave N Shift Values>> N :: 123.23(3.7) 1.R22 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> R 0.37 C 0.36 G 0.21 K 0.02 L 0.01 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 :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.790(D) HA :: 2.445(S) HB2 :: 1.062(D) HB3 :: 0.444(S) HG2 :: 1.194(D) HG3 :: 0.860(D) HD2 :: 2.897(D) HD3 :: 2.897(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.365(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 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 0.56 M 0.38 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 :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.120(D) HA :: 4.060(D) HB1 :: 1.309(D) HB2 :: 1.309(D) HB3 :: 1.309(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.156(D) Ave N Shift Values>> N :: 123.23(3.7) 1.N24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 N 0.24 L 0.12 C 0.11 F 0.06 Y 0.05 K 0.04 C Shift Assignments>> C :: 174.938(D) CA :: 52.869(D) CB :: 40.573(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.717(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 :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 112.819(D) ND2 :: 111.993(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 V 0.39 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 :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.489(D) HA :: 4.888(D) HB :: 1.756(D) HG11 :: 0.899(D) HG12 :: 0.899(D) HG13 :: 0.899(D) HG21 :: 0.763(D) HG22 :: 0.763(D) HG23 :: 0.763(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.721(D) Ave N Shift Values>> N :: 121.02(4.96) 1.K26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.3 K 0.26 M 0.02 G 0.01 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 :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.479(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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 127.843(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 W 0.32 H 0.3 C Shift Assignments>> C :: 178.434(D) CA :: 55.406(D) CB :: 32.480(D) CD2 :: 121.435(D) CE1 :: 138.518(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.237(D) HA :: 4.979(D) HB2 :: 3.608(D) HB3 :: 3.118(D) HD2 :: 6.608(D) HE1 :: 7.804(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 109.556(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 L 0.3 C 0.15 R 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 :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.189(D) HA :: 5.190(D) HB2 :: 1.708(D) HB3 :: 1.272(D) HG :: 1.491(D) HD11 :: 0.578(D) HD12 :: 0.578(D) HD13 :: 0.578(D) HD21 :: 0.792(D) HD22 :: 0.792(D) HD23 :: 0.792(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.260(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.34 R 0.19 M 0.02 C Shift Assignments>> C :: 174.801(D) CA :: 55.165(D) CB :: 35.253(D) CG :: 25.559(D) CD :: 29.925(D) CE :: 41.402(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.572(D) HA :: 5.372(D) HB2 :: 1.579(D) HB3 :: 1.579(D) HG2 :: 1.028(D) HG3 :: 1.274(D) HD2 :: 1.032(D) HD3 :: 0.991(D) HE2 :: 2.565(D) HE3 :: 2.421(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.488(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.33 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 :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.136(D) HA :: 4.926(D) HB :: 1.858(D) HG12 :: 1.513(D) HG13 :: 1.513(D) HG21 :: 0.962(D) HG22 :: 0.962(D) HG23 :: 0.962(D) HD11 :: 0.784(D) HD12 :: 0.784(D) HD13 :: 0.784(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.846(D) Ave N Shift Values>> N :: 121.6(4.72) 1.L31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.59 C 0.24 G 0.08 K 0.05 A 0.01 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 :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.830(D) HA :: 4.535(D) HB2 :: 2.338(D) HB3 :: 1.958(D) HD11 :: 0.888(D) HD12 :: 0.888(D) HD13 :: 0.888(D) HD21 :: 0.823(D) HD22 :: 0.823(D) HD23 :: 0.823(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 128.649(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.18 C 0.15 Y 0.06 F 0.05 L 0.03 C Shift Assignments>> C :: 174.664(D) CA :: 52.517(D) CB :: 38.776(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.216(D) HA :: 5.013(D) HB2 :: 2.907(D) HB3 :: 2.368(D) HD21 :: 7.606(D) HD22 :: 6.266(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.791(D) ND2 :: 111.738(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.71 C 0.27 A 0.01 C Shift Assignments>> CA :: 58.369(D) CB :: 70.018(D) CG2 :: 22.130(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.883(D) HA :: 4.842(D) HB :: 4.196(D) HG21 :: 1.175(D) HG22 :: 1.175(D) HG23 :: 1.175(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.811(D) Ave N Shift Values>> N :: 115.7(5.05) 1.P34 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>> CA :: 65.164(D) CB :: 32.484(D) CG :: 27.631(D) CD :: 51.251(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.317(D) HB2 :: 1.866(D) HB3 :: 2.334(D) HG2 :: 2.020(D) HG3 :: 2.020(D) HD2 :: 3.777(D) HD3 :: 3.777(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.26 D 0.21 C 0.17 Y 0.13 F 0.11 L 0.06 E 0.01 I 0.01 C Shift Assignments>> C :: 174.710(D) CA :: 54.532(D) CB :: 39.167(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.254(D) HA :: 4.651(D) HB2 :: 2.761(D) HB3 :: 2.761(D) HD21 :: 7.570(D) HD22 :: 6.892(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.081(D) ND2 :: 112.472(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.56 L 0.18 C 0.13 R 0.07 D 0.01 F 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 :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.548(D) HA :: 4.694(D) HB2 :: 3.119(D) HB3 :: 3.006(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.076(D) Ave N Shift Values>> N :: 119.95(4.79) 1.A37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.64 M 0.3 C 0.03 C Shift Assignments>> C :: 176.423(D) CA :: 53.537(D) CB :: 19.202(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.472(D) HA :: 4.236(D) HB1 :: 1.449(D) HB2 :: 1.449(D) HB3 :: 1.449(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.153(D) Ave N Shift Values>> N :: 123.23(3.7) 1.C38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.67 C 0.18 L 0.06 R 0.04 F 0.01 Y 0.01 C Shift Assignments>> C :: 173.705(D) CA :: 58.616(D) CB :: 45.705(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.316(D) HA :: 4.196(D) HB2 :: 3.462(D) HB3 :: 2.659(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.837(D) Ave N Shift Values>> N :: 119.95(4.79) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.34 C 0.31 E 0.15 Q 0.14 K 0.03 C Shift Assignments>> C :: 173.636(D) CA :: 54.603(D) CB :: 31.761(D) CG :: 34.722(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.921(D) HA :: 4.609(D) HB2 :: 2.328(D) HB3 :: 2.328(D) HG2 :: 2.557(D) HG3 :: 2.557(D) HE21 :: 7.264(D) HE22 :: 6.891(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 128.567(D) NE2 :: 112.756(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 174.390(D) CA :: 60.582(D) CB :: 40.048(D) CG1 :: 28.278(D) CG2 :: 19.218(D) CD1 :: 14.371(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.893(D) HA :: 5.068(D) HB :: 1.790(D) HG12 :: 1.814(D) HG13 :: 1.814(D) HG21 :: 0.755(D) HG22 :: 0.755(D) HG23 :: 0.755(D) HD11 :: 0.722(D) HD12 :: 0.722(D) HD13 :: 0.722(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.962(D) Ave N Shift Values>> N :: 121.6(4.72) 1.V41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 V 0.38 C Shift Assignments>> C :: 175.487(D) CA :: 59.980(D) CB :: 35.868(D) CG1 :: 21.807(D) CG2 :: 21.745(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.120(D) HA :: 4.845(D) HB :: 2.177(D) HG11 :: 0.896(D) HG12 :: 0.896(D) HG13 :: 0.896(D) HG21 :: 0.950(D) HG22 :: 0.950(D) HG23 :: 0.950(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.354(D) Ave N Shift Values>> N :: 121.02(4.96) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.42 L 0.26 C 0.17 M 0.1 K 0.02 C Shift Assignments>> C :: 175.944(D) CA :: 50.591(D) CB :: 22.432(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.513(D) HA :: 5.154(D) HB1 :: 1.342(D) HB2 :: 1.342(D) HB3 :: 1.342(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.406(D) Ave N Shift Values>> N :: 123.23(3.7) 1.R43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 C 0.3 K 0.24 G 0.03 C Shift Assignments>> C :: 175.510(D) CA :: 54.162(D) CB :: 31.200(D) CG :: 27.631(D) CD :: 42.649(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.717(D) HA :: 4.979(D) HB2 :: 1.454(D) HB3 :: 1.454(D) HG2 :: 1.379(D) HG3 :: 1.379(D) HD2 :: 3.097(D) HD3 :: 3.097(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.663(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.L44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 C 0.28 R 0.12 A 0.02 C Shift Assignments>> C :: 177.840(D) CA :: 54.724(D) CB :: 41.712(D) CG :: 27.815(D) CD1 :: 25.759(D) CD2 :: 23.452(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.163(D) HA :: 5.033(D) HB2 :: 1.770(D) HB3 :: 2.207(D) HG :: 1.814(D) HD11 :: 1.018(D) HD12 :: 1.018(D) HD13 :: 1.018(D) HD21 :: 0.809(D) HD22 :: 0.809(D) HD23 :: 0.809(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.087(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.66 K 0.31 M 0.01 C Shift Assignments>> CA :: 59.016(D) CB :: 34.102(D) CG :: 26.660(D) CD :: 29.896(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.417(D) HA :: 3.950(D) HB2 :: 1.900(D) HB3 :: 1.708(D) HG2 :: 1.335(D) HG3 :: 1.234(D) HD2 :: 1.656(D) HD3 :: 1.740(D) HE2 :: 3.054(D) HE3 :: 3.054(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.674(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 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 0.23 D 0.21 C 0.17 Y 0.14 F 0.12 L 0.07 E 0.01 I 0.01 C Shift Assignments>> C :: 175.098(D) CA :: 54.764(D) CB :: 39.265(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 4.723(D) HB2 :: 3.124(D) HB3 :: 2.773(D) HD21 :: 7.572(D) HD22 :: 6.911(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 113.190(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.33 K 0.14 G 0.11 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 :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.919(D) HA :: 4.353(D) HB2 :: 1.798(D) HB3 :: 1.798(D) HG2 :: 1.663(D) HG3 :: 1.589(D) HD2 :: 3.214(D) HD3 :: 3.149(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.826(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.Q50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 M 0.28 E 0.26 Q 0.03 K 0.01 C Shift Assignments>> C :: 175.578(D) CA :: 55.125(D) CB :: 32.121(D) CG :: 36.035(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.547(D) HA :: 5.456(D) HB2 :: 1.988(D) HB3 :: 1.873(D) HG2 :: 2.435(D) HG3 :: 2.435(D) HE21 :: 7.615(D) HE22 :: 7.082(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.767(D) NE2 :: 111.045(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.72 V 0.23 I 0.03 C Shift Assignments>> C :: 175.258(D) CA :: 59.338(D) CB :: 36.155(D) CG1 :: 22.145(D) CG2 :: 19.918(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.630(D) HA :: 4.826(D) HB :: 2.172(D) HG11 :: 0.756(D) HG12 :: 0.756(D) HG13 :: 0.756(D) HG21 :: 0.921(D) HG22 :: 0.921(D) HG23 :: 0.921(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.678(D) Ave N Shift Values>> N :: 121.02(4.96) 1.C52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.32 L 0.18 C 0.14 F 0.09 K 0.08 G 0.06 Y 0.06 D 0.02 I 0.01 C Shift Assignments>> C :: 174.527(D) CA :: 58.054(D) CB :: 43.375(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.100(D) HA :: 5.301(D) HB2 :: 3.700(D) HB3 :: 2.932(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 124.549(D) Ave N Shift Values>> N :: 119.95(4.79) 1.I53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 I 0.41 G 0.02 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 :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.485(D) HA :: 4.964(D) HB :: 1.563(D) HG12 :: 1.372(D) HG13 :: 1.181(D) HG21 :: 0.756(D) HG22 :: 0.756(D) HG23 :: 0.756(D) HD11 :: 0.746(D) HD12 :: 0.746(D) HD13 :: 0.746(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.581(D) Ave N Shift Values>> N :: 121.6(4.72) 1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.23 C 0.13 R 0.09 N 0.07 K 0.06 G 0.06 F 0.02 Y 0.02 C Shift Assignments>> CA :: 51.574(D) CB :: 42.515(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.661(D) HA :: 3.642(D) HB2 :: 2.702(D) HB3 :: 2.238(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 125.772(D) Ave N Shift Values>> N :: 120.73(4.2) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.79 C 0.19 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 :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.025(D) HB2 :: 1.905(D) HB3 :: 2.178(D) HG2 :: 1.892(D) HG3 :: 1.814(D) HD2 :: 3.434(D) HD3 :: 3.434(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 C 0.35 R 0.22 M 0.02 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 :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.931(D) HA :: 3.988(D) HB2 :: 1.787(D) HB3 :: 1.747(D) HG2 :: 1.418(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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 112.924(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 C 0.29 R 0.18 G 0.01 K 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 :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.162(D) HA :: 4.059(D) HB2 :: 1.257(D) HB3 :: 1.054(D) HG :: 1.900(D) HD11 :: 1.083(D) HD12 :: 1.083(D) HD13 :: 1.083(D) HD21 :: 1.081(D) HD22 :: 1.081(D) HD23 :: 1.081(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.593(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 K 0.36 R 0.2 G 0.02 M 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 :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.720(D) HA :: 3.920(D) HB2 :: 2.030(D) HB3 :: 2.030(D) HG2 :: 1.615(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 :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.479(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.W59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.52 C 0.41 H 0.05 C Shift Assignments>> C :: 178.868(D) CA :: 58.897(D) CB :: 28.036(D) CD1 :: 128.682(D) CE3 :: 121.176(D) CZ2 :: 113.929(D) CZ3 :: 121.176(D) CH2 :: 124.023(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.811(D) HA :: 4.664(D) HB2 :: 3.635(D) HB3 :: 3.316(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 :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 113.433(D) NE1 :: 130.751(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.I60 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.69 C 0.29 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 :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 6.467(D) HA :: 3.325(D) HB :: 1.757(D) HG12 :: -0.380(S) HG13 :: 0.144(D) HG21 :: 0.544(D) HG22 :: 0.544(D) HG23 :: 0.544(D) HD11 :: 0.548(D) HD12 :: 0.548(D) HD13 :: 0.548(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.379(D) Ave N Shift Values>> N :: 121.6(4.72) 1.Q61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 K 0.21 Q 0.21 E 0.13 I 0.05 R 0.05 M 0.01 C Shift Assignments>> C :: 178.434(D) CA :: 59.379(D) CB :: 28.602(D) CG :: 34.102(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.624(D) HA :: 3.755(D) HB2 :: 2.264(D) HB3 :: 2.220(D) HG2 :: 2.389(D) HG3 :: 2.389(D) HE21 :: 7.078(D) HE22 :: 7.925(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.070(D) NE2 :: 115.396(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.31 I 0.26 M 0.03 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.064(D) HA :: 4.087(D) HB2 :: 2.120(D) HB3 :: 2.257(D) HG2 :: 2.540(D) HG3 :: 2.299(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.166(D) Ave N Shift Values>> N :: 120.68(3.68) 1.Y63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.66 C 0.33 C Shift Assignments>> C :: 178.617(D) CA :: 61.184(D) CB :: 39.461(D) CD1 :: 133.083(D) CE1 :: 118.070(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.924(D) HA :: 4.254(D) HB2 :: 3.313(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 :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.271(D) Ave N Shift Values>> N :: 120.79(4.69) 1.L64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.46 C 0.33 R 0.16 G 0.02 C Shift Assignments>> C :: 179.553(D) CA :: 58.014(D) CB :: 42.397(D) CG :: 26.984(D) CD1 :: 26.604(D) CD2 :: 23.313(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.260(D) HA :: 3.966(D) HB2 :: 1.964(D) HB3 :: 1.231(D) HG :: 1.942(D) HD11 :: 0.710(D) HD12 :: 0.710(D) HD13 :: 0.710(D) HD21 :: 0.763(D) HD22 :: 0.763(D) HD23 :: 0.763(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.299(D) Ave N Shift Values>> N :: 121.98(4.07) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.37 C 0.34 E 0.24 K 0.01 M 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.454(D) HA :: 3.854(D) HB2 :: 2.252(D) HB3 :: 2.092(D) HG2 :: 2.483(D) HG3 :: 2.268(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.616(D) Ave N Shift Values>> N :: 120.68(3.68) 1.K66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 K 0.33 R 0.25 G 0.03 M 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 :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.575(D) HA :: 4.225(D) HB2 :: 1.944(D) HB3 :: 2.017(D) HG2 :: 1.641(D) HG3 :: 1.600(D) HD2 :: 1.697(D) HD3 :: 1.697(D) HE2 :: 3.006(D) HE3 :: 3.006(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.166(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.17 C 0.14 R 0.08 F 0.01 Y 0.01 D 0.01 C Shift Assignments>> C :: 174.893(D) CA :: 56.329(D) CB :: 45.235(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.918(D) HA :: 4.526(D) HB2 :: 3.100(D) HB3 :: 3.001(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 115.330(D) Ave N Shift Values>> N :: 119.95(4.79) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.49 C 0.25 R 0.16 G 0.07 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 :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.559(D) HA :: 4.491(D) HB2 :: 1.742(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 :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.930(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 D 0.21 C 0.15 Y 0.1 F 0.08 L 0.05 E 0.01 HN Overlap>> 2.TYS23 2.TYS23 C Shift Assignments>> CA :: 53.761(D) CB :: 39.069(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.265(D) HA :: 4.669(D) HB2 :: 2.859(D) HB3 :: 2.609(D) HD21 :: 7.554(D) HD22 :: 6.813(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.279(D) ND2 :: 111.986(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 K 0.46 M 0.03 C Shift Assignments>> CA :: 57.722(D) CB :: 34.102(D) CG :: 25.042(D) CD :: 29.572(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.841(D) HA :: 4.175(D) HB2 :: 1.849(D) HB3 :: 1.704(D) HG2 :: 1.400(D) HG3 :: 1.400(D) HD2 :: 1.689(D) HD3 :: 1.689(D) HE2 :: 3.035(D) HE3 :: 3.035(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 127.034(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 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 0.19 K 0.18 C 0.17 Q 0.15 R 0.07 H 0.07 W 0.06 E 0.04 V 0.01 C Shift Assignments>> C :: 176.332(D) CA :: 55.902(D) CB :: 33.026(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.492(D) HB2 :: 2.157(D) HB3 :: 2.047(D) HG2 :: 2.656(D) HG3 :: 2.575(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) 2.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 E 0.26 Y 0.16 F 0.08 I 0.06 M 0.05 K 0.03 N 0.02 C Shift Assignments>> C :: 177.132(D) CA :: 57.410(D) CG :: 36.797(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.342(D) HA :: 4.282(D) HB2 :: 2.088(D) HB3 :: 1.986(D) HG2 :: 2.293(D) HG3 :: 2.293(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.884(D) Ave N Shift Values>> N :: 120.68(3.68) 2.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 HN Overlap>> 2.G19 2.G19 C Shift Assignments>> C :: 174.207(D) CA :: 45.731(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.331(D) HA2 :: 3.960(D) HA3 :: 3.960(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.055(D) Ave N Shift Values>> N :: 109.91(4.29) 2.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.73 C 0.26 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 :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.831(D) HA :: 4.286(D) HB :: 1.912(D) HG12 :: 1.455(D) HG13 :: 1.191(D) HG21 :: 0.923(D) HG22 :: 0.923(D) HG23 :: 0.923(D) HD11 :: 0.867(D) HD12 :: 0.867(D) HD13 :: 0.867(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.606(D) Ave N Shift Values>> N :: 121.6(4.72) 2.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.550(D) CA :: 58.667(D) CB :: 64.072(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.350(D) HA :: 4.545(D) HB2 :: 3.877(D) HB3 :: 3.836(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.853(D) Ave N Shift Values>> N :: 116.3(3.95) 2.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.76 C 0.23 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 :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.921(D) HA :: 4.205(D) HB :: 1.805(D) HG12 :: 1.220(D) HG13 :: 1.077(D) HG21 :: 0.804(D) HG22 :: 0.804(D) HG23 :: 0.804(D) HD11 :: 0.798(D) HD12 :: 0.798(D) HD13 :: 0.798(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.730(D) Ave N Shift Values>> N :: 121.6(4.72) 2.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.57 C 0.42 HN Overlap>> 2.A30 2.A30 C Shift Assignments>> C :: 176.058(D) CA :: 58.165(D) CB :: 39.436(D) CD1 :: 133.344(D) CE1 :: 118.588(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.166(D) HA :: 4.713(D) HB2 :: 2.920(D) HB3 :: 3.089(D) HD1 :: 7.114(D) HD2 :: 7.114(D) HE1 :: 6.824(D) HE2 :: 6.824(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.598(D) Ave N Shift Values>> N :: 120.79(4.69) 2.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.459(D) CA :: 62.061(D) CB :: 70.608(D) CG2 :: 21.965(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.961(D) HA :: 4.433(D) HB :: 4.283(D) HG21 :: 1.205(D) HG22 :: 1.205(D) HG23 :: 1.205(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.642(D) Ave N Shift Values>> N :: 115.7(5.05) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.211(D) HA :: 4.507(D) HB2 :: 3.953(D) HB3 :: 3.909(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.260(D) Ave N Shift Values>> N :: 116.3(3.95) 2.D12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 D 0.19 K 0.18 C 0.1 R 0.09 F 0.08 Y 0.06 N 0.03 C Shift Assignments>> C :: 176.058(D) CA :: 55.022(D) CB :: 41.825(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.351(D) HA :: 4.631(D) HB2 :: 2.704(D) HB3 :: 2.657(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.020(D) Ave N Shift Values>> N :: 120.73(4.2) 2.N13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.3 D 0.26 C 0.14 Y 0.09 F 0.08 L 0.07 K 0.01 C Shift Assignments>> C :: 175.030(D) CA :: 53.765(D) CB :: 39.562(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.230(D) HA :: 4.726(D) HB2 :: 2.842(D) HB3 :: 2.707(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.317(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.Y14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 176.081(D) CA :: 58.793(D) CB :: 39.436(D) CD1 :: 133.344(D) CE1 :: 118.588(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.101(D) HA :: 4.638(D) HB2 :: 3.038(D) HB3 :: 3.062(D) HD1 :: 7.110(D) HD2 :: 7.110(D) HE1 :: 6.820(D) HE2 :: 6.820(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.850(D) Ave N Shift Values>> N :: 120.79(4.69) 2.T15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.413(D) CA :: 62.187(D) CB :: 70.341(D) CG2 :: 21.965(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.879(D) HA :: 4.284(D) HB :: 4.218(D) HG21 :: 1.177(D) HG22 :: 1.177(D) HG23 :: 1.177(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.126(D) Ave N Shift Values>> N :: 115.7(5.05) 2.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.38 I 0.08 M 0.08 K 0.03 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.253(D) HA :: 4.256(D) HB2 :: 2.065(D) HB3 :: 1.977(D) HG2 :: 2.312(D) HG3 :: 2.312(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.052(D) Ave N Shift Values>> N :: 120.68(3.68) 2.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.39 C 0.38 I 0.09 M 0.08 K 0.03 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.331(D) HA :: 4.292(D) HB2 :: 2.085(D) HB3 :: 1.979(D) HG2 :: 2.295(D) HG3 :: 2.295(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.688(D) Ave N Shift Values>> N :: 120.68(3.68) 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 0.17 Q 0.15 R 0.07 W 0.07 H 0.06 E 0.04 V 0.02 C Shift Assignments>> C :: 177.086(D) CA :: 56.279(D) CB :: 33.026(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.317(D) HA :: 4.490(D) HB2 :: 2.127(D) HB3 :: 2.046(D) HG2 :: 2.633(D) HG3 :: 2.546(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.270(D) Ave N Shift Values>> N :: 120.1(3.88) 2.G19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 HN Overlap>> 2.G5 2.G5 C Shift Assignments>> C :: 174.481(D) CA :: 45.847(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.320(D) HA2 :: 4.054(D) HA3 :: 4.054(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.055(D) Ave N Shift Values>> N :: 109.91(4.29) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.230(D) HA :: 4.476(D) HB2 :: 3.952(D) HB3 :: 3.893(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.664(D) Ave N Shift Values>> N :: 116.3(3.95) 2.G21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 174.002(D) CA :: 45.721(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.371(D) HA2 :: 3.951(D) HA3 :: 3.951(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.872(D) Ave N Shift Values>> N :: 109.91(4.29) 2.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.22 D 0.21 K 0.17 C 0.1 F 0.08 R 0.07 Y 0.06 N 0.04 C Shift Assignments>> C :: 176.355(D) CA :: 54.771(D) CB :: 41.699(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.072(D) HA :: 4.629(D) HB2 :: 2.659(D) HB3 :: 2.537(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.530(D) Ave N Shift Values>> N :: 120.73(4.2) 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 0.23 D 0.19 K 0.18 C 0.1 R 0.09 F 0.08 Y 0.06 N 0.03 C Shift Assignments>> C :: 176.835(D) CA :: 55.022(D) CB :: 41.825(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.322(D) HA :: 4.602(D) HB2 :: 2.665(D) HB3 :: 2.658(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.417(D) Ave N Shift Values>> N :: 120.73(4.2) 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 :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.155(D) HA :: 4.404(D) HB2 :: 3.956(D) HB3 :: 3.925(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.126(D) Ave N Shift Values>> N :: 116.3(3.95) 2.M26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.42 C 0.41 Q 0.1 E 0.03 K 0.01 HN Overlap>> 1.C11 1.C11 C Shift Assignments>> C :: 176.355(D) CA :: 56.279(D) CB :: 32.900(D) CG :: 32.900(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.221(D) HA :: 4.482(D) HB2 :: 2.137(D) HB3 :: 2.063(D) HG2 :: 2.626(D) HG3 :: 2.553(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.210(D) Ave N Shift Values>> N :: 120.1(3.88) 2.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 K 0.34 R 0.24 M 0.03 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 :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.036(D) HA :: 4.333(D) HB2 :: 1.855(D) HB3 :: 1.767(D) HG2 :: 1.420(D) HG3 :: 1.420(D) HD2 :: 1.682(D) HD3 :: 1.682(D) HE2 :: 3.012(D) HE3 :: 3.012(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.457(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 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 :: 8.205(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.740(D) Ave N Shift Values>> N :: 120.68(3.68) 2.P29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 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 :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.377(D) HB2 :: 2.243(D) HB3 :: 1.832(D) HG2 :: 2.022(D) HG3 :: 2.022(D) HD2 :: 3.791(D) HD3 :: 3.692(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 2.A30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.71 M 0.22 C 0.03 L 0.01 HN Overlap>> 2.Y9 2.Y9 C Shift Assignments>> C :: 177.589(D) CA :: 52.873(D) CB :: 19.703(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.273(D) HA :: 4.287(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(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.577(D) Ave N Shift Values>> N :: 123.23(3.7) 2.F31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 F 0.32 C 0.27 C Shift Assignments>> C :: 175.624(D) CA :: 58.039(D) CB :: 40.055(D) CD1 :: 132.047(D) CE1 :: 132.047(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.019(D) HA :: 4.621(D) HB2 :: 3.148(D) HB3 :: 3.062(D) HD1 :: 7.261(D) HD2 :: 7.261(D) HE1 :: 7.345(D) HE2 :: 7.345(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.994(D) Ave N Shift Values>> N :: 120.69(4.18) 2.R32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.39 C 0.38 G 0.14 K 0.07 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 :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.042(D) HA :: 4.332(D) HB2 :: 1.823(D) HB3 :: 1.720(D) HG2 :: 1.576(D) HG3 :: 1.576(D) HD2 :: 3.192(D) HD3 :: 3.192(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.929(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.37 M 0.08 I 0.08 K 0.04 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 :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.389(D) HA :: 4.276(D) HB2 :: 2.084(D) HB3 :: 1.988(D) HG2 :: 2.303(D) HG3 :: 2.303(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.719(D) Ave N Shift Values>> N :: 120.68(3.68) 2.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.37 M 0.08 I 0.08 K 0.04 Q 0.01 C Shift Assignments>> C :: 176.560(D) CA :: 57.400(D) CB :: 30.526(D) CG :: 36.797(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.502(D) HA :: 4.275(D) HB2 :: 2.079(D) HB3 :: 1.974(D) HG2 :: 2.290(D) HG3 :: 2.290(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.122(D) Ave N Shift Values>> N :: 120.68(3.68) 2.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.3 D 0.26 C 0.14 Y 0.09 F 0.08 L 0.07 K 0.01 C Shift Assignments>> C :: 175.258(D) CA :: 53.765(D) CB :: 39.562(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.362(D) HA :: 4.693(D) HB2 :: 2.846(D) HB3 :: 2.776(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.552(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.71 M 0.22 C 0.03 L 0.01 C Shift Assignments>> C :: 177.520(D) CA :: 52.873(D) CB :: 19.703(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.155(D) HA :: 4.289(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(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.376(D) Ave N Shift Values>> N :: 123.23(3.7) 2.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.34 D 0.24 C 0.14 Y 0.09 F 0.08 L 0.06 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 :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.210(D) HA :: 4.694(D) HB2 :: 2.773(D) HB3 :: 2.706(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.103(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.F38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 F 0.32 C 0.27 C Shift Assignments>> C :: 175.601(D) CA :: 58.165(D) CB :: 39.939(D) CD1 :: 132.047(D) CE1 :: 132.047(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.997(D) HA :: 4.659(D) HB2 :: 3.219(D) HB3 :: 3.055(D) HD1 :: 7.267(D) HD2 :: 7.267(D) HE1 :: 7.379(D) HE2 :: 7.379(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.229(D) Ave N Shift Values>> N :: 120.69(4.18) 2.N39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.27 D 0.27 C 0.14 Y 0.09 F 0.09 L 0.08 K 0.01 C Shift Assignments>> C :: 174.047(D) CA :: 53.891(D) CB :: 39.688(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.272(D) HA :: 4.733(D) HB2 :: 2.846(D) HB3 :: 2.709(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.594(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 K 0.29 R 0.26 G 0.03 M 0.02 C Shift Assignments>> CA :: 58.046(D) CB :: 34.102(D) CG :: 25.042(D) CD :: 29.896(D) CE :: 42.838(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.697(D) HA :: 4.174(D) HB2 :: 1.856(D) HB3 :: 1.726(D) HG2 :: 1.413(D) HG3 :: 1.413(D) HD2 :: 1.705(D) HD3 :: 1.705(D) HE2 :: 3.020(D) HE3 :: 3.020(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.523(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) ########################################################################### Overall Results: #Consistent: 6 #Clerical: 101 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 100 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 108 #Suspicious: 1 C Shift Results: #Consistent: 0 #Duplicate: 420 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 697 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 105 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K3 H = 8.402(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.7612e-01 1.K3 N = 124.577(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.0576e-01 1.P4 C = 177.132(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.9824e-01 1.P4 CA = 63.529(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.8895e-01 1.P4 CB = 32.476(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.6540e-01 1.P4 CG = 27.775(D), Expected = 27.14, Std = 1.1800, ChiSquare = 5.9048e-01 1.P4 CD = 51.064(D), Expected = 50.28, Std = 1.0400, ChiSquare = 4.5094e-01 1.P4 HA = 4.509(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.8332e-01 1.P4 HB2 = 2.309(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.0662e-01 1.P4 HB3 = 1.936(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.7005e-01 1.P4 HG2 = 2.054(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.3051e-01 1.P4 HG3 = 2.054(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.1723e-01 1.P4 HD2 = 3.885(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.9615e-01 1.P4 HD3 = 3.678(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.0448e-01 1.V5 C = 176.423(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.1804e-01 1.V5 CA = 62.873(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.9714e-01 1.V5 CB = 33.455(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.7724e-01 1.V5 CG1 = 21.324(D), Expected = 21.38, Std = 1.5300, ChiSquare = 9.7080e-01 1.V5 H = 8.201(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.0025e-01 1.V5 HA = 4.152(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.8880e-01 1.V5 HB = 2.108(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.2066e-01 1.V5 HG11 = 0.988(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.8359e-01 1.V5 HG12 = 0.988(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.8359e-01 1.V5 HG13 = 0.988(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.8359e-01 1.V5 HG21 = 0.988(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.8587e-01 1.V5 HG22 = 0.988(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.8587e-01 1.V5 HG23 = 0.988(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.8587e-01 1.V5 N = 120.488(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.1458e-01 1.S6 C = 174.687(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.2769e-01 1.S6 CA = 58.375(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.2671e-01 1.S6 CB = 64.295(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.5254e-01 1.S6 H = 8.276(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.8198e-01 1.S6 HA = 4.494(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.7032e-01 1.S6 HB2 = 3.874(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.8349e-01 1.S6 HB3 = 3.874(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.8971e-01 1.S6 N = 119.000(D), Expected = 116.30, Std = 3.9500, ChiSquare = 4.9426e-01 1.L7 C = 177.406(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.3475e-01 1.L7 CA = 55.766(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.5814e-01 1.L7 CB = 43.132(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.8204e-01 1.L7 CD1 = 25.588(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.1584e-01 1.L7 H = 8.238(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.7791e-01 1.L7 HA = 4.406(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.5481e-01 1.L7 HB2 = 1.605(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.4139e-01 1.L7 HB3 = 1.605(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.2255e-01 1.L7 HD11 = 0.943(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2169e-01 1.L7 HD12 = 0.943(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2169e-01 1.L7 HD13 = 0.943(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2169e-01 1.L7 N = 124.704(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.0331e-01 1.S8 C = 174.321(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.0384e-01 1.S8 CA = 58.718(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.4434e-01 1.S8 CB = 64.295(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.5254e-01 1.S8 H = 8.148(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.1884e-01 1.S8 HA = 4.438(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.6702e-01 1.S8 HB2 = 3.829(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.6040e-01 1.S8 HB3 = 3.829(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.9478e-01 1.S8 N = 115.960(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.3141e-01 1.Y9 C = 175.532(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.4011e-01 1.Y9 CA = 58.335(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.0502e-01 1.Y9 CB = 39.474(D), Expected = 39.16, Std = 2.2300, ChiSquare = 8.8802e-01 1.Y9 CD1 = 133.600(D), Expected = 132.54, Std = 1.3500, ChiSquare = 4.3235e-01 1.Y9 CE1 = 118.588(D), Expected = 117.81, Std = 2.0900, ChiSquare = 7.0971e-01 1.Y9 H = 7.954(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.7912e-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 = 2.963(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.8610e-01 1.Y9 HD1 = 7.112(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.0966e-01 1.Y9 HD2 = 7.112(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.1094e-01 1.Y9 HE1 = 6.841(D), Expected = 6.64, Std = 0.5800, ChiSquare = 7.2893e-01 1.Y9 HE2 = 6.841(D), Expected = 6.63, Std = 0.6100, ChiSquare = 7.2942e-01 1.Y9 N = 121.884(D), Expected = 120.79, Std = 4.6900, ChiSquare = 8.1556e-01 1.R10 C = 175.898(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.8403e-01 1.R10 CA = 56.048(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.0820e-01 1.R10 CB = 31.492(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.3831e-01 1.R10 CG = 27.307(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9855e-01 1.R10 CD = 43.957(D), Expected = 43.10, Std = 1.1000, ChiSquare = 4.3593e-01 1.R10 H = 8.117(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.3757e-01 1.R10 HA = 4.349(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5751e-01 1.R10 HB2 = 1.837(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.6670e-01 1.R10 HB3 = 1.737(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.7795e-01 1.R10 HG2 = 1.557(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.3211e-01 1.R10 HG3 = 1.557(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.3211e-01 1.R10 HD2 = 3.182(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.2113e-01 1.R10 HD3 = 3.182(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.1315e-01 1.R10 N = 121.977(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.2595e-01 1.C11 C = 177.771(D), Expected = 174.78, Std = 1.9900, ChiSquare = 1.3283e-01 1.C11 CA = 53.192(D), Expected = 57.43, Std = 3.4100, ChiSquare = 2.1394e-01 1.C11 CB = 40.897(D), Expected = 34.15, Std = 6.7700, ChiSquare = 3.1896e-01 1.C11 H = 8.127(D), Expected = 8.42, Std = 0.6600, ChiSquare = 6.5709e-01 1.C11 HA = 4.984(D), Expected = 4.73, Std = 0.5700, ChiSquare = 6.5588e-01 1.C11 HB2 = 3.164(D), Expected = 2.95, Std = 0.4300, ChiSquare = 6.1871e-01 1.C11 HB3 = 2.737(D), Expected = 2.98, Std = 0.4500, ChiSquare = 5.8920e-01 1.C11 N = 121.209(D), Expected = 119.95, Std = 4.7900, ChiSquare = 7.9267e-01 1.P12 CA = 65.478(D), Expected = 63.30, Std = 1.6400, ChiSquare = 1.8416e-01 1.P12 CB = 32.904(D), Expected = 31.81, Std = 1.5400, ChiSquare = 4.7746e-01 1.P12 CG = 27.900(D), Expected = 27.14, Std = 1.1800, ChiSquare = 5.1953e-01 1.P12 CD = 51.251(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.5048e-01 1.P12 HA = 4.321(D), Expected = 4.41, Std = 0.3600, ChiSquare = 8.0474e-01 1.P12 HB2 = 2.318(D), Expected = 2.05, Std = 0.3900, ChiSquare = 4.9197e-01 1.P12 HB3 = 1.883(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.6850e-01 1.P12 HG2 = 2.036(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.6842e-01 1.P12 HG3 = 2.036(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.5389e-01 1.P12 HD2 = 3.871(D), Expected = 3.64, Std = 0.3600, ChiSquare = 5.2109e-01 1.P12 HD3 = 3.871(D), Expected = 3.63, Std = 0.4000, ChiSquare = 5.4684e-01 1.C13 C = 174.618(D), Expected = 174.78, Std = 1.9900, ChiSquare = 9.3512e-01 1.C13 H = 8.633(D), Expected = 8.42, Std = 0.6600, ChiSquare = 7.4690e-01 1.C13 N = 114.595(D), Expected = 119.95, Std = 4.7900, ChiSquare = 2.6359e-01 1.R14 C = 175.098(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.1929e-01 1.R14 CA = 57.370(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.6165e-01 1.R14 CB = 31.631(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.8329e-01 1.R14 CG = 27.227(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.5988e-01 1.R14 CD = 43.865(D), Expected = 43.10, Std = 1.1000, ChiSquare = 4.8677e-01 1.R14 H = 8.236(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.9468e-01 1.R14 HA = 4.067(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.4454e-01 1.R14 HB2 = 1.572(D), Expected = 1.79, Std = 0.2800, ChiSquare = 4.3623e-01 1.R14 HB3 = 1.572(D), Expected = 1.78, Std = 0.2800, ChiSquare = 4.5757e-01 1.R14 HG2 = 1.331(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.5641e-01 1.R14 HG3 = 1.295(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.9117e-01 1.R14 HD2 = 3.062(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.6750e-01 1.R14 HD3 = 3.062(D), Expected = 3.13, Std = 0.2200, ChiSquare = 7.5725e-01 1.R14 N = 122.779(D), Expected = 120.61, Std = 3.9000, ChiSquare = 5.7811e-01 1.F15 C = 174.162(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.3297e-01 1.F15 CA = 56.289(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.7256e-01 1.F15 CB = 41.320(D), Expected = 39.95, Std = 2.0400, ChiSquare = 5.0186e-01 1.F15 CD1 = 132.565(D), Expected = 131.38, Std = 1.3800, ChiSquare = 3.9051e-01 1.F15 CE1 = 132.047(D), Expected = 130.48, Std = 1.2900, ChiSquare = 2.2447e-01 1.F15 H = 7.615(D), Expected = 8.42, Std = 0.7400, ChiSquare = 2.7667e-01 1.F15 HA = 4.510(D), Expected = 4.62, Std = 0.5800, ChiSquare = 8.4958e-01 1.F15 HB2 = 3.084(D), Expected = 2.99, Std = 0.3700, ChiSquare = 7.9945e-01 1.F15 HB3 = 2.807(D), Expected = 2.97, Std = 0.3800, ChiSquare = 6.6796e-01 1.F15 HD1 = 7.224(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.0177e-01 1.F15 HD2 = 7.224(D), Expected = 6.89, Std = 0.8600, ChiSquare = 6.9774e-01 1.F15 HE1 = 7.351(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.2482e-01 1.F15 HE2 = 7.351(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.3272e-01 1.F15 N = 116.797(D), Expected = 120.69, Std = 4.1800, ChiSquare = 3.5168e-01 1.F16 C = 175.441(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.8165e-01 1.F16 CA = 55.767(D), Expected = 58.25, Std = 2.7300, ChiSquare = 3.6307e-01 1.F16 CB = 41.320(D), Expected = 39.95, Std = 2.0400, ChiSquare = 5.0186e-01 1.F16 CD1 = 132.047(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2886e-01 1.F16 CE1 = 131.789(D), Expected = 130.48, Std = 1.2900, ChiSquare = 3.1024e-01 1.F16 H = 8.125(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.9015e-01 1.F16 HA = 4.767(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.9992e-01 1.F16 HB2 = 2.898(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.0363e-01 1.F16 HB3 = 2.775(D), Expected = 2.97, Std = 0.3800, ChiSquare = 6.0784e-01 1.F16 HD1 = 7.022(D), Expected = 6.91, Std = 0.8200, ChiSquare = 8.9136e-01 1.F16 HD2 = 7.022(D), Expected = 6.89, Std = 0.8600, ChiSquare = 8.7801e-01 1.F16 HE1 = 7.324(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.4832e-01 1.F16 HE2 = 7.324(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.5523e-01 1.F16 N = 118.930(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.7372e-01 1.E17 C = 176.857(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.7240e-01 1.E17 CA = 56.289(D), Expected = 57.42, Std = 2.1900, ChiSquare = 6.0555e-01 1.E17 CB = 31.173(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.4887e-01 1.E17 CG = 36.818(D), Expected = 36.01, Std = 1.5100, ChiSquare = 5.9258e-01 1.E17 H = 8.836(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.1615e-01 1.E17 HA = 4.579(D), Expected = 4.26, Std = 0.4300, ChiSquare = 4.5817e-01 1.E17 HB2 = 2.026(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.4926e-01 1.E17 HB3 = 2.155(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.1707e-01 1.E17 HG2 = 2.392(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.9618e-01 1.E17 HG3 = 2.323(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.5064e-01 1.E17 N = 122.929(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.4111e-01 1.S18 C = 177.497(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.6340e-02 1.S18 CA = 59.328(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.2068e-01 1.S18 CB = 64.515(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.4881e-01 1.S18 H = 8.751(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.5715e-01 1.S18 HA = 4.762(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.5784e-01 1.S18 HB2 = 3.911(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.1487e-01 1.S18 HB3 = 3.782(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.7651e-01 1.S18 N = 118.860(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.1692e-01 1.H19 C = 174.618(D), Expected = 175.19, Std = 2.1400, ChiSquare = 7.8925e-01 1.H19 CA = 56.449(D), Expected = 56.37, Std = 2.4000, ChiSquare = 9.7374e-01 1.H19 CB = 29.870(D), Expected = 29.95, Std = 2.1500, ChiSquare = 9.7032e-01 1.H19 CD2 = 120.400(D), Expected = 119.84, Std = 3.3000, ChiSquare = 8.6525e-01 1.H19 CE1 = 138.518(D), Expected = 136.05, Std = 3.5800, ChiSquare = 4.9058e-01 1.H19 H = 8.761(D), Expected = 8.25, Std = 0.7400, ChiSquare = 4.8985e-01 1.H19 HA = 4.859(D), Expected = 4.62, Std = 0.5100, ChiSquare = 6.3934e-01 1.H19 HB2 = 3.248(D), Expected = 3.12, Std = 0.4300, ChiSquare = 7.6595e-01 1.H19 HB3 = 3.248(D), Expected = 3.11, Std = 0.4500, ChiSquare = 7.5910e-01 1.H19 HD2 = 7.175(D), Expected = 7.08, Std = 0.5000, ChiSquare = 8.4931e-01 1.H19 HE1 = 8.028(D), Expected = 8.08, Std = 0.5700, ChiSquare = 9.2731e-01 1.H19 N = 120.535(D), Expected = 119.44, Std = 4.5200, ChiSquare = 8.0858e-01 1.V20 C = 174.436(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.3675e-01 1.V20 CA = 62.167(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.1799e-01 1.V20 CB = 34.426(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.5517e-01 1.V20 CG1 = 22.489(D), Expected = 21.38, Std = 1.5300, ChiSquare = 4.6855e-01 1.V20 H = 7.157(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.1054e-01 1.V20 HA = 4.181(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.7061e-01 1.V20 HB = 1.953(D), Expected = 1.99, Std = 0.3300, ChiSquare = 9.1073e-01 1.V20 HG11 = 0.907(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.0402e-01 1.V20 HG12 = 0.907(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.0402e-01 1.V20 HG13 = 0.907(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.0402e-01 1.V20 HG21 = 0.907(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.9061e-01 1.V20 HG22 = 0.907(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.9061e-01 1.V20 HG23 = 0.907(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.9061e-01 1.V20 N = 120.872(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.7620e-01 1.A21 C = 177.657(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.4770e-01 1.A21 CA = 51.193(D), Expected = 53.16, Std = 2.0600, ChiSquare = 3.3965e-01 1.A21 CB = 19.790(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.3046e-01 1.A21 H = 8.521(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.9265e-01 1.A21 HA = 4.372(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.8973e-01 1.A21 HB1 = 1.362(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.4260e-01 1.A21 HB2 = 1.362(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.4260e-01 1.A21 HB3 = 1.362(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.4260e-01 1.A21 N = 131.339(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.8407e-02 1.R22 C = 178.365(D), Expected = 176.49, Std = 2.1600, ChiSquare = 3.8536e-01 1.R22 CA = 59.379(D), Expected = 56.95, Std = 2.4100, ChiSquare = 3.1351e-01 1.R22 CB = 29.572(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.3876e-01 1.R22 CG = 26.984(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.4338e-01 1.R22 CD = 44.132(D), Expected = 43.10, Std = 1.1000, ChiSquare = 3.4815e-01 1.R22 H = 7.790(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.5325e-01 1.R22 HA = 2.445(S), Expected = 4.27, Std = 0.4400, ChiSquare = 3.3579e-05 1.R22 HB2 = 1.062(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.3224e-03 1.R22 HB3 = 0.444(S), Expected = 1.78, Std = 0.2800, ChiSquare = 1.8292e-06 1.R22 HG2 = 1.194(D), Expected = 1.58, Std = 0.2700, ChiSquare = 1.5282e-01 1.R22 HG3 = 0.860(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.6608e-03 1.R22 HD2 = 2.897(D), Expected = 3.13, Std = 0.2300, ChiSquare = 3.1104e-01 1.R22 HD3 = 2.897(D), Expected = 3.13, Std = 0.2200, ChiSquare = 2.8956e-01 1.R22 N = 124.365(D), Expected = 120.61, Std = 3.9000, ChiSquare = 3.3564e-01 1.R22 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.A23 C = 178.000(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.2690e-01 1.A23 CA = 54.100(D), Expected = 53.16, Std = 2.0600, ChiSquare = 6.4817e-01 1.A23 CB = 18.713(D), Expected = 18.90, Std = 1.8500, ChiSquare = 9.1949e-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 = 0.4200, ChiSquare = 6.3394e-01 1.A23 HB1 = 1.309(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.7641e-01 1.A23 HB2 = 1.309(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.7641e-01 1.A23 HB3 = 1.309(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.7641e-01 1.A23 N = 117.156(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.0067e-01 1.N24 C = 174.938(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.9962e-01 1.N24 CA = 52.869(D), Expected = 53.43, Std = 1.9400, ChiSquare = 7.7245e-01 1.N24 CB = 40.573(D), Expected = 38.66, Std = 1.7800, ChiSquare = 2.8250e-01 1.N24 H = 7.717(D), Expected = 8.37, Std = 0.6500, ChiSquare = 3.1508e-01 1.N24 HA = 5.010(D), Expected = 4.70, Std = 0.3900, ChiSquare = 4.2669e-01 1.N24 HB2 = 3.087(D), Expected = 2.80, Std = 0.3400, ChiSquare = 3.9860e-01 1.N24 HB3 = 2.663(D), Expected = 2.78, Std = 0.3400, ChiSquare = 7.3076e-01 1.N24 HD21 = 7.590(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.3830e-01 1.N24 HD22 = 7.089(D), Expected = 7.20, Std = 0.5200, ChiSquare = 8.3097e-01 1.N24 N = 112.819(D), Expected = 119.13, Std = 4.4200, ChiSquare = 1.5334e-01 1.N24 ND2 = 111.993(D), Expected = 112.83, Std = 2.6000, ChiSquare = 7.4751e-01 1.V25 C = 175.829(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.4541e-01 1.V25 CA = 59.870(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.9059e-01 1.V25 CB = 35.396(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.5201e-01 1.V25 CG1 = 22.432(D), Expected = 21.38, Std = 1.5300, ChiSquare = 4.9172e-01 1.V25 CG2 = 21.807(D), Expected = 21.31, Std = 1.7600, ChiSquare = 7.7765e-01 1.V25 H = 7.489(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.5925e-01 1.V25 HA = 4.888(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.0153e-01 1.V25 HB = 1.756(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.7827e-01 1.V25 HG11 = 0.899(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.2703e-01 1.V25 HG12 = 0.899(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.2703e-01 1.V25 HG13 = 0.899(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.2703e-01 1.V25 HG21 = 0.763(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.1729e-01 1.V25 HG22 = 0.763(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.1729e-01 1.V25 HG23 = 0.763(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.1729e-01 1.V25 N = 119.721(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.9340e-01 1.K26 C = 176.606(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.4322e-01 1.K26 CA = 58.977(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.4223e-01 1.K26 CB = 34.567(D), Expected = 32.83, Std = 1.8800, ChiSquare = 3.5552e-01 1.K26 CG = 25.759(D), Expected = 24.91, Std = 1.3100, ChiSquare = 5.1693e-01 1.K26 CD = 30.359(D), Expected = 28.78, Std = 1.3900, ChiSquare = 2.5597e-01 1.K26 CE = 42.191(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.7493e-01 1.K26 H = 9.479(D), Expected = 8.22, Std = 0.6400, ChiSquare = 4.9162e-02 1.K26 HA = 4.353(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.7113e-01 1.K26 HB2 = 1.690(D), Expected = 1.79, Std = 0.2500, ChiSquare = 6.8916e-01 1.K26 HB3 = 1.307(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.8876e-02 1.K26 HG2 = 1.398(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.4685e-01 1.K26 HG3 = 1.343(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.2582e-01 1.K26 HD2 = 1.659(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.4461e-01 1.K26 HD3 = 1.659(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.4461e-01 1.K26 HE2 = 3.031(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.1356e-01 1.K26 HE3 = 3.031(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.1356e-01 1.K26 N = 127.843(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.0394e-01 1.H27 C = 178.434(D), Expected = 175.19, Std = 2.1400, ChiSquare = 1.2955e-01 1.H27 CA = 55.406(D), Expected = 56.37, Std = 2.4000, ChiSquare = 6.8793e-01 1.H27 CB = 32.480(D), Expected = 29.95, Std = 2.1500, ChiSquare = 2.3930e-01 1.H27 CD2 = 121.435(D), Expected = 119.84, Std = 3.3000, ChiSquare = 6.2886e-01 1.H27 CE1 = 138.518(D), Expected = 136.05, Std = 3.5800, ChiSquare = 4.9058e-01 1.H27 H = 7.237(D), Expected = 8.25, Std = 0.7400, ChiSquare = 1.7102e-01 1.H27 HA = 4.979(D), Expected = 4.62, Std = 0.5100, ChiSquare = 4.8148e-01 1.H27 HB2 = 3.608(D), Expected = 3.12, Std = 0.4300, ChiSquare = 2.5642e-01 1.H27 HB3 = 3.118(D), Expected = 3.11, Std = 0.4500, ChiSquare = 9.8582e-01 1.H27 HD2 = 6.608(D), Expected = 7.08, Std = 0.5000, ChiSquare = 3.4517e-01 1.H27 HE1 = 7.804(D), Expected = 8.08, Std = 0.5700, ChiSquare = 6.2824e-01 1.H27 N = 109.556(D), Expected = 119.44, Std = 4.5200, ChiSquare = 2.8763e-02 1.L28 C = 175.510(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.8482e-01 1.L28 CA = 53.480(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.2615e-01 1.L28 CB = 45.235(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.2348e-01 1.L28 CG = 26.653(D), Expected = 26.77, Std = 1.2500, ChiSquare = 9.2543e-01 1.L28 CD1 = 26.013(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.5308e-01 1.L28 CD2 = 24.187(D), Expected = 24.10, Std = 1.7800, ChiSquare = 9.6102e-01 1.L28 H = 8.189(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.6196e-01 1.L28 HA = 5.190(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.4161e-02 1.L28 HB2 = 1.708(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.1855e-01 1.L28 HB3 = 1.272(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.0780e-01 1.L28 HG = 1.491(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.8196e-01 1.L28 HD11 = 0.578(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.L28 HD12 = 0.578(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.L28 HD13 = 0.578(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.L28 HD21 = 0.792(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0901e-01 1.L28 HD22 = 0.792(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0901e-01 1.L28 HD23 = 0.792(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0901e-01 1.L28 N = 117.260(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.4617e-01 1.K29 C = 174.801(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.1836e-01 1.K29 CA = 55.165(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.5661e-01 1.K29 CB = 35.253(D), Expected = 32.83, Std = 1.8800, ChiSquare = 1.9746e-01 1.K29 CG = 25.559(D), Expected = 24.91, Std = 1.3100, ChiSquare = 6.2030e-01 1.K29 CD = 29.925(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.1009e-01 1.K29 CE = 41.402(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.9971e-01 1.K29 H = 9.572(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.4644e-02 1.K29 HA = 5.372(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.5238e-02 1.K29 HB2 = 1.579(D), Expected = 1.79, Std = 0.2500, ChiSquare = 3.9867e-01 1.K29 HB3 = 1.579(D), Expected = 1.78, Std = 0.2600, ChiSquare = 4.3948e-01 1.K29 HG2 = 1.028(D), Expected = 1.38, Std = 0.2700, ChiSquare = 1.9233e-01 1.K29 HG3 = 1.274(D), Expected = 1.37, Std = 0.2900, ChiSquare = 7.4062e-01 1.K29 HD2 = 1.032(D), Expected = 1.61, Std = 0.2500, ChiSquare = 2.0778e-02 1.K29 HD3 = 0.991(D), Expected = 1.61, Std = 0.2500, ChiSquare = 1.3286e-02 1.K29 HE2 = 2.565(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8001e-02 1.K29 HE3 = 2.421(D), Expected = 2.93, Std = 0.2000, ChiSquare = 1.0928e-02 1.K29 N = 123.488(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.7111e-01 1.I30 C = 176.949(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.6261e-01 1.I30 CA = 60.542(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.0619e-01 1.I30 CB = 39.600(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.2552e-01 1.I30 CG1 = 27.631(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.9347e-01 1.I30 CG2 = 18.698(D), Expected = 17.36, Std = 1.6000, ChiSquare = 4.0301e-01 1.I30 CD1 = 14.041(D), Expected = 13.41, Std = 1.9100, ChiSquare = 7.4112e-01 1.I30 H = 9.136(D), Expected = 8.26, Std = 0.7100, ChiSquare = 2.1728e-01 1.I30 HA = 4.926(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.9483e-01 1.I30 HB = 1.858(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.5158e-01 1.I30 HG12 = 1.513(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.9438e-01 1.I30 HG13 = 1.513(D), Expected = 1.24, Std = 0.4000, ChiSquare = 4.9492e-01 1.I30 HG21 = 0.962(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.7642e-01 1.I30 HG22 = 0.962(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.7642e-01 1.I30 HG23 = 0.962(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.7642e-01 1.I30 HD11 = 0.784(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7948e-01 1.I30 HD12 = 0.784(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7948e-01 1.I30 HD13 = 0.784(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.7948e-01 1.I30 N = 123.846(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.3418e-01 1.L31 C = 176.012(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.4668e-01 1.L31 CA = 55.366(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.9775e-01 1.L31 CB = 43.180(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.6321e-01 1.L31 CD1 = 25.808(D), Expected = 24.73, Std = 1.7100, ChiSquare = 5.2843e-01 1.L31 CD2 = 23.425(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.0453e-01 1.L31 H = 8.830(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.4801e-01 1.L31 HA = 4.535(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.4735e-01 1.L31 HB2 = 2.338(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.7310e-02 1.L31 HB3 = 1.958(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.8113e-01 1.L31 HD11 = 0.888(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6208e-01 1.L31 HD12 = 0.888(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6208e-01 1.L31 HD13 = 0.888(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6208e-01 1.L31 HD21 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L31 HD22 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L31 HD23 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L31 N = 128.649(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.0130e-01 1.N32 C = 174.664(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.7808e-01 1.N32 CA = 52.517(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.3791e-01 1.N32 CB = 38.776(D), Expected = 38.66, Std = 1.7800, ChiSquare = 9.4804e-01 1.N32 H = 8.216(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.1272e-01 1.N32 HA = 5.013(D), Expected = 4.70, Std = 0.3900, ChiSquare = 4.2223e-01 1.N32 HB2 = 2.907(D), Expected = 2.80, Std = 0.3400, ChiSquare = 7.5298e-01 1.N32 HB3 = 2.368(D), Expected = 2.78, Std = 0.3400, ChiSquare = 2.2560e-01 1.N32 HD21 = 7.606(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.1818e-01 1.N32 HD22 = 6.266(D), Expected = 7.20, Std = 0.5200, ChiSquare = 7.2470e-02 1.N32 N = 120.791(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.0707e-01 1.N32 ND2 = 111.738(D), Expected = 112.83, Std = 2.6000, ChiSquare = 6.7449e-01 1.T33 CA = 58.369(D), Expected = 62.15, Std = 2.7200, ChiSquare = 1.6451e-01 1.T33 CB = 70.018(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.2404e-01 1.T33 CG2 = 22.130(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.1961e-01 1.T33 H = 7.883(D), Expected = 8.27, Std = 0.6200, ChiSquare = 5.3250e-01 1.T33 HA = 4.842(D), Expected = 4.48, Std = 0.5000, ChiSquare = 4.6907e-01 1.T33 HB = 4.196(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.4398e-01 1.T33 HG21 = 1.175(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5728e-01 1.T33 HG22 = 1.175(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5728e-01 1.T33 HG23 = 1.175(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5728e-01 1.T33 N = 115.811(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.8246e-01 1.P34 CA = 65.164(D), Expected = 63.30, Std = 1.6400, ChiSquare = 2.5571e-01 1.P34 CB = 32.484(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.6163e-01 1.P34 CG = 27.631(D), Expected = 27.14, Std = 1.1800, ChiSquare = 6.7734e-01 1.P34 CD = 51.251(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.5048e-01 1.P34 HA = 4.317(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.9615e-01 1.P34 HB2 = 1.866(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.3707e-01 1.P34 HB3 = 2.334(D), Expected = 2.05, Std = 0.3900, ChiSquare = 4.6649e-01 1.P34 HG2 = 2.020(D), Expected = 1.93, Std = 0.3600, ChiSquare = 8.0259e-01 1.P34 HG3 = 2.020(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.8695e-01 1.P34 HD2 = 3.777(D), Expected = 3.64, Std = 0.3600, ChiSquare = 7.0353e-01 1.P34 HD3 = 3.777(D), Expected = 3.63, Std = 0.4000, ChiSquare = 7.1325e-01 1.N35 C = 174.710(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.9820e-01 1.N35 CA = 54.532(D), Expected = 53.43, Std = 1.9400, ChiSquare = 5.7001e-01 1.N35 CB = 39.167(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.7577e-01 1.N35 H = 8.254(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.5836e-01 1.N35 HA = 4.651(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.0002e-01 1.N35 HB2 = 2.761(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.0868e-01 1.N35 HB3 = 2.761(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.5544e-01 1.N35 HD21 = 7.570(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.6399e-01 1.N35 HD22 = 6.892(D), Expected = 7.20, Std = 0.5200, ChiSquare = 5.5364e-01 1.N35 N = 120.081(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.2964e-01 1.N35 ND2 = 112.472(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.9048e-01 1.C36 C = 173.865(D), Expected = 174.78, Std = 1.9900, ChiSquare = 6.4566e-01 1.C36 CA = 55.447(D), Expected = 57.43, Std = 3.4100, ChiSquare = 5.6089e-01 1.C36 CB = 45.228(D), Expected = 34.15, Std = 6.7700, ChiSquare = 1.0177e-01 1.C36 H = 7.548(D), Expected = 8.42, Std = 0.6600, ChiSquare = 1.8643e-01 1.C36 HA = 4.694(D), Expected = 4.73, Std = 0.5700, ChiSquare = 9.4964e-01 1.C36 HB2 = 3.119(D), Expected = 2.95, Std = 0.4300, ChiSquare = 6.9430e-01 1.C36 HB3 = 3.006(D), Expected = 2.98, Std = 0.4500, ChiSquare = 9.5393e-01 1.C36 N = 117.076(D), Expected = 119.95, Std = 4.7900, ChiSquare = 5.4851e-01 1.A37 C = 176.423(D), Expected = 177.80, Std = 2.1800, ChiSquare = 5.2761e-01 1.A37 CA = 53.537(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.5479e-01 1.A37 CB = 19.202(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.7033e-01 1.A37 H = 8.472(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5031e-01 1.A37 HA = 4.236(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.5443e-01 1.A37 HB1 = 1.449(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.8255e-01 1.A37 HB2 = 1.449(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.8255e-01 1.A37 HB3 = 1.449(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.8255e-01 1.A37 N = 125.153(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.0325e-01 1.C38 C = 173.705(D), Expected = 174.78, Std = 1.9900, ChiSquare = 5.8906e-01 1.C38 CA = 58.616(D), Expected = 57.43, Std = 3.4100, ChiSquare = 7.2799e-01 1.C38 CB = 45.705(D), Expected = 34.15, Std = 6.7700, ChiSquare = 8.7860e-02 1.C38 H = 8.316(D), Expected = 8.42, Std = 0.6600, ChiSquare = 8.7479e-01 1.C38 HA = 4.196(D), Expected = 4.73, Std = 0.5700, ChiSquare = 3.4884e-01 1.C38 HB2 = 3.462(D), Expected = 2.95, Std = 0.4300, ChiSquare = 2.3377e-01 1.C38 HB3 = 2.659(D), Expected = 2.98, Std = 0.4500, ChiSquare = 4.7564e-01 1.C38 N = 118.837(D), Expected = 119.95, Std = 4.7900, ChiSquare = 8.1626e-01 1.Q39 C = 173.636(D), Expected = 176.39, Std = 1.9600, ChiSquare = 1.5999e-01 1.Q39 CA = 54.603(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.5705e-01 1.Q39 CB = 31.761(D), Expected = 29.10, Std = 1.9700, ChiSquare = 1.7677e-01 1.Q39 CG = 34.722(D), Expected = 33.72, Std = 1.1000, ChiSquare = 3.6234e-01 1.Q39 H = 8.921(D), Expected = 8.22, Std = 0.6200, ChiSquare = 2.5820e-01 1.Q39 HA = 4.609(D), Expected = 4.28, Std = 0.4400, ChiSquare = 4.5462e-01 1.Q39 HB2 = 2.328(D), Expected = 2.05, Std = 0.2800, ChiSquare = 3.2078e-01 1.Q39 HB3 = 2.328(D), Expected = 2.04, Std = 0.2900, ChiSquare = 3.2066e-01 1.Q39 HG2 = 2.557(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.1379e-01 1.Q39 HG3 = 2.557(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.1379e-01 1.Q39 HE21 = 7.264(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.3808e-01 1.Q39 HE22 = 6.891(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.1488e-01 1.Q39 N = 128.567(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.1056e-02 1.Q39 NE2 = 112.756(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.6720e-01 1.I40 C = 174.390(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.6336e-01 1.I40 CA = 60.582(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.1691e-01 1.I40 CB = 40.048(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.8243e-01 1.I40 CG1 = 28.278(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.8663e-01 1.I40 CG2 = 19.218(D), Expected = 17.36, Std = 1.6000, ChiSquare = 2.4554e-01 1.I40 CD1 = 14.371(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.1486e-01 1.I40 H = 8.893(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.7263e-01 1.I40 HA = 5.068(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.2114e-01 1.I40 HB = 1.790(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.7427e-01 1.I40 HG12 = 1.814(D), Expected = 1.30, Std = 0.4000, ChiSquare = 1.9879e-01 1.I40 HG13 = 1.814(D), Expected = 1.24, Std = 0.4000, ChiSquare = 1.5129e-01 1.I40 HG21 = 0.755(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7669e-01 1.I40 HG22 = 0.755(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7669e-01 1.I40 HG23 = 0.755(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7669e-01 1.I40 HD11 = 0.722(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4154e-01 1.I40 HD12 = 0.722(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4154e-01 1.I40 HD13 = 0.722(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.4154e-01 1.I40 N = 123.962(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.1678e-01 1.V41 C = 175.487(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.2034e-01 1.V41 CA = 59.980(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.1087e-01 1.V41 CB = 35.868(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.3039e-02 1.V41 CG1 = 21.807(D), Expected = 21.38, Std = 1.5300, ChiSquare = 7.8018e-01 1.V41 CG2 = 21.745(D), Expected = 21.31, Std = 1.7600, ChiSquare = 8.0479e-01 1.V41 H = 9.120(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.4240e-01 1.V41 HA = 4.845(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.2946e-01 1.V41 HB = 2.177(D), Expected = 1.99, Std = 0.3300, ChiSquare = 5.7094e-01 1.V41 HG11 = 0.896(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V41 HG12 = 0.896(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V41 HG13 = 0.896(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.3569e-01 1.V41 HG21 = 0.950(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V41 HG22 = 0.950(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V41 HG23 = 0.950(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V41 N = 126.354(D), Expected = 121.02, Std = 4.9600, ChiSquare = 2.8219e-01 1.A42 C = 175.944(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.9456e-01 1.A42 CA = 50.591(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.1237e-01 1.A42 CB = 22.432(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.6238e-02 1.A42 H = 9.513(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.8645e-02 1.A42 HA = 5.154(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.3290e-02 1.A42 HB1 = 1.342(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7919e-01 1.A42 HB2 = 1.342(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7919e-01 1.A42 HB3 = 1.342(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7919e-01 1.A42 N = 128.406(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.6184e-01 1.R43 C = 175.510(D), Expected = 176.49, Std = 2.1600, ChiSquare = 6.5004e-01 1.R43 CA = 54.162(D), Expected = 56.95, Std = 2.4100, ChiSquare = 2.4733e-01 1.R43 CB = 31.200(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.6030e-01 1.R43 CG = 27.631(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.4575e-01 1.R43 CD = 42.649(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.8181e-01 1.R43 H = 7.717(D), Expected = 8.24, Std = 0.6000, ChiSquare = 3.8339e-01 1.R43 HA = 4.979(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.0710e-01 1.R43 HB2 = 1.454(D), Expected = 1.79, Std = 0.2800, ChiSquare = 2.3014e-01 1.R43 HB3 = 1.454(D), Expected = 1.78, Std = 0.2800, ChiSquare = 2.4431e-01 1.R43 HG2 = 1.379(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.5661e-01 1.R43 HG3 = 1.379(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.5661e-01 1.R43 HD2 = 3.097(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.8591e-01 1.R43 HD3 = 3.097(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.8076e-01 1.R43 N = 121.663(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.8716e-01 1.L44 C = 177.840(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.7721e-01 1.L44 CA = 54.724(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.7521e-01 1.L44 CB = 41.712(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.2352e-01 1.L44 CG = 27.815(D), Expected = 26.77, Std = 1.2500, ChiSquare = 4.0316e-01 1.L44 CD1 = 25.759(D), Expected = 24.73, Std = 1.7100, ChiSquare = 5.4734e-01 1.L44 CD2 = 23.452(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.1582e-01 1.L44 H = 9.163(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.4684e-01 1.L44 HA = 5.033(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.2926e-01 1.L44 HB2 = 1.770(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.8051e-01 1.L44 HB3 = 2.207(D), Expected = 1.57, Std = 0.3600, ChiSquare = 7.6820e-02 1.L44 HG = 1.814(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.0637e-01 1.L44 HD11 = 1.018(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.5835e-01 1.L44 HD12 = 1.018(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.5835e-01 1.L44 HD13 = 1.018(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.5835e-01 1.L44 HD21 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L44 HD22 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L44 HD23 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L44 N = 129.087(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.0778e-02 1.K45 CA = 59.016(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.3349e-01 1.K45 CB = 34.102(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.9866e-01 1.K45 CG = 26.660(D), Expected = 24.91, Std = 1.3100, ChiSquare = 1.8159e-01 1.K45 CD = 29.896(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.2205e-01 1.K45 H = 8.417(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.5822e-01 1.K45 HA = 3.950(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.6336e-01 1.K45 HB2 = 1.900(D), Expected = 1.79, Std = 0.2500, ChiSquare = 6.5994e-01 1.K45 HB3 = 1.708(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.8184e-01 1.K45 HG2 = 1.335(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.6763e-01 1.K45 HG3 = 1.234(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.3909e-01 1.K45 HD2 = 1.656(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.5401e-01 1.K45 HD3 = 1.740(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0306e-01 1.K45 HE2 = 3.054(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.3526e-01 1.K45 HE3 = 3.054(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.3526e-01 1.K45 N = 119.674(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.1768e-01 1.N48 C = 175.098(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.7190e-01 1.N48 CA = 54.764(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.9169e-01 1.N48 CB = 39.265(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.3394e-01 1.N48 HA = 4.723(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.5297e-01 1.N48 HB2 = 3.124(D), Expected = 2.80, Std = 0.3400, ChiSquare = 3.4062e-01 1.N48 HB3 = 2.773(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.8357e-01 1.N48 HD21 = 7.572(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.6140e-01 1.N48 HD22 = 6.911(D), Expected = 7.20, Std = 0.5200, ChiSquare = 5.7837e-01 1.N48 ND2 = 113.190(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.8988e-01 1.R49 C = 175.601(D), Expected = 176.49, Std = 2.1600, ChiSquare = 6.8065e-01 1.R49 CA = 57.051(D), Expected = 56.95, Std = 2.4100, ChiSquare = 9.6657e-01 1.R49 CB = 32.121(D), Expected = 30.66, Std = 1.7700, ChiSquare = 4.0913e-01 1.R49 CG = 28.500(D), Expected = 27.31, Std = 1.6500, ChiSquare = 4.7078e-01 1.R49 CD = 43.788(D), Expected = 43.10, Std = 1.1000, ChiSquare = 5.3167e-01 1.R49 H = 7.919(D), Expected = 8.24, Std = 0.6000, ChiSquare = 5.9265e-01 1.R49 HA = 4.353(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5038e-01 1.R49 HB2 = 1.798(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.7721e-01 1.R49 HB3 = 1.798(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.4874e-01 1.R49 HG2 = 1.663(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.5853e-01 1.R49 HG3 = 1.589(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7341e-01 1.R49 HD2 = 3.214(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.1495e-01 1.R49 HD3 = 3.149(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.3118e-01 1.R49 N = 119.826(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.4068e-01 1.Q50 C = 175.578(D), Expected = 176.39, Std = 1.9600, ChiSquare = 6.7866e-01 1.Q50 CA = 55.125(D), Expected = 56.62, Std = 2.1900, ChiSquare = 4.9483e-01 1.Q50 CB = 32.121(D), Expected = 29.10, Std = 1.9700, ChiSquare = 1.2515e-01 1.Q50 CG = 36.035(D), Expected = 33.72, Std = 1.1000, ChiSquare = 3.5331e-02 1.Q50 H = 8.547(D), Expected = 8.22, Std = 0.6200, ChiSquare = 5.9790e-01 1.Q50 HA = 5.456(D), Expected = 4.28, Std = 0.4400, ChiSquare = 7.5237e-03 1.Q50 HB2 = 1.988(D), Expected = 2.05, Std = 0.2800, ChiSquare = 8.2476e-01 1.Q50 HB3 = 1.873(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.6471e-01 1.Q50 HG2 = 2.435(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.9170e-01 1.Q50 HG3 = 2.435(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.9170e-01 1.Q50 HE21 = 7.615(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.3335e-01 1.Q50 HE22 = 7.082(D), Expected = 7.07, Std = 0.4900, ChiSquare = 9.8046e-01 1.Q50 N = 120.767(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.3271e-01 1.Q50 NE2 = 111.045(D), Expected = 111.81, Std = 2.2000, ChiSquare = 7.2804e-01 1.V51 C = 175.258(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.3148e-01 1.V51 CA = 59.338(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.0135e-01 1.V51 CB = 36.155(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.7274e-02 1.V51 CG1 = 22.145(D), Expected = 21.38, Std = 1.5300, ChiSquare = 6.1707e-01 1.V51 CG2 = 19.918(D), Expected = 21.31, Std = 1.7600, ChiSquare = 4.2900e-01 1.V51 H = 8.630(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.3203e-01 1.V51 HA = 4.826(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.4264e-01 1.V51 HB = 2.172(D), Expected = 1.99, Std = 0.3300, ChiSquare = 5.8128e-01 1.V51 HG11 = 0.756(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.5572e-01 1.V51 HG12 = 0.756(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.5572e-01 1.V51 HG13 = 0.756(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.5572e-01 1.V51 HG21 = 0.921(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.5368e-01 1.V51 HG22 = 0.921(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.5368e-01 1.V51 HG23 = 0.921(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.5368e-01 1.V51 N = 116.678(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.8135e-01 1.C52 C = 174.527(D), Expected = 174.78, Std = 1.9900, ChiSquare = 8.9883e-01 1.C52 CA = 58.054(D), Expected = 57.43, Std = 3.4100, ChiSquare = 8.5481e-01 1.C52 CB = 43.375(D), Expected = 34.15, Std = 6.7700, ChiSquare = 1.7300e-01 1.C52 H = 9.100(D), Expected = 8.42, Std = 0.6600, ChiSquare = 3.0287e-01 1.C52 HA = 5.301(D), Expected = 4.73, Std = 0.5700, ChiSquare = 3.1646e-01 1.C52 HB2 = 3.700(D), Expected = 2.95, Std = 0.4300, ChiSquare = 8.1127e-02 1.C52 HB3 = 2.932(D), Expected = 2.98, Std = 0.4500, ChiSquare = 9.1505e-01 1.C52 N = 124.549(D), Expected = 119.95, Std = 4.7900, ChiSquare = 3.3699e-01 1.I53 C = 173.019(D), Expected = 175.82, Std = 1.9500, ChiSquare = 1.5089e-01 1.I53 CA = 58.897(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.3269e-01 1.I53 CB = 42.201(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.3178e-02 1.I53 CG1 = 27.986(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.8485e-01 1.I53 CG2 = 18.126(D), Expected = 17.36, Std = 1.6000, ChiSquare = 6.3212e-01 1.I53 CD1 = 14.665(D), Expected = 13.41, Std = 1.9100, ChiSquare = 5.1114e-01 1.I53 H = 8.485(D), Expected = 8.26, Std = 0.7100, ChiSquare = 7.5132e-01 1.I53 HA = 4.964(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.7248e-01 1.I53 HB = 1.563(D), Expected = 1.80, Std = 0.3100, ChiSquare = 4.4456e-01 1.I53 HG12 = 1.372(D), Expected = 1.30, Std = 0.4000, ChiSquare = 8.5715e-01 1.I53 HG13 = 1.181(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.8274e-01 1.I53 HG21 = 0.756(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7940e-01 1.I53 HG22 = 0.756(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7940e-01 1.I53 HG23 = 0.756(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.7940e-01 1.I53 HD11 = 0.746(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.7814e-01 1.I53 HD12 = 0.746(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.7814e-01 1.I53 HD13 = 0.746(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.7814e-01 1.I53 N = 122.581(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.3535e-01 1.D54 CA = 51.574(D), Expected = 54.52, Std = 2.1000, ChiSquare = 1.6066e-01 1.D54 CB = 42.515(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.7711e-01 1.D54 H = 7.661(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.4052e-01 1.D54 HA = 3.642(D), Expected = 4.61, Std = 0.3100, ChiSquare = 1.7927e-03 1.D54 HB2 = 2.702(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.9575e-01 1.D54 HB3 = 2.238(D), Expected = 2.70, Std = 0.2900, ChiSquare = 1.1114e-01 1.D54 N = 125.772(D), Expected = 120.73, Std = 4.2000, ChiSquare = 2.2995e-01 1.P55 C = 176.126(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.3412e-01 1.P55 CA = 63.993(D), Expected = 63.30, Std = 1.6400, ChiSquare = 6.7262e-01 1.P55 CB = 33.002(D), Expected = 31.81, Std = 1.5400, ChiSquare = 4.3892e-01 1.P55 CG = 27.631(D), Expected = 27.14, Std = 1.1800, ChiSquare = 6.7734e-01 1.P55 CD = 51.251(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.5048e-01 1.P55 HA = 4.025(D), Expected = 4.41, Std = 0.3600, ChiSquare = 2.8487e-01 1.P55 HB2 = 1.905(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.1005e-01 1.P55 HB3 = 2.178(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.4276e-01 1.P55 HG2 = 1.892(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.1594e-01 1.P55 HG3 = 1.814(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.7451e-01 1.P55 HD2 = 3.434(D), Expected = 3.64, Std = 0.3600, ChiSquare = 5.6717e-01 1.P55 HD3 = 3.434(D), Expected = 3.63, Std = 0.4000, ChiSquare = 6.2413e-01 1.K56 C = 177.931(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.7303e-01 1.K56 CA = 56.770(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.7518e-01 1.K56 CB = 32.023(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.6774e-01 1.K56 CG = 25.270(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.8346e-01 1.K56 CD = 28.925(D), Expected = 28.78, Std = 1.3900, ChiSquare = 9.1692e-01 1.K56 CE = 41.868(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.2845e-01 1.K56 H = 7.931(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.5158e-01 1.K56 HA = 3.988(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.1641e-01 1.K56 HB2 = 1.787(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.9043e-01 1.K56 HB3 = 1.747(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.9900e-01 1.K56 HG2 = 1.418(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.8807e-01 1.K56 HG3 = 1.361(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.7524e-01 1.K56 HD2 = 1.691(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.4594e-01 1.K56 HD3 = 1.691(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.4594e-01 1.K56 HE2 = 3.026(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.3123e-01 1.K56 HE3 = 3.026(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.3123e-01 1.K56 N = 112.924(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.5082e-02 1.L57 C = 179.416(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.4187e-01 1.L57 CA = 56.088(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.4290e-01 1.L57 CB = 42.191(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.2333e-01 1.L57 CG = 27.631(D), Expected = 26.77, Std = 1.2500, ChiSquare = 4.9095e-01 1.L57 CD1 = 26.013(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.5308e-01 1.L57 CD2 = 23.425(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.0453e-01 1.L57 H = 7.162(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.0359e-01 1.L57 HA = 4.059(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.7868e-01 1.L57 HB2 = 1.257(D), Expected = 1.63, Std = 0.3400, ChiSquare = 2.7262e-01 1.L57 HB3 = 1.054(D), Expected = 1.57, Std = 0.3600, ChiSquare = 1.5176e-01 1.L57 HG = 1.900(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.7531e-01 1.L57 HD11 = 1.083(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4635e-01 1.L57 HD12 = 1.083(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4635e-01 1.L57 HD13 = 1.083(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4635e-01 1.L57 HD21 = 1.081(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.5162e-01 1.L57 HD22 = 1.081(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.5162e-01 1.L57 HD23 = 1.081(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.5162e-01 1.L57 N = 120.593(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.3326e-01 1.K58 C = 178.937(D), Expected = 176.46, Std = 2.0500, ChiSquare = 2.2693e-01 1.K58 CA = 60.301(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.2399e-01 1.K58 CB = 32.121(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.0608e-01 1.K58 CG = 25.074(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.0037e-01 1.K58 CD = 29.576(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.6687e-01 1.K58 CE = 42.495(D), Expected = 41.78, Std = 0.9800, ChiSquare = 4.6564e-01 1.K58 H = 8.720(D), Expected = 8.22, Std = 0.6400, ChiSquare = 4.3466e-01 1.K58 HA = 3.920(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.2371e-01 1.K58 HB2 = 2.030(D), Expected = 1.79, Std = 0.2500, ChiSquare = 3.3706e-01 1.K58 HB3 = 2.030(D), Expected = 1.78, Std = 0.2600, ChiSquare = 3.3628e-01 1.K58 HG2 = 1.615(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.8410e-01 1.K58 HG3 = 1.571(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.8824e-01 1.K58 HD2 = 1.833(D), Expected = 1.61, Std = 0.2500, ChiSquare = 3.7239e-01 1.K58 HD3 = 1.799(D), Expected = 1.61, Std = 0.2500, ChiSquare = 4.4965e-01 1.K58 HE2 = 3.060(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.1569e-01 1.K58 HE3 = 3.060(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.1569e-01 1.K58 N = 125.479(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.9333e-01 1.W59 C = 178.868(D), Expected = 176.10, Std = 1.8900, ChiSquare = 1.4304e-01 1.W59 CA = 58.897(D), Expected = 57.71, Std = 2.6500, ChiSquare = 6.5421e-01 1.W59 CB = 28.036(D), Expected = 30.16, Std = 2.1900, ChiSquare = 3.3211e-01 1.W59 CD1 = 128.682(D), Expected = 126.16, Std = 1.7600, ChiSquare = 1.5187e-01 1.W59 CE3 = 121.176(D), Expected = 120.38, Std = 1.5000, ChiSquare = 5.9565e-01 1.W59 CZ2 = 113.929(D), Expected = 114.19, Std = 1.0900, ChiSquare = 8.1076e-01 1.W59 CZ3 = 121.176(D), Expected = 121.57, Std = 1.7600, ChiSquare = 8.2286e-01 1.W59 CH2 = 124.023(D), Expected = 123.75, Std = 1.3400, ChiSquare = 8.3856e-01 1.W59 H = 7.811(D), Expected = 8.35, Std = 0.8400, ChiSquare = 5.2109e-01 1.W59 HA = 4.664(D), Expected = 4.74, Std = 0.5500, ChiSquare = 8.9010e-01 1.W59 HB2 = 3.635(D), Expected = 3.22, Std = 0.3600, ChiSquare = 2.4900e-01 1.W59 HB3 = 3.316(D), Expected = 3.18, Std = 0.3600, ChiSquare = 7.0560e-01 1.W59 HD1 = 7.743(D), Expected = 7.16, Std = 0.3400, ChiSquare = 8.6399e-02 1.W59 HE1 = 10.309(D), Expected = 10.13, Std = 0.5300, ChiSquare = 7.3556e-01 1.W59 HE3 = 7.363(D), Expected = 7.17, Std = 1.0300, ChiSquare = 8.5136e-01 1.W59 HZ2 = 7.032(D), Expected = 7.14, Std = 0.8900, ChiSquare = 9.0342e-01 1.W59 HZ3 = 6.631(D), Expected = 6.68, Std = 1.0200, ChiSquare = 9.6169e-01 1.W59 HH2 = 6.722(D), Expected = 6.82, Std = 0.9400, ChiSquare = 9.1697e-01 1.W59 N = 113.433(D), Expected = 121.87, Std = 4.5800, ChiSquare = 6.5455e-02 1.W59 NE1 = 130.751(D), Expected = 129.48, Std = 2.5600, ChiSquare = 6.1955e-01 1.I60 C = 177.726(D), Expected = 175.82, Std = 1.9500, ChiSquare = 3.2835e-01 1.I60 CA = 64.314(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.2716e-01 1.I60 CB = 35.897(D), Expected = 38.58, Std = 2.0900, ChiSquare = 1.9924e-01 1.I60 CG1 = 26.986(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.7472e-01 1.I60 CG2 = 17.277(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.5863e-01 1.I60 CD1 = 16.953(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.3600e-02 1.I60 H = 6.467(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.1558e-02 1.I60 HA = 3.325(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.1817e-01 1.I60 HB = 1.757(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.8968e-01 1.I60 HG12 = -0.380(S), Expected = 1.30, Std = 0.4000, ChiSquare = 2.6691e-05 1.I60 HG13 = 0.144(D), Expected = 1.24, Std = 0.4000, ChiSquare = 6.1439e-03 1.I60 HG21 = 0.544(D), Expected = 0.80, Std = 0.2900, ChiSquare = 3.7737e-01 1.I60 HG22 = 0.544(D), Expected = 0.80, Std = 0.2900, ChiSquare = 3.7737e-01 1.I60 HG23 = 0.544(D), Expected = 0.80, Std = 0.2900, ChiSquare = 3.7737e-01 1.I60 HD11 = 0.548(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1239e-01 1.I60 HD12 = 0.548(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1239e-01 1.I60 HD13 = 0.548(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.1239e-01 1.I60 N = 124.379(D), Expected = 121.60, Std = 4.7200, ChiSquare = 5.5601e-01 1.Q61 C = 178.434(D), Expected = 176.39, Std = 1.9600, ChiSquare = 2.9701e-01 1.Q61 CA = 59.379(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.0774e-01 1.Q61 CB = 28.602(D), Expected = 29.10, Std = 1.9700, ChiSquare = 8.0043e-01 1.Q61 CG = 34.102(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.2839e-01 1.Q61 H = 7.624(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.3641e-01 1.Q61 HA = 3.755(D), Expected = 4.28, Std = 0.4400, ChiSquare = 2.3280e-01 1.Q61 HB2 = 2.264(D), Expected = 2.05, Std = 0.2800, ChiSquare = 4.4470e-01 1.Q61 HB3 = 2.220(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.3480e-01 1.Q61 HG2 = 2.389(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1193e-01 1.Q61 HG3 = 2.389(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1193e-01 1.Q61 HE21 = 7.078(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.4148e-01 1.Q61 HE22 = 7.925(D), Expected = 7.07, Std = 0.4900, ChiSquare = 8.1003e-02 1.Q61 N = 119.070(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.3213e-01 1.Q61 NE2 = 115.396(D), Expected = 111.81, Std = 2.2000, ChiSquare = 1.0310e-01 1.E62 C = 179.051(D), Expected = 176.93, Std = 2.1100, ChiSquare = 3.1479e-01 1.E62 CA = 59.659(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.0660e-01 1.E62 CB = 30.457(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.3341e-01 1.E62 CG = 37.308(D), Expected = 36.01, Std = 1.5100, ChiSquare = 3.9001e-01 1.E62 H = 8.064(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.5094e-01 1.E62 HA = 4.087(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.8744e-01 1.E62 HB2 = 2.120(D), Expected = 2.04, Std = 0.2200, ChiSquare = 7.1613e-01 1.E62 HB3 = 2.257(D), Expected = 2.04, Std = 0.2300, ChiSquare = 3.4544e-01 1.E62 HG2 = 2.540(D), Expected = 2.31, Std = 0.2100, ChiSquare = 2.7341e-01 1.E62 HG3 = 2.299(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.5823e-01 1.E62 N = 117.166(D), Expected = 120.68, Std = 3.6800, ChiSquare = 3.3963e-01 1.Y63 C = 178.617(D), Expected = 175.39, Std = 1.8900, ChiSquare = 8.7746e-02 1.Y63 CA = 61.184(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.3073e-01 1.Y63 CB = 39.461(D), Expected = 39.16, Std = 2.2300, ChiSquare = 8.9263e-01 1.Y63 CD1 = 133.083(D), Expected = 132.54, Std = 1.3500, ChiSquare = 6.8752e-01 1.Y63 CE1 = 118.070(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0100e-01 1.Y63 H = 7.924(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.5207e-01 1.Y63 HA = 4.254(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.0195e-01 1.Y63 HB2 = 3.313(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.7607e-01 1.Y63 HB3 = 3.445(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.4819e-01 1.Y63 HD1 = 7.173(D), Expected = 6.87, Std = 0.6500, ChiSquare = 6.4111e-01 1.Y63 HD2 = 7.173(D), Expected = 6.86, Std = 0.6800, ChiSquare = 6.4530e-01 1.Y63 HE1 = 6.831(D), Expected = 6.64, Std = 0.5800, ChiSquare = 7.4192e-01 1.Y63 HE2 = 6.831(D), Expected = 6.63, Std = 0.6100, ChiSquare = 7.4177e-01 1.Y63 N = 121.271(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.1831e-01 1.L64 C = 179.553(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.1650e-01 1.L64 CA = 58.014(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.8476e-01 1.L64 CB = 42.397(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.8842e-01 1.L64 CG = 26.984(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.6407e-01 1.L64 CD1 = 26.604(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.7312e-01 1.L64 CD2 = 23.313(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.5839e-01 1.L64 H = 8.260(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.5093e-01 1.L64 HA = 3.966(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5134e-01 1.L64 HB2 = 1.964(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.2593e-01 1.L64 HB3 = 1.231(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.4636e-01 1.L64 HG = 1.942(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.2315e-01 1.L64 HD11 = 0.710(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.2414e-01 1.L64 HD12 = 0.710(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.2414e-01 1.L64 HD13 = 0.710(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.2414e-01 1.L64 HD21 = 0.763(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9145e-01 1.L64 HD22 = 0.763(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9145e-01 1.L64 HD23 = 0.763(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9145e-01 1.L64 N = 116.299(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.6277e-01 1.E65 C = 179.279(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.6559e-01 1.E65 CA = 60.301(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.8833e-01 1.E65 CB = 29.870(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.1344e-01 1.E65 CG = 37.406(D), Expected = 36.01, Std = 1.5100, ChiSquare = 3.5522e-01 1.E65 H = 8.454(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.5175e-01 1.E65 HA = 3.854(D), Expected = 4.26, Std = 0.4300, ChiSquare = 3.4507e-01 1.E65 HB2 = 2.252(D), Expected = 2.04, Std = 0.2200, ChiSquare = 3.3523e-01 1.E65 HB3 = 2.092(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.2113e-01 1.E65 HG2 = 2.483(D), Expected = 2.31, Std = 0.2100, ChiSquare = 4.1005e-01 1.E65 HG3 = 2.268(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4148e-01 1.E65 N = 118.616(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.7489e-01 1.K66 C = 178.457(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.2998e-01 1.K66 CA = 58.496(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.6173e-01 1.K66 CB = 32.400(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.1908e-01 1.K66 CG = 25.336(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.4504e-01 1.K66 CD = 29.249(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.3581e-01 1.K66 CE = 42.838(D), Expected = 41.78, Std = 0.9800, ChiSquare = 2.8032e-01 1.K66 H = 7.575(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.1354e-01 1.K66 HA = 4.225(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.0272e-01 1.K66 HB2 = 1.944(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.3789e-01 1.K66 HB3 = 2.017(D), Expected = 1.78, Std = 0.2600, ChiSquare = 3.6201e-01 1.K66 HG2 = 1.641(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.3371e-01 1.K66 HG3 = 1.600(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.2772e-01 1.K66 HD2 = 1.697(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.2784e-01 1.K66 HD3 = 1.697(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.2784e-01 1.K66 HE2 = 3.006(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.0395e-01 1.K66 HE3 = 3.006(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.0395e-01 1.K66 N = 117.166(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.3116e-01 1.C67 C = 174.893(D), Expected = 174.78, Std = 1.9900, ChiSquare = 9.5472e-01 1.C67 CA = 56.329(D), Expected = 57.43, Std = 3.4100, ChiSquare = 7.4679e-01 1.C67 CB = 45.235(D), Expected = 34.15, Std = 6.7700, ChiSquare = 1.0155e-01 1.C67 H = 7.918(D), Expected = 8.42, Std = 0.6600, ChiSquare = 4.4689e-01 1.C67 HA = 4.526(D), Expected = 4.73, Std = 0.5700, ChiSquare = 7.2042e-01 1.C67 HB2 = 3.100(D), Expected = 2.95, Std = 0.4300, ChiSquare = 7.2721e-01 1.C67 HB3 = 3.001(D), Expected = 2.98, Std = 0.4500, ChiSquare = 9.6278e-01 1.C67 N = 115.330(D), Expected = 119.95, Std = 4.7900, ChiSquare = 3.3479e-01 1.L68 C = 176.812(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.3974e-01 1.L68 CA = 55.366(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.9775e-01 1.L68 CB = 43.278(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.2543e-01 1.L68 CG = 27.307(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.6749e-01 1.L68 CD1 = 26.013(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.5308e-01 1.L68 CD2 = 23.998(D), Expected = 24.10, Std = 1.7800, ChiSquare = 9.5430e-01 1.L68 H = 7.559(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.0919e-01 1.L68 HA = 4.491(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1598e-01 1.L68 HB2 = 1.742(D), Expected = 1.63, Std = 0.3400, ChiSquare = 7.4184e-01 1.L68 HB3 = 1.595(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.4464e-01 1.L68 HG = 1.700(D), Expected = 1.54, Std = 0.3300, ChiSquare = 6.2778e-01 1.L68 HD11 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L68 HD12 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L68 HD13 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L68 HD21 = 0.867(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.0236e-01 1.L68 HD22 = 0.867(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.0236e-01 1.L68 HD23 = 0.867(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.0236e-01 1.L68 N = 120.930(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.9642e-01 1.N69 CA = 53.761(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.6452e-01 1.N69 CB = 39.069(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.1827e-01 1.N69 H = 8.265(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.7167e-01 1.N69 HA = 4.669(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.3665e-01 1.N69 HB2 = 2.859(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.6224e-01 1.N69 HB3 = 2.609(D), Expected = 2.78, Std = 0.3400, ChiSquare = 6.1501e-01 1.N69 HD21 = 7.554(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.8496e-01 1.N69 HD22 = 6.813(D), Expected = 7.20, Std = 0.5200, ChiSquare = 4.5674e-01 1.N69 N = 120.279(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.9490e-01 1.N69 ND2 = 111.986(D), Expected = 112.83, Std = 2.6000, ChiSquare = 7.4547e-01 1.K70 CA = 57.722(D), Expected = 56.84, Std = 2.2500, ChiSquare = 6.9506e-01 1.K70 CB = 34.102(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.9866e-01 1.K70 CG = 25.042(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.1974e-01 1.K70 CD = 29.572(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.6882e-01 1.K70 H = 7.841(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.5373e-01 1.K70 HA = 4.175(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.1550e-01 1.K70 HB2 = 1.849(D), Expected = 1.79, Std = 0.2500, ChiSquare = 8.1343e-01 1.K70 HB3 = 1.704(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.7005e-01 1.K70 HG2 = 1.400(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.4095e-01 1.K70 HG3 = 1.400(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.1761e-01 1.K70 HD2 = 1.689(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5200e-01 1.K70 HD3 = 1.689(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5200e-01 1.K70 HE2 = 3.035(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.9958e-01 1.K70 HE3 = 3.035(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.9958e-01 1.K70 N = 127.034(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.5295e-01 2.M3 C = 176.332(D), Expected = 176.30, Std = 2.1300, ChiSquare = 9.8801e-01 2.M3 CA = 55.902(D), Expected = 56.16, Std = 2.3400, ChiSquare = 9.1221e-01 2.M3 CB = 33.026(D), Expected = 32.90, Std = 2.2300, ChiSquare = 9.5494e-01 2.M3 HA = 4.492(D), Expected = 4.39, Std = 0.4600, ChiSquare = 8.2452e-01 2.M3 HB2 = 2.157(D), Expected = 2.03, Std = 0.3800, ChiSquare = 7.3822e-01 2.M3 HB3 = 2.047(D), Expected = 2.01, Std = 0.3600, ChiSquare = 9.1814e-01 2.M3 HG2 = 2.656(D), Expected = 2.44, Std = 0.3600, ChiSquare = 5.4851e-01 2.M3 HG3 = 2.575(D), Expected = 2.41, Std = 0.4000, ChiSquare = 6.7997e-01 2.E4 C = 177.132(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.2373e-01 2.E4 CA = 57.410(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.9636e-01 2.E4 CG = 36.797(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.0223e-01 2.E4 H = 8.342(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.9738e-01 2.E4 HA = 4.282(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.5920e-01 2.E4 HB2 = 2.088(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.2729e-01 2.E4 HB3 = 1.986(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.1438e-01 2.E4 HG2 = 2.293(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.3548e-01 2.E4 HG3 = 2.293(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.3548e-01 2.E4 N = 121.884(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.4354e-01 2.G5 C = 174.207(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.3140e-01 2.G5 CA = 45.731(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.7764e-01 2.G5 H = 8.331(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.9030e-01 2.G5 HA2 = 3.960(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.8006e-01 2.G5 HA3 = 3.960(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.4021e-01 2.G5 N = 110.055(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.7304e-01 2.I6 C = 176.401(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.6574e-01 2.I6 CA = 61.558(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.9082e-01 2.I6 CB = 39.436(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.8212e-01 2.I6 CG1 = 27.496(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.4708e-01 2.I6 CG2 = 18.069(D), Expected = 17.36, Std = 1.6000, ChiSquare = 6.5768e-01 2.I6 CD1 = 13.418(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.9666e-01 2.I6 H = 7.831(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.4569e-01 2.I6 HA = 4.286(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.7795e-01 2.I6 HB = 1.912(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.1788e-01 2.I6 HG12 = 1.455(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.9839e-01 2.I6 HG13 = 1.191(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.0250e-01 2.I6 HG21 = 0.923(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.7146e-01 2.I6 HG22 = 0.923(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.7146e-01 2.I6 HG23 = 0.923(D), Expected = 0.80, Std = 0.2900, ChiSquare = 6.7146e-01 2.I6 HD11 = 0.867(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.7776e-01 2.I6 HD12 = 0.867(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.7776e-01 2.I6 HD13 = 0.867(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.7776e-01 2.I6 N = 119.606(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.7269e-01 2.S7 C = 174.550(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.9078e-01 2.S7 CA = 58.667(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.6351e-01 2.S7 CB = 64.072(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.6246e-01 2.S7 H = 8.350(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.2291e-01 2.S7 HA = 4.545(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.3513e-01 2.S7 HB2 = 3.877(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.9175e-01 2.S7 HB3 = 3.836(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.1267e-01 2.S7 N = 119.853(D), Expected = 116.30, Std = 3.9500, ChiSquare = 3.6839e-01 2.I8 C = 175.921(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.5869e-01 2.I8 CA = 61.935(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.0124e-01 2.I8 CB = 39.436(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.8212e-01 2.I8 CG1 = 27.370(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.0394e-01 2.I8 CG2 = 18.069(D), Expected = 17.36, Std = 1.6000, ChiSquare = 6.5768e-01 2.I8 CD1 = 13.418(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.9666e-01 2.I8 H = 7.921(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.3303e-01 2.I8 HA = 4.205(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.9288e-01 2.I8 HB = 1.805(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.8713e-01 2.I8 HG12 = 1.220(D), Expected = 1.30, Std = 0.4000, ChiSquare = 8.4148e-01 2.I8 HG13 = 1.077(D), Expected = 1.24, Std = 0.4000, ChiSquare = 6.8364e-01 2.I8 HG21 = 0.804(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.8900e-01 2.I8 HG22 = 0.804(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.8900e-01 2.I8 HG23 = 0.804(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.8900e-01 2.I8 HD11 = 0.798(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.4392e-01 2.I8 HD12 = 0.798(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.4392e-01 2.I8 HD13 = 0.798(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.4392e-01 2.I8 N = 121.730(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.7803e-01 2.Y9 C = 176.058(D), Expected = 175.39, Std = 1.8900, ChiSquare = 7.2376e-01 2.Y9 CA = 58.165(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.5620e-01 2.Y9 CB = 39.436(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.0150e-01 2.Y9 CD1 = 133.344(D), Expected = 132.54, Std = 1.3500, ChiSquare = 5.5147e-01 2.Y9 CE1 = 118.588(D), Expected = 117.81, Std = 2.0900, ChiSquare = 7.0971e-01 2.Y9 H = 8.166(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.8562e-01 2.Y9 HA = 4.713(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.8217e-01 2.Y9 HB2 = 2.920(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.7844e-01 2.Y9 HB3 = 3.089(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.2854e-01 2.Y9 HD1 = 7.114(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.0737e-01 2.Y9 HD2 = 7.114(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.0875e-01 2.Y9 HE1 = 6.824(D), Expected = 6.64, Std = 0.5800, ChiSquare = 7.5106e-01 2.Y9 HE2 = 6.824(D), Expected = 6.63, Std = 0.6100, ChiSquare = 7.5046e-01 2.Y9 N = 123.598(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.4936e-01 2.T10 C = 174.459(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.3756e-01 2.T10 CA = 62.061(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.7390e-01 2.T10 CB = 70.608(D), Expected = 69.64, Std = 1.7000, ChiSquare = 5.6908e-01 2.T10 CG2 = 21.965(D), Expected = 21.44, Std = 1.3900, ChiSquare = 7.0565e-01 2.T10 H = 7.961(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.1821e-01 2.T10 HA = 4.433(D), Expected = 4.48, Std = 0.5000, ChiSquare = 9.2511e-01 2.T10 HB = 4.283(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.6006e-01 2.T10 HG21 = 1.205(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.7232e-01 2.T10 HG22 = 1.205(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.7232e-01 2.T10 HG23 = 1.205(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.7232e-01 2.T10 N = 115.642(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.9084e-01 2.S11 C = 174.504(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.8801e-01 2.S11 CA = 58.919(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.6924e-01 2.S11 CB = 64.198(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9988e-01 2.S11 H = 8.211(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.9861e-01 2.S11 HA = 4.507(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.9443e-01 2.S11 HB2 = 3.953(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.0125e-01 2.S11 HB3 = 3.909(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.9989e-01 2.S11 N = 117.260(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.0798e-01 2.D12 C = 176.058(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.4236e-01 2.D12 CA = 55.022(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.1107e-01 2.D12 CB = 41.825(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.0053e-01 2.D12 H = 8.351(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.7061e-01 2.D12 HA = 4.631(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.4599e-01 2.D12 HB2 = 2.704(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.0121e-01 2.D12 HB3 = 2.657(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.8213e-01 2.D12 N = 122.020(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.5873e-01 2.N13 C = 175.030(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.4112e-01 2.N13 CA = 53.765(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.6290e-01 2.N13 CB = 39.562(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.1234e-01 2.N13 H = 8.230(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.2947e-01 2.N13 HA = 4.726(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.4685e-01 2.N13 HB2 = 2.842(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.0169e-01 2.N13 HB3 = 2.707(D), Expected = 2.78, Std = 0.3400, ChiSquare = 8.3000e-01 2.N13 N = 118.317(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.5406e-01 2.Y14 C = 176.081(D), Expected = 175.39, Std = 1.8900, ChiSquare = 7.1466e-01 2.Y14 CA = 58.793(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.6967e-01 2.Y14 CB = 39.436(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.0150e-01 2.Y14 CD1 = 133.344(D), Expected = 132.54, Std = 1.3500, ChiSquare = 5.5147e-01 2.Y14 CE1 = 118.588(D), Expected = 117.81, Std = 2.0900, ChiSquare = 7.0971e-01 2.Y14 H = 8.101(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.1984e-01 2.Y14 HA = 4.638(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.8860e-01 2.Y14 HB2 = 3.038(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.2938e-01 2.Y14 HB3 = 3.062(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.8121e-01 2.Y14 HD1 = 7.110(D), Expected = 6.87, Std = 0.6500, ChiSquare = 7.1196e-01 2.Y14 HD2 = 7.110(D), Expected = 6.86, Std = 0.6800, ChiSquare = 7.1314e-01 2.Y14 HE1 = 6.820(D), Expected = 6.64, Std = 0.5800, ChiSquare = 7.5630e-01 2.Y14 HE2 = 6.820(D), Expected = 6.63, Std = 0.6100, ChiSquare = 7.5544e-01 2.Y14 N = 120.850(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.8979e-01 2.T15 C = 174.413(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.1726e-01 2.T15 CA = 62.187(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.8915e-01 2.T15 CB = 70.341(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.8008e-01 2.T15 CG2 = 21.965(D), Expected = 21.44, Std = 1.3900, ChiSquare = 7.0565e-01 2.T15 H = 7.879(D), Expected = 8.27, Std = 0.6200, ChiSquare = 5.2827e-01 2.T15 HA = 4.284(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.9506e-01 2.T15 HB = 4.218(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.9678e-01 2.T15 HG21 = 1.177(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5159e-01 2.T15 HG22 = 1.177(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5159e-01 2.T15 HG23 = 1.177(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.5159e-01 2.T15 N = 116.126(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.3277e-01 2.E16 C = 176.766(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.3805e-01 2.E16 CA = 57.410(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.9636e-01 2.E16 CB = 30.620(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.6501e-01 2.E16 CG = 36.923(D), Expected = 36.01, Std = 1.5100, ChiSquare = 5.4542e-01 2.E16 H = 8.253(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.8659e-01 2.E16 HA = 4.256(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.9258e-01 2.E16 HB2 = 2.065(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.0953e-01 2.E16 HB3 = 1.977(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.8415e-01 2.E16 HG2 = 2.312(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.9240e-01 2.E16 HG3 = 2.312(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.9240e-01 2.E16 N = 123.052(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.1921e-01 2.E17 C = 176.880(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.8109e-01 2.E17 CA = 57.410(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.9636e-01 2.E17 CB = 30.525(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.0469e-01 2.E17 CG = 36.923(D), Expected = 36.01, Std = 1.5100, ChiSquare = 5.4542e-01 2.E17 H = 8.331(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.8823e-01 2.E17 HA = 4.292(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.4068e-01 2.E17 HB2 = 2.085(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.3793e-01 2.E17 HB3 = 1.979(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.9084e-01 2.E17 HG2 = 2.295(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.4306e-01 2.E17 HG3 = 2.295(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.4306e-01 2.E17 N = 121.688(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.8415e-01 2.M18 C = 177.086(D), Expected = 176.30, Std = 2.1300, ChiSquare = 7.1212e-01 2.M18 CA = 56.279(D), Expected = 56.16, Std = 2.3400, ChiSquare = 9.5944e-01 2.M18 CB = 33.026(D), Expected = 32.90, Std = 2.2300, ChiSquare = 9.5494e-01 2.M18 H = 8.317(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.2432e-01 2.M18 HA = 4.490(D), Expected = 4.39, Std = 0.4600, ChiSquare = 8.2790e-01 2.M18 HB2 = 2.127(D), Expected = 2.03, Std = 0.3800, ChiSquare = 7.9852e-01 2.M18 HB3 = 2.046(D), Expected = 2.01, Std = 0.3600, ChiSquare = 9.2034e-01 2.M18 HG2 = 2.633(D), Expected = 2.44, Std = 0.3600, ChiSquare = 5.9188e-01 2.M18 HG3 = 2.546(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.3386e-01 2.M18 N = 121.270(D), Expected = 120.10, Std = 3.8800, ChiSquare = 7.6300e-01 2.G19 C = 174.481(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.2018e-01 2.G19 CA = 45.847(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.1579e-01 2.G19 H = 8.320(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.7844e-01 2.G19 HA2 = 4.054(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.9486e-01 2.G19 HA3 = 4.054(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.5656e-01 2.G19 N = 110.055(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.7304e-01 2.S20 C = 175.327(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.4502e-01 2.S20 CA = 58.919(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.6924e-01 2.S20 CB = 64.575(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.2157e-01 2.S20 H = 8.230(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.2291e-01 2.S20 HA = 4.476(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.3698e-01 2.S20 HB2 = 3.952(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.0392e-01 2.S20 HB3 = 3.893(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.4086e-01 2.S20 N = 115.664(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.7208e-01 2.G21 C = 174.002(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.8437e-01 2.G21 CA = 45.721(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.8305e-01 2.G21 H = 8.371(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.6659e-01 2.G21 HA2 = 3.951(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.9801e-01 2.G21 HA3 = 3.951(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.5813e-01 2.G21 N = 110.872(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.2257e-01 2.D22 C = 176.355(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.7521e-01 2.D22 CA = 54.771(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.0486e-01 2.D22 CB = 41.699(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.4970e-01 2.D22 H = 8.072(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.5081e-01 2.D22 HA = 4.629(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.5113e-01 2.D22 HB2 = 2.659(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.8001e-01 2.D22 HB3 = 2.537(D), Expected = 2.70, Std = 0.2900, ChiSquare = 5.7407e-01 2.D22 N = 120.530(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.6202e-01 2.D24 C = 176.835(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.1024e-01 2.D24 CA = 55.022(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.1107e-01 2.D24 CB = 41.825(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.0053e-01 2.D24 H = 8.322(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.8880e-01 2.D24 HA = 4.602(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.7941e-01 2.D24 HB2 = 2.665(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.9593e-01 2.D24 HB3 = 2.658(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.8485e-01 2.D24 N = 121.417(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.7007e-01 2.S25 C = 175.075(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.5274e-01 2.S25 CA = 59.347(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.1398e-01 2.S25 CB = 63.879(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.5987e-01 2.S25 H = 8.155(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.2763e-01 2.S25 HA = 4.404(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.0529e-01 2.S25 HB2 = 3.956(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.9327e-01 2.S25 HB3 = 3.925(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.5918e-01 2.S25 N = 116.126(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.6486e-01 2.M26 C = 176.355(D), Expected = 176.30, Std = 2.1300, ChiSquare = 9.7940e-01 2.M26 CA = 56.279(D), Expected = 56.16, Std = 2.3400, ChiSquare = 9.5944e-01 2.M26 CB = 32.900(D), Expected = 32.90, Std = 2.2300, ChiSquare = 1.0000e+00 2.M26 CG = 32.900(D), Expected = 32.07, Std = 1.4500, ChiSquare = 5.6704e-01 2.M26 H = 8.221(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.4817e-01 2.M26 HA = 4.482(D), Expected = 4.39, Std = 0.4600, ChiSquare = 8.4148e-01 2.M26 HB2 = 2.137(D), Expected = 2.03, Std = 0.3800, ChiSquare = 7.7827e-01 2.M26 HB3 = 2.063(D), Expected = 2.01, Std = 0.3600, ChiSquare = 8.8296e-01 2.M26 HG2 = 2.626(D), Expected = 2.44, Std = 0.3600, ChiSquare = 6.0539e-01 2.M26 HG3 = 2.553(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.2072e-01 2.M26 N = 121.210(D), Expected = 120.10, Std = 3.8800, ChiSquare = 7.7481e-01 2.K27 C = 176.355(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.5915e-01 2.K27 CA = 56.656(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3482e-01 2.K27 CB = 33.529(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.1004e-01 2.K27 CG = 25.107(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.8046e-01 2.K27 CD = 29.632(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.3991e-01 2.K27 CE = 42.579(D), Expected = 41.78, Std = 0.9800, ChiSquare = 4.1490e-01 2.K27 H = 8.036(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.7373e-01 2.K27 HA = 4.333(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.0624e-01 2.K27 HB2 = 1.855(D), Expected = 1.79, Std = 0.2500, ChiSquare = 7.9486e-01 2.K27 HB3 = 1.767(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.6012e-01 2.K27 HG2 = 1.420(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.8223e-01 2.K27 HG3 = 1.420(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.6311e-01 2.K27 HD2 = 1.682(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7335e-01 2.K27 HD3 = 1.682(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7335e-01 2.K27 HE2 = 3.012(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8181e-01 2.K27 HE3 = 3.012(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8181e-01 2.K27 N = 121.457(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.4239e-01 2.E28 H = 8.205(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.2485e-01 2.E28 N = 122.740(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.7563e-01 2.P29 C = 176.812(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.4716e-01 2.P29 CA = 63.821(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.5073e-01 2.P29 CB = 32.272(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.6418e-01 2.P29 CG = 27.873(D), Expected = 27.14, Std = 1.1800, ChiSquare = 5.3448e-01 2.P29 CD = 51.000(D), Expected = 50.28, Std = 1.0400, ChiSquare = 4.8874e-01 2.P29 HA = 4.377(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.2696e-01 2.P29 HB2 = 2.243(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.2069e-01 2.P29 HB3 = 1.832(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.7618e-01 2.P29 HG2 = 2.022(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.9829e-01 2.P29 HG3 = 2.022(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.8280e-01 2.P29 HD2 = 3.791(D), Expected = 3.64, Std = 0.3600, ChiSquare = 6.7489e-01 2.P29 HD3 = 3.692(D), Expected = 3.63, Std = 0.4000, ChiSquare = 8.7682e-01 2.A30 C = 177.589(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.2289e-01 2.A30 CA = 52.873(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.8920e-01 2.A30 CB = 19.703(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6425e-01 2.A30 H = 8.273(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0316e-01 2.A30 HA = 4.287(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4874e-01 2.A30 HB1 = 1.322(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1654e-01 2.A30 HB2 = 1.322(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1654e-01 2.A30 HB3 = 1.322(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1654e-01 2.A30 N = 123.577(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.2528e-01 2.F31 C = 175.624(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.4984e-01 2.F31 CA = 58.039(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.3839e-01 2.F31 CB = 40.055(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.5895e-01 2.F31 CD1 = 132.047(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2886e-01 2.F31 CE1 = 132.047(D), Expected = 130.48, Std = 1.2900, ChiSquare = 2.2447e-01 2.F31 H = 8.019(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.8789e-01 2.F31 HA = 4.621(D), Expected = 4.62, Std = 0.5800, ChiSquare = 9.9862e-01 2.F31 HB2 = 3.148(D), Expected = 2.99, Std = 0.3700, ChiSquare = 6.6936e-01 2.F31 HB3 = 3.062(D), Expected = 2.97, Std = 0.3800, ChiSquare = 8.0870e-01 2.F31 HD1 = 7.261(D), Expected = 6.91, Std = 0.8200, ChiSquare = 6.6862e-01 2.F31 HD2 = 7.261(D), Expected = 6.89, Std = 0.8600, ChiSquare = 6.6618e-01 2.F31 HE1 = 7.345(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.3001e-01 2.F31 HE2 = 7.345(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.3769e-01 2.F31 N = 118.994(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.8493e-01 2.R32 C = 175.875(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.7586e-01 2.R32 CA = 56.154(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.4118e-01 2.R32 CB = 31.643(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.7864e-01 2.R32 CG = 27.300(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9516e-01 2.R32 CD = 43.961(D), Expected = 43.10, Std = 1.1000, ChiSquare = 4.3379e-01 2.R32 H = 8.042(D), Expected = 8.24, Std = 0.6000, ChiSquare = 7.4140e-01 2.R32 HA = 4.332(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8794e-01 2.R32 HB2 = 1.823(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.0618e-01 2.R32 HB3 = 1.720(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.3032e-01 2.R32 HG2 = 1.576(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.8818e-01 2.R32 HG3 = 1.576(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.8818e-01 2.R32 HD2 = 3.192(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.8749e-01 2.R32 HD3 = 3.192(D), Expected = 3.13, Std = 0.2200, ChiSquare = 7.7808e-01 2.R32 N = 122.929(D), Expected = 120.61, Std = 3.9000, ChiSquare = 5.5210e-01 2.E33 C = 176.766(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.3805e-01 2.E33 CA = 57.285(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.5085e-01 2.E33 CB = 30.512(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.1016e-01 2.E33 CG = 36.797(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.0223e-01 2.E33 H = 8.389(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.3598e-01 2.E33 HA = 4.276(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.7032e-01 2.E33 HB2 = 2.084(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.4148e-01 2.E33 HB3 = 1.988(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.2113e-01 2.E33 HG2 = 2.303(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.7341e-01 2.E33 HG3 = 2.303(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.7341e-01 2.E33 N = 122.719(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.7953e-01 2.E34 C = 176.560(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.6080e-01 2.E34 CA = 57.400(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.9271e-01 2.E34 CB = 30.526(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.0427e-01 2.E34 CG = 36.797(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.0223e-01 2.E34 H = 8.502(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.9057e-01 2.E34 HA = 4.275(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.7217e-01 2.E34 HB2 = 2.079(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.5929e-01 2.E34 HB3 = 1.974(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.7415e-01 2.E34 HG2 = 2.290(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.2413e-01 2.E34 HG3 = 2.290(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.2413e-01 2.E34 N = 122.122(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.9517e-01 2.N35 C = 175.258(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.5560e-01 2.N35 CA = 53.765(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.6290e-01 2.N35 CB = 39.562(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.1234e-01 2.N35 H = 8.362(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.9018e-01 2.N35 HA = 4.693(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.8568e-01 2.N35 HB2 = 2.846(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.9238e-01 2.N35 HB3 = 2.776(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.9061e-01 2.N35 N = 119.552(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.2394e-01 2.A36 C = 177.520(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9780e-01 2.A36 CA = 52.873(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.8920e-01 2.A36 CB = 19.703(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6425e-01 2.A36 H = 8.155(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4021e-01 2.A36 HA = 4.289(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4495e-01 2.A36 HB1 = 1.326(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.2899e-01 2.A36 HB2 = 1.326(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.2899e-01 2.A36 HB3 = 1.326(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.2899e-01 2.A36 N = 124.376(D), Expected = 123.23, Std = 3.7000, ChiSquare = 7.5677e-01 2.N37 C = 175.144(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.9275e-01 2.N37 CA = 53.640(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.1380e-01 2.N37 CB = 39.311(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.1457e-01 2.N37 H = 8.210(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.0556e-01 2.N37 HA = 4.694(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.8773e-01 2.N37 HB2 = 2.773(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.3671e-01 2.N37 HB3 = 2.706(D), Expected = 2.78, Std = 0.3400, ChiSquare = 8.2770e-01 2.N37 N = 117.103(D), Expected = 119.13, Std = 4.4200, ChiSquare = 6.4652e-01 2.F38 C = 175.601(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.5844e-01 2.F38 CA = 58.165(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.7516e-01 2.F38 CB = 39.939(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.9570e-01 2.F38 CD1 = 132.047(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2886e-01 2.F38 CE1 = 132.047(D), Expected = 130.48, Std = 1.2900, ChiSquare = 2.2447e-01 2.F38 H = 7.997(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.6758e-01 2.F38 HA = 4.659(D), Expected = 4.62, Std = 0.5800, ChiSquare = 9.4639e-01 2.F38 HB2 = 3.219(D), Expected = 2.99, Std = 0.3700, ChiSquare = 5.3597e-01 2.F38 HB3 = 3.055(D), Expected = 2.97, Std = 0.3800, ChiSquare = 8.2300e-01 2.F38 HD1 = 7.267(D), Expected = 6.91, Std = 0.8200, ChiSquare = 6.6330e-01 2.F38 HD2 = 7.267(D), Expected = 6.89, Std = 0.8600, ChiSquare = 6.6112e-01 2.F38 HE1 = 7.379(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.0086e-01 2.F38 HE2 = 7.379(D), Expected = 6.94, Std = 0.8600, ChiSquare = 6.0973e-01 2.F38 N = 120.229(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.1218e-01 2.N39 C = 174.047(D), Expected = 175.16, Std = 1.7600, ChiSquare = 5.2713e-01 2.N39 CA = 53.891(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.1217e-01 2.N39 CB = 39.688(D), Expected = 38.66, Std = 1.7800, ChiSquare = 5.6358e-01 2.N39 H = 8.272(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.8016e-01 2.N39 HA = 4.733(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.3257e-01 2.N39 HB2 = 2.846(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.9238e-01 2.N39 HB3 = 2.709(D), Expected = 2.78, Std = 0.3400, ChiSquare = 8.3459e-01 2.N39 N = 120.594(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.4048e-01 2.K40 CA = 58.046(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.9196e-01 2.K40 CB = 34.102(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.9866e-01 2.K40 CG = 25.042(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.1974e-01 2.K40 CD = 29.896(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.2205e-01 2.K40 CE = 42.838(D), Expected = 41.78, Std = 0.9800, ChiSquare = 2.8032e-01 2.K40 H = 7.697(D), Expected = 8.22, Std = 0.6400, ChiSquare = 4.1382e-01 2.K40 HA = 4.174(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.1378e-01 2.K40 HB2 = 1.856(D), Expected = 1.79, Std = 0.2500, ChiSquare = 7.9178e-01 2.K40 HB3 = 1.726(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.3547e-01 2.K40 HG2 = 1.413(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.0272e-01 2.K40 HG3 = 1.413(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.8213e-01 2.K40 HD2 = 1.705(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.0395e-01 2.K40 HD3 = 1.705(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.0395e-01 2.K40 HE2 = 3.020(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.5271e-01 2.K40 HE3 = 3.020(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.5271e-01 2.K40 N = 126.523(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.9194e-01