Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.9 M 0.07 C 0.01 HN Overlap>> 1.L92 1.L92 C Shift Assignments>> C :: 173.087(D) CA :: 51.519(D) CB :: 18.890(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.649 HA :: 3.825(D) HB1 :: 1.188(D) HB2 :: 1.188(D) HB3 :: 1.188(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.367(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.29 Q 0.28 C 0.23 M 0.1 R 0.06 E 0.01 HN Overlap>> 1.V130 1.V130 C Shift Assignments>> C :: 174.662(D) CA :: 55.791(D) CB :: 29.250(D) CG :: 33.050(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.263(D) HA :: 3.920(D) HB2 :: 1.563(D) HG2 :: 1.799(D) HG3 :: 1.799(D) HE21 :: 6.675 HE22 :: 7.236 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.015(D) NE2 :: 112.891 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.45 F 0.32 C 0.21 C Shift Assignments>> C :: 175.540(D) CA :: 57.034(D) CB :: 39.548(D) CD1 :: 132.900(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.645(D) HA :: 4.346(D) HB3 :: 2.412(D) HD1 :: 6.218(D) HD2 :: 6.218 HH :: 10.703 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.897(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 C 0.28 Q 0.18 K 0.02 E 0.01 C Shift Assignments>> C :: 174.409(D) CA :: 54.617(D) CB :: 31.730(D) CG :: 32.965(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.826(D) HA :: 4.532(D) HB2 :: 1.657(D) HG2 :: 2.156(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.613(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.24 D 0.23 F 0.14 Y 0.14 C 0.1 L 0.1 I 0.01 C Shift Assignments>> C :: 176.585(D) CA :: 54.825(D) CB :: 39.459(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.508(D) HA :: 3.201(S) HB2 :: 2.558(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.516(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 HN Overlap>> 1.D86 1.D86 C Shift Assignments>> C :: 173.270(D) CA :: 44.794(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.873(D) HA2 :: 3.340(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.720(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 C 0.36 R 0.22 C Shift Assignments>> C :: 175.351(D) CA :: 56.737(D) CB :: 31.414(D) CG :: 24.501(D) CD :: 28.330(D) CE :: 41.892(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.973(D) HA :: 4.457(D) HB3 :: 1.809(D) HG3 :: 1.213(D) HD3 :: 1.487(D) HE2 :: 2.791(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.029(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 Q 0.17 R 0.13 K 0.11 I 0.03 E 0.01 P 0.01 C Shift Assignments>> C :: 174.059(D) CA :: 59.364(D) CB :: 26.833(D) CG :: 33.674(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.398(D) HA :: 4.008(D) HB2 :: 2.038(D) HG2 :: 2.634(D) HG3 :: 2.634(D) HE21 :: 6.648 HE22 :: 7.409 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.913(D) NE2 :: 113.170 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.51 C 0.24 F 0.23 C Shift Assignments>> C :: 172.234(D) CA :: 55.244(D) CB :: 40.789(D) CD1 :: 133.556 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.418(D) HA :: 5.081(D) HB3 :: 2.605(D) HD1 :: 6.597 HH :: 10.541 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 111.821(D) Ave N Shift Values>> N :: 120.52(4.2) 1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 174.403(D) CA :: 60.228(D) CB :: 71.362(D) CG2 :: 21.438(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.423(D) HA :: 4.733(D) HB :: 4.190(D) HG1 :: 4.739 HG21 :: 0.903(D) HG22 :: 0.903(D) HG23 :: 0.903(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.359(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.93 C 0.06 HN Overlap>> 1.V90 1.V90 C Shift Assignments>> C :: 175.084(D) CA :: 62.503(D) CB :: 69.816(D) CG2 :: 20.943(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.776(D) HA :: 4.956(D) HB :: 4.019(D) HG1 :: 4.667 HG21 :: 1.173(D) HG22 :: 1.173(D) HG23 :: 1.173(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.109(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.4 K 0.31 C 0.26 C Shift Assignments>> C :: 177.309(D) CA :: 55.679(D) CB :: 41.320(D) CG :: 27.906(D) CD1 :: 23.941(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.639(D) HA :: 4.089(D) HB3 :: 1.276(D) HG :: 1.525(D) HD11 :: 0.710(D) HD12 :: 0.710(D) HD13 :: 0.710(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 129.164(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 Q 0.25 K 0.23 R 0.12 E 0.02 M 0.01 I 0.01 C Shift Assignments>> C :: 176.380(D) CA :: 58.181(D) CB :: 27.922(D) CG :: 33.479(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.529(D) HA :: 3.902(D) HB2 :: 1.938(D) HG2 :: 2.347(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.719(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.45 C 0.34 R 0.08 A 0.06 G 0.05 C Shift Assignments>> C :: 172.487(D) CA :: 50.380 CB :: 32.586(D) CG :: 23.861(D) CD :: 28.650 CE :: 41.843 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.704(D) HA :: 4.646(D) HB3 :: 1.609(D) HG3 :: 1.195(D) HD3 :: 1.670(D) HE2 :: 3.469(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.154(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 176.245(D) CA :: 62.522(D) CB :: 32.217(D) CG :: 26.644(D) CD :: 50.356(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.370(D) HB2 :: 1.628(D) HG2 :: 1.811(D) HD2 :: 3.472(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.59 C 0.39 C Shift Assignments>> C :: 175.908(D) CA :: 61.499(D) CB :: 32.259(D) CG2 :: 20.706(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.922(D) HA :: 3.852(D) HB :: 1.700(D) HG21 :: 0.592(D) HG22 :: 0.592(D) HG23 :: 0.592(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.499(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.8 M 0.18 C 0.01 C Shift Assignments>> C :: 178.869(D) CA :: 52.472(D) CB :: 18.273(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.459(D) HA :: 4.126(D) HB1 :: 1.184(D) HB2 :: 1.184(D) HB3 :: 1.184(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.227(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.212(D) CA :: 45.553(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.672(D) HA2 :: 3.613(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.783(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.17 C Shift Assignments>> C :: 175.160(D) CA :: 50.359(D) CB :: 16.703(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.354(D) HA :: 4.333(D) HB1 :: 0.961(D) HB2 :: 0.961(D) HB3 :: 0.961(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.705(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.66 C 0.33 C Shift Assignments>> C :: 175.620(D) CA :: 62.414(D) CB :: 31.273(D) CG :: 27.167(D) CD :: 49.788(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.245(D) HB2 :: 1.270(D) HG2 :: 1.491(D) HD2 :: 3.050(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 K 0.2 Q 0.19 E 0.1 I 0.05 M 0.01 R 0.01 C Shift Assignments>> C :: 176.626(D) CA :: 60.170(D) CB :: 29.281(D) CG :: 34.246(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.364(D) HA :: 3.923(D) HB2 :: 2.141(D) HG2 :: 2.371(D) HG3 :: 2.371(D) HE21 :: 7.730(D) HE22 :: 6.926(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.124(D) NE2 :: 113.881(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.68 C 0.3 C Shift Assignments>> C :: 172.957(D) CA :: 62.556(D) CB :: 33.257(D) CG2 :: 20.676(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.540(D) HA :: 4.372(D) HB :: 1.920(D) HG21 :: 0.579(D) HG22 :: 0.579(D) HG23 :: 0.579(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 116.242(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.55 A 0.31 C 0.1 L 0.03 C Shift Assignments>> C :: 173.522(D) CA :: 52.768(D) CB :: 45.762(D) CG :: 26.311(D) CD1 :: 21.371(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.797(D) HA :: 4.902(D) HB3 :: 1.670(D) HG :: 0.594(D) HD11 :: -0.441(S) HD12 :: -0.441(S) HD13 :: -0.441(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 129.329(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.6 C 0.3 Q 0.08 C Shift Assignments>> C :: 174.604(D) CA :: 52.964(D) CB :: 32.213(D) CG :: 32.511 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.971(D) HA :: 5.563(D) HB2 :: 1.973(D) HG2 :: 1.985(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 128.497(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.28 G 0.2 C 0.19 HN Overlap>> 1.H60 1.H60 C Shift Assignments>> C :: 175.092(D) CA :: 56.347(D) CB :: 43.501(D) CD1 :: 132.559(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.991(D) HA :: 5.853(D) HB3 :: 2.638(D) HD1 :: 7.057(D) HD2 :: 7.057 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.324(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.44 Y 0.32 C 0.17 G 0.05 C Shift Assignments>> C :: 170.413(D) CA :: 55.089(D) CB :: 42.639(D) CD1 :: 131.139(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.716(D) HA :: 4.836(D) HB3 :: 2.938(D) HD1 :: 6.354(D) HD2 :: 6.354 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.726(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.304(D) CA :: 54.869(D) CB :: 63.343 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.415(D) HA :: 4.233 HB3 :: 3.671 HG :: 3.755 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.413(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F28 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.59 Y 0.4 C Shift Assignments>> C :: 176.439(D) CA :: 62.405(D) CB :: 38.608(D) CD1 :: 136.377(S) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 11.299(S) HA :: 4.101(D) HB3 :: 2.658(D) HD1 :: 8.349(A) HD2 :: 8.349(A) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 130.019(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.42 F 0.39 C 0.18 C Shift Assignments>> C :: 175.693(D) CA :: 59.420(D) CB :: 40.853(D) CD1 :: 132.535(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.511(D) HA :: 4.099(D) HB3 :: 3.024(D) HD1 :: 7.057(D) HD2 :: 7.057 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.685(D) Ave N Shift Values>> N :: 120.45(4.18) 1.C30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.14 W 0.13 E 0.13 C 0.13 Q 0.1 M 0.09 K 0.08 V 0.01 C Shift Assignments>> C :: 176.674(D) CA :: 56.803 CB :: 30.783(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.067(D) HA :: 4.715 HB3 :: 2.906(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.095(D) Ave N Shift Values>> N :: 120.17(4.64) 1.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> C :: 177.449 CA :: 64.799 CB :: 31.707 CG :: 26.859 CD :: 51.551 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.989 HB2 :: 1.774 HG2 :: 1.717 HD2 :: 4.059 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.H32 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> C 0.5 W 0.29 H 0.2 HN Overlap>> 1.A143 1.A143 C Shift Assignments>> C :: 175.777 CA :: 55.539(D) CB :: 25.427 CD2 :: 124.042 CE1 :: 138.695 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.527(D) HA :: 3.888(D) HB3 :: 3.076 HD1 :: 7.069 HD2 :: 7.062 HE1 :: 7.676 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.938(D) ND1 :: 122.153(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 P 0.24 C 0.16 V 0.07 W 0.03 C Shift Assignments>> C :: 175.904(D) CA :: 64.198 CB :: 28.853(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.873(D) HA :: 4.079(D) HB3 :: 3.976(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 127.968(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y34 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.43 Y 0.37 F 0.18 C Shift Assignments>> C :: 177.313(D) CA :: 62.078(D) CB :: 37.276(D) CD1 :: 132.733(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.086(D) HA :: 2.714(S) HB3 :: 3.106(D) HD1 :: 6.579(D) HD2 :: 6.579 HH :: 7.839 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.086(D) Ave N Shift Values>> N :: 120.52(4.2) SRO Rule Breaks>> (HA > HB3 : 0.9965) 1.Q35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 K 0.23 R 0.18 Q 0.17 M 0.02 HN Overlap>> 1.Q138 1.Q138 C Shift Assignments>> C :: 178.024(D) CA :: 58.737(D) CB :: 27.916(D) CG :: 32.698(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.743(D) HA :: 3.629(D) HB2 :: 2.174(D) HG2 :: 2.327(D) HG3 :: 2.327(D) HE21 :: 7.484(D) HE22 :: 6.864(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.172(D) NE2 :: 112.408(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.41 Y 0.39 C 0.19 C Shift Assignments>> C :: 175.633(D) CA :: 61.667(D) CB :: 40.545(D) CD1 :: 132.221(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.274(D) HA :: 3.751(D) HB3 :: 3.088(D) HD1 :: 6.993(D) HD2 :: 6.993 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.561(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 E 0.27 M 0.21 Q 0.11 K 0.02 C Shift Assignments>> C :: 177.234(D) CA :: 57.938(D) CB :: 31.313(D) CG :: 35.240(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.977(D) HA :: 4.045(D) HB2 :: 1.466(D) HG2 :: 2.067(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 114.031(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.26 R 0.24 C 0.24 Q 0.17 M 0.06 C Shift Assignments>> C :: 175.509(D) CA :: 54.931(D) CB :: 28.004(D) CG :: 32.296(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.812(D) HA :: 3.769(D) HB2 :: 0.543(S) HG2 :: 1.174(S) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 111.560(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.78 C 0.2 C Shift Assignments>> C :: 176.653(D) CA :: 64.052(D) CB :: 32.253 CG2 :: 20.198(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.675(D) HA :: 3.848(D) HB :: 1.976(D) HG21 :: 0.673(D) HG22 :: 0.673(D) HG23 :: 0.673(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.490(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 C 0.23 K 0.15 R 0.02 C Shift Assignments>> C :: 176.897(D) CA :: 55.085(D) CB :: 41.935(D) CG :: 26.677(D) CD1 :: 25.198(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.152(D) HA :: 3.950(D) HB3 :: 1.120(D) HG :: 1.349(D) HD11 :: 0.705(D) HD12 :: 0.705(D) HD13 :: 0.705(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.930(D) Ave N Shift Values>> N :: 121.86(3.9) 1.H41 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> C 0.61 W 0.29 H 0.08 C Shift Assignments>> C :: 176.978(D) CA :: 55.406(D) CB :: 25.404(D) CD2 :: 120.563(D) CE1 :: 133.457 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 6.061(D) HA :: 4.252(D) HB3 :: 3.072(D) HD1 :: 7.856 HD2 :: 6.787(D) HE1 :: 7.037 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 110.009(D) ND1 :: 122.269(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.58 C 0.41 C Shift Assignments>> C :: 178.146(D) CA :: 65.462(D) CB :: 34.574(D) CG1 :: 28.059(D) CG2 :: 17.371(D) CD1 :: 10.910(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.420(D) HA :: 3.023(D) HB :: 0.065(S) HG12 :: 0.450(D) HG21 :: -0.432(S) HG22 :: -0.432(S) HG23 :: -0.432(S) HD11 :: -0.062(D) HD12 :: -0.062(D) HD13 :: -0.062(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.511(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.396(D) CA :: 62.102(D) CB :: 62.053(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.078(D) HA :: 4.037(D) HB3 :: 3.638(D) HG :: 8.135 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.507(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.25 C 0.12 D 0.11 L 0.11 I 0.06 K 0.03 N 0.02 C Shift Assignments>> C :: 178.381(D) CA :: 57.332(D) CB :: 40.172(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.855(D) HA :: 4.231(D) HB2 :: 2.469(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.307(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.27 C 0.15 I 0.08 D 0.07 L 0.06 N 0.03 C Shift Assignments>> C :: 177.372(D) CA :: 57.389(D) CB :: 39.303(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.686(D) HA :: 4.145(D) HB2 :: 2.522(D) HD21 :: 7.385(D) HD22 :: 7.035(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.722(D) ND2 :: 116.265(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 178.007(D) CA :: 66.805(D) CB :: 31.014(D) CG2 :: 23.064(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.512(D) HA :: 3.319(D) HB :: 2.132(D) HG21 :: 0.843(D) HG22 :: 0.843(D) HG23 :: 0.843(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.366(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 K 0.45 R 0.04 HN Overlap>> 1.N162 1.N162 C Shift Assignments>> C :: 178.760(D) CA :: 60.164(D) CB :: 32.077(D) CG :: 25.087(D) CD :: 29.266(D) CE :: 41.744(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.170(D) HA :: 3.658(D) HB3 :: 1.822(D) HG3 :: 1.488(D) HD3 :: 1.555(D) HE2 :: 2.885(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.966(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 177.316(D) CA :: 58.374(D) CB :: 32.411(D) CG :: 24.699(D) CD :: 28.692(D) CE :: 41.668(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.234(D) HA :: 3.980(D) HB3 :: 1.762(D) HG3 :: 1.447(D) HD3 :: 1.511(D) HE2 :: 2.765(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.881(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.52 C 0.35 R 0.11 C Shift Assignments>> C :: 176.070(D) CA :: 55.201(D) CB :: 33.749(D) CG :: 25.061(D) CD :: 28.350(D) CE :: 41.997(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.234(D) HA :: 4.258(D) HB3 :: 1.813(D) HG3 :: 1.341(D) HD3 :: 1.501(D) HE2 :: 2.823(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 116.803(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.65 C 0.32 A 0.01 C Shift Assignments>> C :: 175.047(D) CA :: 53.378(D) CB :: 40.469(D) CG :: 24.985(D) CD1 :: 25.034(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.031(D) HA :: 4.148(D) HB3 :: 1.143(D) HG :: 1.959(D) HD11 :: 0.599(D) HD12 :: 0.599(D) HD13 :: 0.599(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.622(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.64 C 0.35 C Shift Assignments>> C :: 175.918(D) CA :: 62.086(D) CB :: 31.633(D) CG :: 27.240(D) CD :: 50.352(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.308(D) HB2 :: 1.679(D) HG2 :: 1.839(D) HD2 :: 3.139(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.31 Q 0.22 K 0.21 R 0.19 M 0.02 E 0.01 HN Overlap>> 1.M153 1.M153 C Shift Assignments>> C :: 177.370(D) CA :: 57.670(D) CB :: 27.665(D) CG :: 33.031(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.316(D) HA :: 3.910(D) HB2 :: 1.902(D) HG2 :: 2.310(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.109(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.7 L 0.16 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.859(D) CA :: 44.876(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.652(D) HA2 :: 3.550(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.351(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.64 C 0.34 C Shift Assignments>> C :: 174.428(D) CA :: 62.336(D) CB :: 31.313(D) CG2 :: 21.125(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.536(D) HA :: 3.971(D) HB :: 1.871(D) HG21 :: 0.635(D) HG22 :: 0.635(D) HG23 :: 0.635(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.503(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.54 C 0.37 R 0.06 A 0.01 C Shift Assignments>> C :: 175.377(D) CA :: 54.613(D) CB :: 34.387(D) CG :: 24.090(D) CD :: 28.405(D) CE :: 41.826(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.044(D) HA :: 4.419(D) HB3 :: 1.643(D) HG3 :: 1.245(D) HD3 :: 1.502(D) HE2 :: 2.836(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.982(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.44 A 0.3 C 0.24 C Shift Assignments>> C :: 175.069(D) CA :: 54.288(D) CB :: 34.585(D) CG :: 31.774(D) CE :: 17.486 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.742(D) HA :: 4.873(D) HB2 :: 1.550(D) HG2 :: 2.192(D) HE1 :: 1.920 HE2 :: 1.920 HE3 :: 1.920 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.463(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 HN Overlap>> 1.K58 1.K58 C Shift Assignments>> C :: 171.719(D) CA :: 62.700(D) CB :: 70.495(D) CG2 :: 22.002(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.794(D) HA :: 4.230(D) HB :: 3.528(D) HG1 :: 4.886 HG21 :: 0.673(D) HG22 :: 0.673(D) HG23 :: 0.673(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 125.549(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.48 R 0.02 A 0.01 HN Overlap>> 1.T57 1.T57 C Shift Assignments>> C :: 175.372(D) CA :: 54.431(D) CB :: 35.528(D) CG :: 24.441(D) CD :: 29.530(D) CE :: 41.237(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.730(D) HA :: 5.258(D) HB3 :: 1.573(D) HG3 :: 1.314(D) HD3 :: 1.043(D) HE2 :: 2.660(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.468(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.46 Y 0.27 C 0.26 C Shift Assignments>> C :: 173.005(D) CA :: 51.989(D) CB :: 40.137(D) CD1 :: 131.798(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.426(D) HA :: 5.457(D) HB3 :: 3.024(D) HD1 :: 7.054(D) HD2 :: 7.054 HH :: 8.969(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 124.434(D) Ave N Shift Values>> N :: 120.52(4.2) 1.H60 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> W 0.51 C 0.48 HN Overlap>> 1.F25 1.F25 C Shift Assignments>> C :: 174.829(D) CA :: 56.073(D) CB :: 30.135(D) CD2 :: 128.497 CE1 :: 131.442(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.047(D) HA :: 4.089(D) HB3 :: 2.717(D) HD1 :: 9.122 HD2 :: 7.769 HE1 :: 7.763(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 123.411(D) ND1 :: 121.906(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.51 M 0.42 I 0.03 A 0.01 V 0.01 C Shift Assignments>> C :: 175.747(D) CA :: 58.081(D) CB :: 33.908(D) CG2 :: 17.146(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 5.902(S) HA :: 4.388(D) HB :: 1.253(D) HG21 :: -0.213(S) HG22 :: -0.213(S) HG23 :: -0.213(S) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 111.647(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.59 D 0.16 C 0.08 F 0.05 Y 0.05 L 0.03 C Shift Assignments>> C :: 177.466(D) CA :: 52.396(D) CB :: 38.748(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.857(D) HA :: 4.457(D) HB2 :: 2.626(D) HD21 :: 7.381 HD22 :: 7.548 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.904(D) ND2 :: 116.212 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.37 C 0.32 F 0.3 C Shift Assignments>> C :: 174.768(D) CA :: 57.975(D) CB :: 37.483(D) CD1 :: 132.069(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 6.357(D) HA :: 4.412(D) HB3 :: 2.909(D) HD1 :: 7.019(D) HD2 :: 7.019 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 112.925(D) Ave N Shift Values>> N :: 120.45(4.18) 1.M64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.45 C 0.32 A 0.21 C Shift Assignments>> C :: 175.965(D) CA :: 55.006(D) CB :: 35.267(D) CG :: 32.075(D) CE :: 17.245 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 6.908(D) HA :: 4.525(D) HB2 :: 1.538(D) HG2 :: 2.312(D) HE1 :: 2.032 HE2 :: 2.032 HE3 :: 2.032 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.624(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> R 0.33 L 0.3 G 0.17 D 0.05 F 0.04 C 0.04 Y 0.02 K 0.01 C Shift Assignments>> C :: 175.614(D) CA :: 43.793(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.391(D) HA2 :: 2.492(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.531(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 176.692(D) CA :: 45.607(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.434(D) HA2 :: 3.576(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.927(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.25 C 0.17 I 0.07 D 0.07 N 0.05 L 0.04 E 0.02 C Shift Assignments>> C :: 177.819(D) CA :: 57.072(D) CB :: 38.848(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.112(D) HA :: 4.225(D) HB2 :: 2.642(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.778(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 C 0.4 K 0.07 A 0.01 C Shift Assignments>> C :: 179.403(D) CA :: 57.031(D) CB :: 41.456(D) CG :: 26.715(D) CD1 :: 22.895(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.002(D) HA :: 4.222(D) HB3 :: 1.743(D) HG :: 1.668(D) HD11 :: 0.715(D) HD12 :: 0.715(D) HD13 :: 0.715(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.541(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.5 P 0.2 C 0.1 A 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.686(D) CA :: 48.008(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.367(D) HA2 :: 3.873(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.046(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.42 R 0.1 HN Overlap>> 1.A115 1.A115 C Shift Assignments>> C :: 180.279(D) CA :: 59.518(D) CB :: 31.405(D) CG :: 24.864(D) CD :: 28.890(D) CE :: 41.775(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.396(D) HA :: 4.149(D) HB3 :: 1.834(D) HG3 :: 1.413(D) HD3 :: 1.554(D) HE2 :: 2.806(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.552(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.22 C 0.22 F 0.16 E 0.14 N 0.08 I 0.05 M 0.04 D 0.03 L 0.01 HN Overlap>> 1.A179 1.A179 C Shift Assignments>> C :: 178.164(D) CA :: 56.515(D) CB :: 37.653(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.121(D) HA :: 4.624(D) HB2 :: 3.076(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.194(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 L 0.31 K 0.25 R 0.08 C Shift Assignments>> C :: 178.325(D) CA :: 57.724(D) CB :: 41.671(D) CG :: 27.589(D) CD1 :: 26.285(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.592(D) HA :: 4.059(D) HB3 :: 1.005(D) HG :: 1.656(D) HD11 :: 0.773(D) HD12 :: 0.773(D) HD13 :: 0.773(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.005(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.350(D) CA :: 66.923(D) CB :: 68.398(D) CG2 :: 21.606(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.138(D) HA :: 3.914(D) HB :: 4.425(D) HG1 :: 5.458 HG21 :: 1.074(D) HG22 :: 1.074(D) HG23 :: 1.074(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.438(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.25 R 0.21 P 0.01 Q 0.01 C Shift Assignments>> C :: 177.278(D) CA :: 59.398(D) CB :: 25.740(D) CG :: 31.404(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.692(D) HA :: 3.515(D) HB2 :: 1.618(D) HG2 :: 1.607(D) HG3 :: 1.607(D) HE21 :: 6.981 HE22 :: 7.153 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 124.771(D) NE2 :: 114.478 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.59 M 0.32 C 0.04 I 0.01 L 0.01 HN Overlap>> 1.M171 1.A105 1.M171 1.A105 C Shift Assignments>> C :: 179.559(D) CA :: 54.848(D) CB :: 19.088(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.069(D) HA :: 3.983(D) HB1 :: 1.715(D) HB2 :: 1.715(D) HB3 :: 1.715(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.581(D) Ave N Shift Values>> N :: 123.23(3.54) 1.W76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 W 0.37 H 0.22 C Shift Assignments>> C :: 177.663(D) CA :: 59.045(D) CB :: 29.298(D) CD1 :: 128.499(D) CE3 :: 119.992(D) CH2 :: 124.320(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.146(D) HA :: 4.719(D) HB3 :: 3.431(D) HD1 :: 7.770(D) HE1 :: 10.349(D) HE3 :: 7.485(D) HH2 :: 7.109(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.028(D) NE1 :: 128.843(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.59 M 0.25 C 0.06 L 0.03 V 0.02 I 0.01 HN Overlap>> 1.T89 1.T89 C Shift Assignments>> C :: 178.894(D) CA :: 55.125(D) CB :: 19.629(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.606(D) HA :: 3.936(D) HB1 :: 1.358(D) HB2 :: 1.358(D) HB3 :: 1.358(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.575(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.79 C 0.2 HN Overlap>> 1.A141 1.A141 C Shift Assignments>> C :: 177.253(D) CA :: 67.264(D) CB :: 29.800(D) CG2 :: 22.736(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.977(D) HA :: 3.089(D) HB :: 2.373(D) HG21 :: 0.577(D) HG22 :: 0.577(D) HG23 :: 0.577(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.007(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.64 A 0.3 I 0.03 C 0.01 C Shift Assignments>> C :: 179.725(D) CA :: 54.864(D) CB :: 17.103(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.579(D) HA :: 3.847(D) HB1 :: 1.008(D) HB2 :: 1.008(D) HB3 :: 1.008(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.347(D) Ave N Shift Values>> N :: 123.23(3.54) 1.M80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 M 0.39 I 0.02 C Shift Assignments>> C :: 179.203(D) CA :: 58.677(D) CB :: 33.853(D) CG :: 30.833(D) CE :: 17.478 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.233(D) HA :: 3.790(D) HB2 :: 2.083(D) HG2 :: 2.159(D) HE1 :: 1.918 HE2 :: 1.918 HE3 :: 1.918 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.998(D) Ave N Shift Values>> N :: 120.09(3.57) 1.A81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.35 I 0.02 C 0.01 C Shift Assignments>> C :: 179.901(D) CA :: 54.823(D) CB :: 17.452(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.538(D) HA :: 3.858(D) HB1 :: 1.150(D) HB2 :: 1.150(D) HB3 :: 1.150(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.124(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.66 C 0.21 K 0.07 R 0.02 G 0.01 C Shift Assignments>> C :: 177.457(D) CA :: 54.472(D) CB :: 42.380(D) CG :: 26.377(D) CD1 :: 25.203(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.258(D) HA :: 4.243(D) HB3 :: 1.499(D) HG :: 1.681(D) HD11 :: 0.627(D) HD12 :: 0.627(D) HD13 :: 0.627(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 113.845(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 176.869(D) CA :: 46.890(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.586(D) HA2 :: 4.067(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.273(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 M 0.21 V 0.1 I 0.08 C Shift Assignments>> C :: 176.719(D) CA :: 59.455(D) CB :: 31.244(D) CG2 :: 18.388(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.056(D) HA :: 4.765(D) HB :: 2.348(D) HG21 :: 0.718(D) HG22 :: 0.718(D) HG23 :: 0.718(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 109.109(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.16 Q 0.13 P 0.08 I 0.06 R 0.05 E 0.02 C Shift Assignments>> C :: 178.707(D) CA :: 60.987(D) CB :: 28.157(D) CG :: 33.648(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.184(D) HA :: 3.366(D) HB2 :: 1.752(D) HG2 :: 1.623(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.072(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.23 F 0.21 C 0.15 N 0.14 D 0.12 L 0.05 I 0.03 E 0.02 M 0.01 HN Overlap>> 1.G6 1.G6 C Shift Assignments>> C :: 176.826(D) CA :: 56.037(D) CB :: 38.803(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.825(D) HA :: 4.503(D) HB2 :: 2.590(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.704(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.47 C 0.44 R 0.07 C Shift Assignments>> C :: 177.692(D) CA :: 57.260(D) CB :: 33.731(D) CG :: 24.567(D) CD :: 28.566(D) CE :: 41.760(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.615(D) HA :: 4.344(D) HB3 :: 1.733(D) HG3 :: 1.370(D) HD3 :: 1.559(D) HE2 :: 2.908(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.321(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V88 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> C 0.7 M 0.19 I 0.05 V 0.04 C Shift Assignments>> C :: 175.908(D) CA :: 60.857(D) CB :: 32.255(D) CG2 :: 17.002(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.899(D) HA :: 4.237(D) HB :: 1.644(D) HG21 :: 0.568(D) HG22 :: 0.568(D) HG23 :: 0.568(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 104.735(S) Ave N Shift Values>> N :: 121.14(4.54) 1.T89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.98 C 0.01 HN Overlap>> 1.A77 1.F112 1.A77 1.F112 C Shift Assignments>> C :: 174.910(D) CA :: 69.177(D) CB :: 69.457(D) CG2 :: 20.729(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.536(D) HA :: 4.347(D) HB :: 4.020(D) HG1 :: 4.349 HG21 :: 1.299(D) HG22 :: 1.299(D) HG23 :: 1.299(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.594(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.61 C 0.37 HN Overlap>> 1.T11 1.T11 C Shift Assignments>> C :: 176.002(D) CA :: 68.660(D) CB :: 28.371(D) CG2 :: 22.559 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.847(D) HA :: 3.944(D) HB :: 2.110(D) HG21 :: 0.986(D) HG22 :: 0.986(D) HG23 :: 0.986(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.134(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.73 C 0.23 G 0.02 C Shift Assignments>> C :: 180.856(D) CA :: 65.531(D) CB :: 30.881(D) CG :: 27.290(D) CD :: 48.829(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.266(D) HB2 :: 1.562(D) HG2 :: 1.835(D) HD2 :: 3.355(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.L92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 L 0.43 HN Overlap>> 1.A1 1.A1 C Shift Assignments>> C :: 177.734(D) CA :: 58.105(D) CB :: 39.577(D) CG :: 26.311(D) CD1 :: 24.965(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.597(D) HA :: 3.821(D) HB3 :: 1.475(D) HG :: 1.479(D) HD11 :: 0.329(D) HD12 :: 0.329(D) HD13 :: 0.329(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.296(D) Ave N Shift Values>> N :: 121.86(3.9) 1.F93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.39 C 0.34 F 0.25 C Shift Assignments>> C :: 179.980(D) CA :: 64.153(D) CB :: 39.530(D) CD1 :: 132.847(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.183(D) HA :: 4.479(D) HB3 :: 3.131(D) HD1 :: 7.564(D) HD2 :: 7.564 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.746(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 Q 0.22 K 0.22 E 0.12 I 0.04 R 0.03 C Shift Assignments>> C :: 179.735(D) CA :: 59.115(D) CB :: 28.675(D) CG :: 34.413(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.932(D) HA :: 3.905(D) HB2 :: 1.955(D) HG2 :: 2.395(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.781(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 175.755(D) CA :: 46.241(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.391(D) HA2 :: 4.063(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.335(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 177.612(D) CA :: 66.240(D) CB :: 31.524(D) CG2 :: 22.731(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.977(D) HA :: 3.618(D) HB :: 1.804(D) HG21 :: 0.454(D) HG22 :: 0.454(D) HG23 :: 0.454(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.724(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q97 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> C 0.34 E 0.2 Q 0.19 M 0.13 K 0.09 I 0.01 C Shift Assignments>> C :: 176.638(D) CA :: 58.613(D) CB :: 30.618(D) CG :: 34.628(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.781(D) HA :: 4.347(D) HB2 :: 1.750(D) HG2 :: 2.217(D) HG3 :: 2.217(D) HE21 :: 7.778 HE22 :: 7.780 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 112.496(D) NE2 :: 120.180(S) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K98 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.62 K 0.23 R 0.12 A 0.01 C Shift Assignments>> C :: 177.475(D) CA :: 56.687(D) CB :: 32.081(D) CG :: 23.184(D) CD :: 27.354(D) CE :: 41.074(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.070(D) HA :: 4.500(D) HB3 :: 1.828(D) HG3 :: 1.330(D) HD3 :: 1.223(D) HE2 :: 2.211(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.057(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 175.398(D) CA :: 62.133(D) CB :: 68.594(D) CG2 :: 21.573(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.426(D) HA :: 4.161(D) HB :: 4.264(D) HG1 :: 4.075 HG21 :: 1.013(D) HG22 :: 1.013(D) HG23 :: 1.013(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 108.657(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.42 K 0.39 Q 0.09 R 0.05 I 0.01 C Shift Assignments>> C :: 175.254(D) CA :: 57.444(D) CB :: 25.378(D) CG :: 34.028(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 6.609(D) HA :: 3.920(D) HB2 :: 2.043(D) HG2 :: 2.049(D) HG3 :: 2.049(D) HE21 :: 6.579 HE22 :: 8.470(S) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.753(D) NE2 :: 112.062 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 175.259(D) CA :: 61.024(D) CB :: 68.797(D) CG2 :: 22.069(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.924(D) HA :: 4.093(D) HB :: 4.196(D) HG1 :: 4.682 HG21 :: 0.990(D) HG22 :: 0.990(D) HG23 :: 0.990(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 106.528(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.56 C 0.43 C Shift Assignments>> C :: 174.041(D) CA :: 60.702(D) CB :: 36.407(D) CG1 :: 26.488(D) CG2 :: 16.685(D) CD1 :: 13.604(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.004(D) HA :: 4.034(D) HB :: 1.289(D) HG12 :: 0.592(D) HG21 :: 0.516(D) HG22 :: 0.516(D) HG23 :: 0.516(D) HD11 :: 0.613(D) HD12 :: 0.613(D) HD13 :: 0.613(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.496(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R103 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> R 0.43 C 0.33 K 0.18 G 0.03 C Shift Assignments>> C :: 175.294(D) CA :: 55.206(D) CB :: 32.064(D) CG :: 26.531(D) CD :: 42.870(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.250(D) HA :: 4.468(D) HB3 :: 1.891(D) HG3 :: 1.265(D) HD2 :: 3.031(D) HE :: 6.979(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 126.025(D) NE :: 114.352(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.S104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.8 T 0.19 C Shift Assignments>> C :: 174.352(D) CA :: 56.523(D) CB :: 66.800(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.056(D) HA :: 4.657(D) HB3 :: 3.743(D) HG :: 4.082 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.956(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.75 A 0.19 I 0.03 C 0.01 HN Overlap>> 1.M171 1.M171 1.A75 1.A75 C Shift Assignments>> C :: 180.720(D) CA :: 55.206(D) CB :: 16.471(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.069(D) HA :: 3.785(D) HB1 :: 1.130(D) HB2 :: 1.130(D) HB3 :: 1.130(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.601(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.176(D) CA :: 61.544(D) CB :: 61.891(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.260(D) HA :: 3.845(D) HB3 :: 3.619(D) HG :: 7.089 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.054(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 L 0.21 F 0.12 R 0.12 D 0.11 Y 0.09 C 0.06 I 0.01 C Shift Assignments>> C :: 178.800(D) CA :: 56.695(D) CB :: 42.133(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.372(D) HA :: 4.313(D) HB2 :: 2.805(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.126(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 176.864(D) CA :: 65.783(D) CB :: 37.902(D) CG1 :: 28.652(D) CG2 :: 17.707(D) CD1 :: 14.567(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.181(D) HA :: 3.198(D) HB :: 1.720(D) HG12 :: 0.412(D) HG21 :: 0.858(D) HG22 :: 0.858(D) HG23 :: 0.858(D) HD11 :: 0.647(D) HD12 :: 0.647(D) HD13 :: 0.647(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.275(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R109 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.41 R 0.27 K 0.23 L 0.03 G 0.03 C Shift Assignments>> C :: 177.882(D) CA :: 59.251(D) CB :: 29.184(D) CG :: 25.982(D) CD :: 42.881(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.103(D) HA :: 2.665(S) HB3 :: 2.682(S) HG3 :: 2.529(S) HD2 :: 2.519(D) HE :: 6.841 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.208(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HA > HB3 : 1.0000) (HD2 > HB3 : 0.9951) (HD2 > HG3 : 0.9983) 1.D110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 C 0.2 F 0.19 N 0.08 E 0.08 I 0.05 D 0.05 M 0.02 L 0.02 C Shift Assignments>> C :: 177.476(D) CA :: 56.590(D) CB :: 38.074(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.641(D) HA :: 4.172(D) HB2 :: 2.792(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.592(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.81 C 0.17 C Shift Assignments>> C :: 178.812(D) CA :: 66.318(D) CB :: 30.368(D) CG2 :: 22.579(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.329(D) HA :: 3.486(D) HB :: 2.366(D) HG21 :: 0.838(D) HG22 :: 0.838(D) HG23 :: 0.838(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.744(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.38 C 0.33 F 0.27 HN Overlap>> 1.T89 1.T89 C Shift Assignments>> C :: 177.650(D) CA :: 62.021(D) CB :: 38.002(D) CD1 :: 132.360(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.449(D) HA :: 3.727(D) HB3 :: 2.437(D) HD1 :: 7.304(D) HD2 :: 7.304 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.650(D) Ave N Shift Values>> N :: 120.45(4.18) 1.I113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 181.795(D) CA :: 63.801(D) CB :: 37.554(D) CG1 :: 27.564(D) CG2 :: 16.359(D) CD1 :: 12.753(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.144(D) HA :: 4.500(D) HB :: 1.662(D) HG12 :: 0.975(D) HG21 :: 0.715(D) HG22 :: 0.715(D) HG23 :: 0.715(D) HD11 :: 0.566(D) HD12 :: 0.566(D) HD13 :: 0.566(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.570(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.21 C 0.19 Y 0.18 F 0.13 E 0.1 D 0.06 M 0.04 I 0.02 L 0.02 C Shift Assignments>> C :: 176.047(D) CA :: 55.450(D) CB :: 37.761(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.304(D) HA :: 4.360(D) HB2 :: 2.702(D) HD21 :: 7.329(D) HD22 :: 6.752(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.493(D) ND2 :: 113.503(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 M 0.14 C 0.01 HN Overlap>> 1.K70 1.K70 C Shift Assignments>> C :: 176.747(D) CA :: 51.777(D) CB :: 18.145(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.425(D) HA :: 4.311(D) HB1 :: 1.172(D) HB2 :: 1.172(D) HB3 :: 1.172(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.461(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.75 L 0.14 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 173.935(D) CA :: 45.021(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.673(D) HA2 :: 3.542(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.710(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 I 0.45 M 0.01 HN Overlap>> 1.K118 1.K118 C Shift Assignments>> C :: 174.453(D) CA :: 59.978(D) CB :: 36.792(D) CG1 :: 29.339(D) CG2 :: 18.848(D) CD1 :: 12.703(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.986(D) HA :: 4.097(D) HB :: 1.854(D) HG12 :: 1.390(D) HG21 :: 0.841(D) HG22 :: 0.841(D) HG23 :: 0.841(D) HD11 :: 0.730(D) HD12 :: 0.730(D) HD13 :: 0.730(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.998(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 C 0.38 R 0.17 HN Overlap>> 1.I117 1.I117 C Shift Assignments>> C :: 178.749(D) CA :: 56.785(D) CB :: 32.241(D) CG :: 24.905(D) CD :: 28.448(D) CE :: 41.849(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.067(D) HA :: 4.019(D) HB3 :: 1.862(D) HG3 :: 1.519(D) HD3 :: 1.617(D) HE2 :: 2.909(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.929(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 P 0.21 C 0.1 A 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.180(D) CA :: 48.022(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.108(D) HA2 :: 3.280(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.189(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 Q 0.22 K 0.17 R 0.11 E 0.03 I 0.03 C Shift Assignments>> C :: 179.031(D) CA :: 59.043(D) CB :: 27.562(D) CG :: 33.724(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.774(D) HA :: 4.089(D) HB2 :: 1.942(D) HG2 :: 2.351(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.659(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.31 Q 0.25 K 0.24 R 0.12 E 0.02 M 0.02 I 0.01 C Shift Assignments>> C :: 178.542(D) CA :: 58.082(D) CB :: 28.045(D) CG :: 33.398(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 6.988(D) HA :: 4.048(D) HB2 :: 2.087(D) HG2 :: 2.220(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.348(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Y122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 Y 0.35 F 0.26 C Shift Assignments>> C :: 176.544(D) CA :: 62.569(D) CB :: 37.726(D) CD1 :: 132.249 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.232(D) HA :: 3.523(D) HB3 :: 2.990(D) HD1 :: 6.992 HH :: 8.765 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.745(D) Ave N Shift Values>> N :: 120.52(4.2) 1.D123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.27 C 0.15 D 0.08 I 0.07 L 0.06 N 0.04 C Shift Assignments>> C :: 178.445(D) CA :: 57.224(D) CB :: 39.265(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.622(D) HA :: 4.089(D) HB2 :: 2.497(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.422(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.56 A 0.39 I 0.02 C 0.01 HN Overlap>> 1.V182 1.V182 C Shift Assignments>> C :: 180.603(D) CA :: 54.530(D) CB :: 17.406(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.596(D) HA :: 4.042(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(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.579(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.53 A 0.41 I 0.02 C 0.02 C Shift Assignments>> C :: 181.073(D) CA :: 54.776(D) CB :: 17.822(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.778(D) HA :: 3.923(D) HB1 :: 1.255(D) HB2 :: 1.255(D) HB3 :: 1.255(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.434(D) Ave N Shift Values>> N :: 123.23(3.54) 1.W126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 W 0.42 H 0.1 C Shift Assignments>> C :: 175.383(D) CA :: 61.315(D) CB :: 28.229(D) CD1 :: 128.115(D) CE3 :: 120.256(D) CH2 :: 124.050 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.107(D) HA :: 3.291(D) HB3 :: 3.033(D) HD1 :: 6.853(D) HE1 :: 9.899(D) HE3 :: 6.815(D) HH2 :: 7.067 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.903(D) NE1 :: 130.843(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.N127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.36 D 0.31 L 0.11 F 0.07 C 0.06 Y 0.06 C Shift Assignments>> C :: 174.732(D) CA :: 53.068(D) CB :: 39.984(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 6.876(D) HA :: 4.616(D) HB2 :: 2.470(D) HD21 :: 7.535(D) HD22 :: 7.152(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 110.792(D) ND2 :: 116.581(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.226(D) CA :: 58.795(D) CB :: 65.319(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.672(D) HA :: 4.300(D) HB3 :: 4.312(D) HG :: 3.923 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.765(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.37 F 0.33 C 0.28 C Shift Assignments>> C :: 178.523(D) CA :: 61.306(D) CB :: 38.232(D) CD1 :: 131.889(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.931(D) HA :: 4.110(D) HB3 :: 2.952(D) HD1 :: 7.139(D) HD2 :: 7.139 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.597(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.87 C 0.11 HN Overlap>> 1.Q2 1.Q2 C Shift Assignments>> C :: 177.971(D) CA :: 65.806(D) CB :: 31.396(D) CG2 :: 21.800(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.262(D) HA :: 3.556(D) HB :: 1.820(D) HG21 :: 0.919(D) HG22 :: 0.919(D) HG23 :: 0.919(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.019(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 C 0.41 P 0.14 C Shift Assignments>> C :: 176.899(D) CA :: 67.094(D) CB :: 30.987(D) CG2 :: 24.849(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.058(D) HA :: 3.346(D) HB :: 1.811(D) HG21 :: 0.477(D) HG22 :: 0.477(D) HG23 :: 0.477(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.394(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 K 0.4 R 0.08 C Shift Assignments>> C :: 180.212(D) CA :: 60.056(D) CB :: 31.397(D) CG :: 24.302(D) CD :: 28.683(D) CE :: 41.606(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.689(D) HA :: 3.563(D) HB3 :: 1.610(D) HG3 :: 1.247(D) HD3 :: 1.435(D) HE2 :: 2.736(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.234(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.805(D) CA :: 61.136(D) CB :: 62.079(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.138(D) HA :: 3.986(D) HB3 :: 3.607(D) HG :: 7.303 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.737(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 C 0.34 G 0.08 K 0.03 R 0.02 C Shift Assignments>> C :: 181.229(D) CA :: 57.581(D) CB :: 43.362(D) CG :: 26.303(D) CD1 :: 24.933(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.054(D) HA :: 4.011(D) HB3 :: 1.096(D) HG :: 0.770(D) HD11 :: 0.736(D) HD12 :: 0.736(D) HD13 :: 0.736(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.398(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 176.971(D) CA :: 68.830(D) CB :: 30.806(D) CG2 :: 23.064(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.492(D) HA :: 3.126(D) HB :: 1.954(D) HG21 :: 0.557(D) HG22 :: 0.557(D) HG23 :: 0.557(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.845(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.7 A 0.23 I 0.04 C 0.01 C Shift Assignments>> C :: 180.661(D) CA :: 55.210(D) CB :: 16.975(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.300(D) HA :: 3.956(D) HB1 :: 1.336(D) HB2 :: 1.336(D) HB3 :: 1.336(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.486(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 K 0.26 Q 0.24 R 0.04 E 0.04 M 0.02 I 0.01 C Shift Assignments>> C :: 179.079(D) CA :: 59.114(D) CB :: 28.923(D) CG :: 33.601(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.502(D) HA :: 3.895(D) HB2 :: 1.999(D) HG2 :: 2.160(D) HG3 :: 2.160(D) HE21 :: 7.105(D) HE22 :: 6.706(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.972(D) NE2 :: 110.695(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q138 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Suspicious PRTL>> C 0.42 E 0.26 Q 0.11 M 0.08 K 0.06 I 0.04 HN Overlap>> 1.Q35 1.Q35 C Shift Assignments>> C :: 179.781(D) CA :: 59.778(D) CB :: 30.529(D) CG :: 35.133(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.746(D) HA :: 3.344(D) HB2 :: 1.915(D) HG2 :: 1.012(S) HG3 :: 1.012(S) HE21 :: 7.060 HE22 :: 7.062 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.194(D) NE2 :: 117.606(S) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 K 0.2 Q 0.19 R 0.17 M 0.02 I 0.01 E 0.01 HN Overlap>> 1.Y184 1.Y184 C Shift Assignments>> C :: 179.055(D) CA :: 58.878(D) CB :: 27.723(D) CG :: 32.988(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.805(D) HA :: 3.837(D) HB2 :: 2.076(D) HG2 :: 2.266(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.213(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.39 R 0.16 C Shift Assignments>> C :: 177.899(D) CA :: 58.797(D) CB :: 32.131(D) CG :: 24.174(D) CD :: 28.368(D) CE :: 41.935(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.653(D) HA :: 3.943(D) HB3 :: 1.701(D) HG3 :: 1.320(D) HD3 :: 1.447(D) HE2 :: 2.877(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.037(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.34 I 0.03 C 0.02 HN Overlap>> 1.V78 1.V78 C Shift Assignments>> C :: 179.190(D) CA :: 55.195(D) CB :: 17.859(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.981(D) HA :: 4.157(D) HB1 :: 1.738(D) HB2 :: 1.738(D) HB3 :: 1.738(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.016(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.38 I 0.02 C 0.01 C Shift Assignments>> C :: 178.906(D) CA :: 54.391(D) CB :: 17.153(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.062(D) HA :: 3.337(D) HB1 :: 1.174(D) HB2 :: 1.174(D) HB3 :: 1.174(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.588(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.56 A 0.39 I 0.02 C 0.01 HN Overlap>> 1.H32 1.H32 C Shift Assignments>> C :: 182.055(D) CA :: 54.518(D) CB :: 17.376(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.429(D) HA :: 4.002(D) HB1 :: 1.350(D) HB2 :: 1.350(D) HB3 :: 1.350(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.985(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D144 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.24 C 0.15 D 0.1 N 0.07 L 0.06 I 0.05 E 0.01 C Shift Assignments>> C :: 177.641(D) CA :: 56.683(D) CB :: 39.075(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.824(D) HA :: 4.261(D) HB2 :: 2.745(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.317(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 I 0.23 M 0.1 V 0.09 C Shift Assignments>> C :: 174.159(D) CA :: 60.335(D) CB :: 30.521(D) CG2 :: 18.369(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.994(D) HA :: 4.051(D) HB :: 1.763(D) HG21 :: 0.203(D) HG22 :: 0.203(D) HG23 :: 0.203(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 109.343(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 C 0.37 Q 0.13 R 0.08 C Shift Assignments>> C :: 175.355(D) CA :: 56.059(D) CB :: 25.633(D) CG :: 33.888(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.576(D) HA :: 3.591(D) HB2 :: 2.065(D) HG2 :: 2.075(D) HG3 :: 2.075(D) HE21 :: 6.988 HE22 :: 7.572 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.751(D) NE2 :: 109.340 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L147 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 C 0.36 A 0.02 G 0.02 K 0.02 C Shift Assignments>> C :: 178.223(D) CA :: 56.309(D) CB :: 42.506(D) CG :: 26.160(D) CD1 :: 22.730(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.420(D) HA :: 3.734(D) HB3 :: 1.301(D) HG :: 1.225(D) HD11 :: 0.726(D) HD12 :: 0.726(D) HD13 :: 0.726(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.539(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.32 K 0.21 G 0.02 C Shift Assignments>> C :: 175.797(D) CA :: 55.070(D) CB :: 31.249(D) CG :: 26.263(D) CD :: 42.712(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.061(D) HA :: 4.076(D) HB3 :: 1.733(D) HG3 :: 1.545(D) HD2 :: 2.950(D) HE :: 6.980 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 124.632(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G149 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.71 L 0.16 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 170.995(D) CA :: 44.905(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.043(D) HA2 :: 4.086(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.359(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V150 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 M 0.4 I 0.06 A 0.02 V 0.01 C Shift Assignments>> C :: 172.646(D) CA :: 57.914(D) CB :: 34.619(D) CG2 :: 17.412(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.106(D) HA :: 4.248(D) HB :: 1.747(D) HG21 :: 0.695(D) HG22 :: 0.695(D) HG23 :: 0.695(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 110.282(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P151 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.96 A 0.02 C Shift Assignments>> C :: 176.148(D) CA :: 61.977(D) CB :: 34.097(D) CG :: 23.672(D) CD :: 50.306(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.711(D) HB2 :: 1.043(D) HG2 :: 1.258(D) HD2 :: 3.419(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.A152 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 C 0.17 K 0.14 P 0.12 R 0.02 A 0.01 C Shift Assignments>> C :: 174.989(D) CA :: 51.476(D) CB :: 24.706(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.116(D) HA :: 4.596(D) HB1 :: 1.497(D) HB2 :: 1.497(D) HB3 :: 1.497(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.927(D) Ave N Shift Values>> N :: 123.23(3.54) 1.M153 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 M 0.39 A 0.16 HN Overlap>> 1.E52 1.E52 C Shift Assignments>> C :: 173.282(D) CA :: 55.244(D) CB :: 36.575(D) CG :: 31.913(D) CE :: 16.680 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.333(D) HA :: 5.713(D) HB2 :: 2.038(D) HG2 :: 2.217(D) HE1 :: 2.029 HE2 :: 2.029 HE3 :: 2.029 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.172(D) Ave N Shift Values>> N :: 120.09(3.57) 1.F154 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.37 Y 0.26 C 0.17 G 0.17 C Shift Assignments>> C :: 176.435(D) CA :: 55.993(D) CB :: 43.414(D) CD1 :: 131.076(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.499(D) HA :: 5.654(D) HB3 :: 2.684(D) HD1 :: 7.084(D) HD2 :: 7.084 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.879(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V155 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 V 0.48 K 0.01 C Shift Assignments>> C :: 175.891(D) CA :: 60.728(D) CB :: 34.366(D) CG2 :: 21.983(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.462(D) HA :: 5.055(D) HB :: 1.747(D) HG21 :: 0.740(D) HG22 :: 0.740(D) HG23 :: 0.740(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.377(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N156 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.3 C 0.2 E 0.14 Y 0.11 F 0.08 M 0.06 D 0.03 K 0.01 I 0.01 L 0.01 C Shift Assignments>> C :: 174.176(D) CA :: 54.531(D) CB :: 37.205(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 10.238(D) HA :: 4.521(D) HB2 :: 2.680(D) HD21 :: 7.438(D) HD22 :: 6.652(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 127.701(D) ND2 :: 113.508(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G157 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 172.511(D) CA :: 46.238(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.231(D) HA2 :: 3.218(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.600(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K158 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.63 K 0.3 R 0.05 C Shift Assignments>> C :: 174.350(D) CA :: 57.145(D) CB :: 36.746(D) CG :: 24.559(D) CD :: 29.151(D) CE :: 41.602(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.760(D) HA :: 4.373(D) HB3 :: 0.835(S) HG3 :: 0.778(D) HD3 :: 1.262(D) HE2 :: 2.652(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 114.989(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y159 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 Y 0.25 F 0.24 G 0.1 C Shift Assignments>> C :: 174.499(D) CA :: 55.279(D) CB :: 42.619(D) CD1 :: 134.619(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.872(D) HA :: 5.689(D) HB3 :: 2.819(D) HD1 :: 6.939(D) HD2 :: 6.939 HH :: 7.030 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.952(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q160 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.31 C 0.27 K 0.19 Q 0.19 R 0.01 C Shift Assignments>> C :: 175.423(D) CA :: 53.577 CB :: 30.303(D) CG :: 32.341(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.433(D) HA :: 4.582(D) HB2 :: 1.558(D) HG2 :: 2.134(D) HG3 :: 2.134(D) HE21 :: 6.507 HE22 :: 6.786 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 125.334(D) NE2 :: 109.277 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L161 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 C 0.37 A 0.05 K 0.01 C Shift Assignments>> C :: 177.289(D) CA :: 54.135(D) CB :: 39.598(D) CG :: 27.391(D) CD1 :: 23.429(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.185(D) HA :: 3.828(D) HB3 :: 1.080(D) HG :: 1.496(D) HD11 :: 0.190(D) HD12 :: 0.190(D) HD13 :: 0.190(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 131.481(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N162 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> N 0.26 Y 0.18 F 0.15 C 0.15 D 0.12 L 0.04 E 0.03 I 0.02 M 0.01 HN Overlap>> 1.K47 1.K47 C Shift Assignments>> C :: 172.225(D) CA :: 55.204(D) CB :: 38.454(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.208(D) HA :: 5.081(D) HB2 :: 2.053(D) HD21 :: 8.088 HD22 :: 8.259 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.959(D) ND2 :: 120.115(S) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P163 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.14 C Shift Assignments>> C :: 177.521(D) CA :: 64.592(D) CB :: 31.945(D) CG :: 27.285(D) CD :: 50.492(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.623(D) HB2 :: 2.284(D) HG2 :: 2.209(D) HD2 :: 4.083(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q164 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 Q 0.26 K 0.19 R 0.09 E 0.06 I 0.02 M 0.01 C Shift Assignments>> C :: 177.085(D) CA :: 57.925(D) CB :: 27.734(D) CG :: 34.076(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.872(D) HA :: 4.048(D) HB2 :: 1.950(D) HG2 :: 2.284(D) HG3 :: 2.284(D) HE21 :: 7.406(D) HE22 :: 6.873(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.403(D) NE2 :: 113.243(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G165 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.52 L 0.23 R 0.12 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.760(D) CA :: 44.515(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.793(D) HA2 :: 4.167(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.208(D) Ave N Shift Values>> N :: 109.67(3.87) 1.M166 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.44 C 0.33 M 0.22 C Shift Assignments>> C :: 174.470(D) CA :: 54.702(D) CB :: 34.050(D) CG :: 33.975(D) CE :: 18.795(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.296(D) HA :: 4.488(D) HB2 :: 2.193(D) HG2 :: 2.331(D) HE1 :: 1.692(D) HE2 :: 1.692(D) HE3 :: 1.692(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.654(D) Ave N Shift Values>> N :: 120.09(3.57) 1.D167 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.15 C 0.11 Y 0.09 F 0.08 L 0.04 E 0.01 M 0.01 HN Overlap>> 1.Q177 1.Q177 C Shift Assignments>> C :: 175.343(D) CA :: 53.703(D) CB :: 38.575(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.683(D) HA :: 4.551(D) HB2 :: 2.584(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.312(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T168 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.11 C Shift Assignments>> C :: 175.463(D) CA :: 61.116(D) CB :: 68.637(D) CG2 :: 21.101(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.813(D) HA :: 3.915(D) HB :: 4.107(D) HG1 :: 3.775 HG21 :: 0.727(D) HG22 :: 0.727(D) HG23 :: 0.727(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.121(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S169 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.159(D) CA :: 60.719(D) CB :: 62.932(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.239(D) HA :: 4.062(D) HB3 :: 3.775(D) HG :: 4.059 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.524(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N170 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.32 L 0.1 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 175.238(D) CA :: 52.288(D) CB :: 40.157(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.132(D) HA :: 4.649(D) HB2 :: 2.632(D) HD21 :: 6.981 HD22 :: 7.615 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.762(D) ND2 :: 115.018 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M171 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 M 0.47 A 0.02 HN Overlap>> 1.A105 1.A75 1.A105 1.A75 C Shift Assignments>> C :: 177.500(D) CA :: 57.599(D) CB :: 32.224(D) CG :: 32.204(D) CE :: 17.527 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 9.015(D) HA :: 4.408(D) HB2 :: 1.983(D) HG2 :: 2.338(D) HE1 :: 1.666 HE2 :: 1.666 HE3 :: 1.666 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 123.581(D) Ave N Shift Values>> N :: 120.09(3.57) 1.D172 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 F 0.22 C 0.19 I 0.07 N 0.06 E 0.05 D 0.05 L 0.02 M 0.01 C Shift Assignments>> C :: 178.632(D) CA :: 57.002(D) CB :: 38.332(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.152(D) HA :: 4.352(D) HB2 :: 2.771(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.544(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V173 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 177.662(D) CA :: 65.721(D) CB :: 31.670(D) CG2 :: 21.444(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.654(D) HA :: 3.608(D) HB :: 1.925(D) HG21 :: 0.812(D) HG22 :: 0.812(D) HG23 :: 0.812(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.768(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F174 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 F 0.35 C 0.23 C Shift Assignments>> C :: 176.428(D) CA :: 61.456(D) CB :: 39.129(D) CD1 :: 132.302(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.234(D) HA :: 4.207(D) HB3 :: 3.062(D) HD1 :: 6.976(D) HD2 :: 6.976 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.019(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V175 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 177.636(D) CA :: 66.935(D) CB :: 31.333(D) CG2 :: 23.005(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.931(D) HA :: 2.924(D) HB :: 1.918(D) HG21 :: 0.977(D) HG22 :: 0.977(D) HG23 :: 0.977(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 116.903(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q176 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 K 0.23 Q 0.21 R 0.16 M 0.02 E 0.01 C Shift Assignments>> C :: 178.133(D) CA :: 58.390(D) CB :: 27.867(D) CG :: 33.004(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.170(D) HA :: 3.842(D) HB2 :: 1.986(D) HG2 :: 2.270(D) HG3 :: 2.270(D) HE21 :: 7.523(D) HE22 :: 6.649(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.144(D) NE2 :: 114.093(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q177 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 Q 0.22 K 0.19 R 0.06 E 0.06 I 0.05 HN Overlap>> 1.D167 1.D167 C Shift Assignments>> C :: 179.728(D) CA :: 59.269(D) CB :: 27.969(D) CG :: 34.107(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.709(D) HA :: 3.973(D) HB2 :: 2.129(D) HG2 :: 2.190(D) HG3 :: 2.190(D) HE21 :: 7.365(D) HE22 :: 6.895(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.202(D) NE2 :: 111.121(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y178 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.42 C 0.36 F 0.2 C Shift Assignments>> C :: 178.404(D) CA :: 61.739(D) CB :: 37.751(D) CD1 :: 132.860(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.866(D) HA :: 3.457(D) HB3 :: 2.638(D) HD1 :: 6.424(D) HD2 :: 6.424 HH :: 9.898 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 126.521(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A179 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.23 I 0.06 C 0.02 HN Overlap>> 1.D71 1.D71 C Shift Assignments>> C :: 179.518(D) CA :: 55.635(D) CB :: 17.515(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.082(D) HA :: 3.850(D) HB1 :: 1.164(D) HB2 :: 1.164(D) HB3 :: 1.164(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.198(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D180 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.22 C 0.18 N 0.08 D 0.06 I 0.06 E 0.04 L 0.03 M 0.01 C Shift Assignments>> C :: 178.693(D) CA :: 56.648(D) CB :: 38.431(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.745(D) HA :: 4.261(D) HB2 :: 2.836(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.400(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T181 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.123(D) CA :: 67.368(D) CB :: 67.422(D) CG2 :: 21.161(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.217(D) HA :: 3.974(D) HB :: 3.376(D) HG1 :: 3.975 HG21 :: 0.732(D) HG22 :: 0.732(D) HG23 :: 0.732(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.881(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V182 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.83 C 0.16 HN Overlap>> 1.A124 1.A124 C Shift Assignments>> C :: 177.501(D) CA :: 67.732(D) CB :: 30.337(D) CG2 :: 23.185(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.703(D) HA :: 3.059(D) HB :: 2.014(D) HG21 :: 0.827(D) HG22 :: 0.827(D) HG23 :: 0.827(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.613(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K183 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.39 R 0.11 C Shift Assignments>> C :: 178.257(D) CA :: 60.430(D) CB :: 31.485(D) CG :: 24.355(D) CD :: 28.670 CE :: 41.918 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.683(D) HA :: 3.481(D) HB3 :: 1.757(D) HG3 :: 1.202(D) HD3 :: 1.555(D) HE2 :: 2.835 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.694(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y184 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.44 C 0.43 F 0.12 HN Overlap>> 1.E139 1.E139 C Shift Assignments>> C :: 177.738(D) CA :: 60.623(D) CB :: 37.656(D) CD1 :: 133.604(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.772(D) HA :: 3.815(D) HB3 :: 2.355(D) HD1 :: 6.472(D) HD2 :: 6.472 HH :: 6.586 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.302(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L185 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 C 0.34 K 0.02 R 0.01 C Shift Assignments>> C :: 179.034(D) CA :: 56.461(D) CB :: 41.861(D) CG :: 25.519(D) CD1 :: 25.519(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.001(D) HA :: 3.060(D) HB3 :: 0.639(D) HG :: 1.268(D) HD11 :: 0.096(D) HD12 :: 0.096(D) HD13 :: 0.096(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.437(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S186 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.237(D) CA :: 62.114(D) CB :: 61.866(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.304(D) HA :: 3.597(D) HB3 :: 3.685(D) HG :: 3.830 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.866(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E187 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.29 Q 0.26 C 0.22 R 0.13 M 0.06 E 0.01 C Shift Assignments>> C :: 175.584(D) CA :: 55.212(D) CB :: 28.511(D) CG :: 32.919(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 6.833(D) HA :: 4.196(D) HB2 :: 1.700(D) HG2 :: 2.189(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.790(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K188 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.43 R 0.11 C Shift Assignments>> C :: 175.752(D) CA :: 56.621(D) CB :: 32.246(D) CG :: 23.583(D) CD :: 28.576(D) CE :: 41.500(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.098(D) HA :: 3.879(D) HB3 :: 1.508(D) HG3 :: 0.972(D) HD3 :: 0.906(D) HE2 :: 2.545(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.305(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K189 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 C 0.41 R 0.14 C Shift Assignments>> C :: 181.355(D) CA :: 57.381(D) CB :: 32.689(D) CG :: 24.392(D) CD :: 28.342(D) CE :: 41.798(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.948(D) HA :: 4.005(D) HB3 :: 1.687(D) HG3 :: 1.249(D) HD3 :: 1.505(D) HE2 :: 2.832(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 129.360(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 1 #Clerical: 168 #Suspicious: 15 #Anomalous: 5 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 188 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 187 #Suspicious: 2 C Shift Results: #Consistent: 31 #Duplicate: 731 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 98 #Duplicate: 887 #Unknown: 0 #Suspicious: 25 #Anomalous: 2 N Shift Results: #Consistent: 8 #Duplicate: 193 #Unknown: 0 #Suspicious: 4 #Anomalous: 4 Error Summary: 1.A1 C = 173.087(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.8925e-02 1.A1 CA = 51.519(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.1297e-01 1.A1 CB = 18.890(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.4772e-01 1.A1 HA = 3.825(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.2284e-01 1.A1 HB1 = 1.188(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A1 HB2 = 1.188(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A1 HB3 = 1.188(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A1 N = 120.367(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.1866e-01 1.Q2 C = 174.662(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.9804e-01 1.Q2 CA = 55.791(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.1584e-01 1.Q2 CB = 29.250(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.7370e-01 1.Q2 CG = 33.050(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.2241e-01 1.Q2 H = 8.263(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.4190e-01 1.Q2 HA = 3.920(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.2635e-01 1.Q2 HB2 = 1.563(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.1415e-02 1.Q2 HG2 = 1.799(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.3653e-02 1.Q2 HG3 = 1.799(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.0436e-02 1.Q2 N = 120.015(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.7230e-01 1.Y3 C = 175.540(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.4391e-01 1.Y3 CA = 57.034(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.6236e-01 1.Y3 CB = 39.548(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.1594e-01 1.Y3 CD1 = 132.900(D), Expected = 132.77, Std = 1.1700, ChiSquare = 9.1153e-01 1.Y3 H = 7.645(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.5514e-01 1.Y3 HA = 4.346(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.1205e-01 1.Y3 HB3 = 2.412(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.7245e-01 1.Y3 HD1 = 6.218(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.7628e-02 1.Y3 N = 120.897(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2848e-01 1.E4 C = 174.409(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0693e-01 1.E4 CA = 54.617(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9591e-01 1.E4 CB = 31.730(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.1731e-01 1.E4 CG = 32.965(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.2210e-03 1.E4 H = 8.826(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0053e-01 1.E4 HA = 4.532(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.9158e-01 1.E4 HB2 = 1.657(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3886e-02 1.E4 HG2 = 2.156(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.8723e-01 1.E4 N = 122.613(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.7662e-01 1.D5 C = 176.585(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.1581e-01 1.D5 CA = 54.825(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4698e-01 1.D5 CB = 39.459(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.8040e-01 1.D5 H = 8.508(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.3282e-01 1.D5 HA = 3.201(S), Expected = 4.59, Std = 0.3200, ChiSquare = 1.4208e-05 1.D5 HB2 = 2.558(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.3323e-01 1.D5 N = 125.516(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.0744e-01 1.G6 C = 173.270(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.4961e-01 1.G6 CA = 44.794(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.7820e-01 1.G6 H = 8.873(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0350e-01 1.G6 HA2 = 3.340(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.8624e-02 1.G6 N = 116.720(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8500e-02 1.K7 C = 175.351(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.1925e-01 1.K7 CA = 56.737(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.2287e-01 1.K7 CB = 31.414(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.3950e-01 1.K7 CG = 24.501(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.3066e-01 1.K7 CD = 28.330(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.5967e-01 1.K7 CE = 41.892(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.9805e-01 1.K7 H = 7.973(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.1760e-01 1.K7 HA = 4.457(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7084e-01 1.K7 HB3 = 1.809(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.9829e-01 1.K7 HG3 = 1.213(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.2464e-01 1.K7 HD3 = 1.487(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.0751e-01 1.K7 HE2 = 2.791(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.9717e-01 1.K7 N = 122.029(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.9511e-01 1.Q8 C = 174.059(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4835e-01 1.Q8 CA = 59.364(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.9169e-01 1.Q8 CB = 26.833(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.9530e-01 1.Q8 CG = 33.674(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.3824e-01 1.Q8 H = 8.398(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.6288e-01 1.Q8 HA = 4.008(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.5154e-01 1.Q8 HB2 = 2.038(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.6172e-01 1.Q8 HG2 = 2.634(D), Expected = 2.32, Std = 0.2700, ChiSquare = 2.4484e-01 1.Q8 HG3 = 2.634(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.3554e-01 1.Q8 N = 115.913(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.6928e-01 1.Y9 C = 172.234(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.1162e-01 1.Y9 CA = 55.244(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.5023e-01 1.Y9 CB = 40.789(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.9645e-01 1.Y9 H = 7.418(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.1660e-01 1.Y9 HA = 5.081(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.2061e-01 1.Y9 HB3 = 2.605(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.4680e-01 1.Y9 N = 111.821(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.8341e-02 1.T10 C = 174.403(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3795e-01 1.T10 CA = 60.228(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.4183e-01 1.T10 CB = 71.362(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.1672e-01 1.T10 CG2 = 21.438(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1963e-01 1.T10 H = 9.423(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.6383e-02 1.T10 HA = 4.733(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.6953e-01 1.T10 HB = 4.190(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.5167e-01 1.T10 HG21 = 0.903(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0281e-01 1.T10 HG22 = 0.903(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0281e-01 1.T10 HG23 = 0.903(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0281e-01 1.T10 N = 112.359(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.1930e-01 1.T11 C = 175.084(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.5725e-01 1.T11 CA = 62.503(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.1299e-01 1.T11 CB = 69.816(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.5792e-01 1.T11 CG2 = 20.943(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.8448e-01 1.T11 H = 8.776(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.8730e-01 1.T11 HA = 4.956(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.0145e-01 1.T11 HB = 4.019(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.4726e-01 1.T11 HG21 = 1.173(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.8591e-01 1.T11 HG22 = 1.173(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.8591e-01 1.T11 HG23 = 1.173(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.8591e-01 1.T11 N = 120.109(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.2357e-01 1.L12 C = 177.309(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7201e-01 1.L12 CA = 55.679(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7790e-01 1.L12 CB = 41.320(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9847e-01 1.L12 CG = 27.906(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.0601e-01 1.L12 CD1 = 23.941(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.2418e-01 1.L12 H = 8.639(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2920e-01 1.L12 HA = 4.089(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.2308e-01 1.L12 HB3 = 1.276(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.9791e-01 1.L12 HG = 1.525(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.6375e-01 1.L12 HD11 = 0.710(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L12 HD12 = 0.710(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L12 HD13 = 0.710(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L12 N = 129.164(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.1093e-02 1.E13 C = 176.380(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.0160e-01 1.E13 CA = 58.181(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8037e-01 1.E13 CB = 27.922(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.2477e-01 1.E13 CG = 33.479(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.7041e-02 1.E13 H = 8.529(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.3590e-01 1.E13 HA = 3.902(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.9600e-01 1.E13 HB2 = 1.938(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.9618e-01 1.E13 HG2 = 2.347(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.1387e-01 1.E13 N = 122.719(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5600e-01 1.K14 C = 172.487(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.7848e-02 1.K14 CB = 32.586(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.0876e-01 1.K14 CG = 23.861(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.6250e-01 1.K14 H = 7.704(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.1794e-01 1.K14 HA = 4.646(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.9280e-01 1.K14 HB3 = 1.609(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.2754e-01 1.K14 HG3 = 1.195(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.7987e-01 1.K14 HD3 = 1.670(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.5035e-01 1.K14 HE2 = 3.469(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.8589e-03 1.K14 N = 118.154(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.4239e-01 1.P15 C = 176.245(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.3805e-01 1.P15 CA = 62.522(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.9502e-01 1.P15 CB = 32.217(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.5579e-01 1.P15 CG = 26.644(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.2940e-01 1.P15 CD = 50.356(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.7099e-01 1.P15 HA = 4.370(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.2757e-01 1.P15 HB2 = 1.628(D), Expected = 2.08, Std = 0.3500, ChiSquare = 1.9655e-01 1.P15 HG2 = 1.811(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.0107e-01 1.P15 HD2 = 3.472(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.1105e-01 1.V16 C = 175.908(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7952e-01 1.V16 CA = 61.499(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.2896e-01 1.V16 CB = 32.259(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.9245e-01 1.V16 CG2 = 20.706(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.2249e-01 1.V16 H = 8.922(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.4554e-01 1.V16 HA = 3.852(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.6006e-01 1.V16 HB = 1.700(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.8157e-01 1.V16 HG21 = 0.592(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5757e-01 1.V16 HG22 = 0.592(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5757e-01 1.V16 HG23 = 0.592(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5757e-01 1.V16 N = 123.499(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.0334e-01 1.A17 C = 178.869(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9608e-01 1.A17 CA = 52.472(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.3583e-01 1.A17 CB = 18.273(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.8714e-01 1.A17 H = 8.459(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6598e-01 1.A17 HA = 4.126(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.6071e-01 1.A17 HB1 = 1.184(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A17 HB2 = 1.184(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A17 HB3 = 1.184(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A17 N = 132.227(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1037e-02 1.G18 C = 174.212(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.5565e-01 1.G18 CA = 45.553(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7959e-01 1.G18 H = 8.672(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.9878e-01 1.G18 HA2 = 3.613(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.3461e-01 1.G18 N = 110.783(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.7366e-01 1.A19 C = 175.160(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.2579e-01 1.A19 CA = 50.359(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.6016e-01 1.A19 CB = 16.703(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.0743e-01 1.A19 H = 7.354(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5854e-01 1.A19 HA = 4.333(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.6823e-01 1.A19 HB1 = 0.961(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3461e-01 1.A19 HB2 = 0.961(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3461e-01 1.A19 HB3 = 0.961(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3461e-01 1.A19 N = 122.705(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8210e-01 1.P20 C = 175.620(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.5425e-01 1.P20 CA = 62.414(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.4675e-01 1.P20 CB = 31.273(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.2485e-01 1.P20 CG = 27.167(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.9780e-01 1.P20 CD = 49.788(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.9101e-01 1.P20 HA = 4.245(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.3857e-01 1.P20 HB2 = 1.270(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.0652e-02 1.P20 HG2 = 1.491(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.5674e-01 1.P20 HD2 = 3.050(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.6476e-02 1.Q21 C = 176.626(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.7127e-01 1.Q21 CA = 60.170(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.2522e-02 1.Q21 CB = 29.281(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.6012e-01 1.Q21 CG = 34.246(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.6150e-01 1.Q21 H = 8.364(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.0718e-01 1.Q21 HA = 3.923(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.3032e-01 1.Q21 HB2 = 2.141(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.1586e-01 1.Q21 HG2 = 2.371(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.5018e-01 1.Q21 HG3 = 2.371(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.8001e-01 1.Q21 HE21 = 7.730(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.7620e-01 1.Q21 HE22 = 6.926(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.3083e-01 1.Q21 N = 122.124(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.3489e-01 1.Q21 NE2 = 113.881(D), Expected = 111.87, Std = 1.7200, ChiSquare = 2.4233e-01 1.V22 C = 172.957(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.6104e-01 1.V22 CA = 62.556(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.8159e-01 1.V22 CB = 33.257(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.6844e-01 1.V22 CG2 = 20.676(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.0814e-01 1.V22 H = 7.540(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.6297e-01 1.V22 HA = 4.372(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.5368e-01 1.V22 HB = 1.920(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5127e-01 1.V22 HG21 = 0.579(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2995e-01 1.V22 HG22 = 0.579(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2995e-01 1.V22 HG23 = 0.579(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2995e-01 1.V22 N = 116.242(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.8065e-01 1.L23 C = 173.522(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.9857e-02 1.L23 CA = 52.768(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8058e-01 1.L23 CB = 45.762(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6333e-02 1.L23 CG = 26.311(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.6984e-01 1.L23 CD1 = 21.371(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.5179e-02 1.L23 H = 8.797(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8304e-01 1.L23 HA = 4.902(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.1561e-01 1.L23 HB3 = 1.670(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.7692e-01 1.L23 HG = 0.594(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.5073e-03 1.L23 HD11 = -0.441(S), Expected = 0.75, Std = 0.2800, ChiSquare = 2.1039e-05 1.L23 HD12 = -0.441(S), Expected = 0.75, Std = 0.2800, ChiSquare = 2.1039e-05 1.L23 HD13 = -0.441(S), Expected = 0.75, Std = 0.2800, ChiSquare = 2.1039e-05 1.L23 N = 129.329(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5476e-02 1.E24 C = 174.604(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.4521e-01 1.E24 CA = 52.964(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7141e-02 1.E24 CB = 32.213(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.0026e-01 1.E24 H = 8.971(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.7728e-01 1.E24 HA = 5.563(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.3627e-03 1.E24 HB2 = 1.973(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.2291e-01 1.E24 HG2 = 1.985(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.7474e-01 1.E24 N = 128.497(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.4504e-02 1.F25 C = 175.092(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.6908e-01 1.F25 CA = 56.347(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.0011e-01 1.F25 CB = 43.501(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.2976e-02 1.F25 CD1 = 132.559(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.0673e-01 1.F25 H = 8.991(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.8082e-01 1.F25 HA = 5.853(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.1904e-02 1.F25 HB3 = 2.638(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.6539e-01 1.F25 HD1 = 7.057(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.9228e-01 1.F25 N = 123.324(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.9173e-01 1.F26 C = 170.413(D), Expected = 175.42, Std = 1.9900, ChiSquare = 1.1867e-02 1.F26 CA = 55.089(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.4450e-01 1.F26 CB = 42.639(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.0499e-01 1.F26 CD1 = 131.139(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.0861e-01 1.F26 H = 8.716(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.2099e-01 1.F26 HA = 4.836(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.1780e-01 1.F26 HB3 = 2.938(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.8404e-01 1.F26 HD1 = 6.354(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.2761e-02 1.F26 N = 118.726(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.8002e-01 1.S27 C = 177.304(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1865e-01 1.S27 CA = 54.869(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.2831e-02 1.S27 H = 7.415(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.4262e-01 1.S27 N = 111.413(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.6677e-01 1.F28 Typing: Suspicious 1.F28 C = 176.439(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.0861e-01 1.F28 CA = 62.405(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.2398e-02 1.F28 CB = 38.608(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.0846e-01 1.F28 CD1 = 136.377(S), Expected = 131.58, Std = 1.1800, ChiSquare = 4.7980e-05 1.F28 H = 11.299(S), Expected = 8.36, Std = 0.7200, ChiSquare = 4.4660e-05 1.F28 HA = 4.101(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.5337e-01 1.F28 HB3 = 2.658(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.9650e-01 1.F28 HD1 = 8.349(A), Expected = 7.06, Std = 0.3100, ChiSquare = 3.2096e-05 1.F28 HD2 = 8.349(A), Expected = 7.06, Std = 0.3100, ChiSquare = 3.2096e-05 1.F28 N = 130.019(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.2066e-02 1.F29 C = 175.693(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.9088e-01 1.F29 CA = 59.420(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.0209e-01 1.F29 CB = 40.853(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.7967e-01 1.F29 CD1 = 132.535(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.1833e-01 1.F29 H = 8.511(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.3388e-01 1.F29 HA = 4.099(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.5155e-01 1.F29 HB3 = 3.024(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.1421e-01 1.F29 HD1 = 7.057(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.9228e-01 1.F29 N = 115.685(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.5431e-01 1.C30 C = 176.674(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.0493e-01 1.C30 CB = 30.783(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.7639e-01 1.C30 H = 7.067(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.8311e-02 1.C30 HB3 = 2.906(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.7225e-01 1.C30 N = 122.095(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.7824e-01 1.H32 CA = 55.539(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.7107e-01 1.H32 H = 7.527(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.9439e-01 1.H32 HA = 3.888(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.3138e-02 1.H32 N = 120.938(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.5504e-01 1.H32 ND1 = 122.153(A), Expected = 195.02, Std = 18.5100, ChiSquare = 8.2634e-05 1.C33 C = 175.904(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.4489e-01 1.C33 CB = 28.853(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.4507e-01 1.C33 H = 9.873(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.6868e-02 1.C33 HA = 4.079(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.9080e-01 1.C33 HB3 = 3.976(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.8232e-02 1.C33 N = 127.968(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.2840e-02 1.Y34 C = 177.313(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.3640e-01 1.Y34 CA = 62.078(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.1574e-01 1.Y34 CB = 37.276(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.4400e-01 1.Y34 CD1 = 132.733(D), Expected = 132.77, Std = 1.1700, ChiSquare = 9.7477e-01 1.Y34 H = 8.086(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.4855e-01 1.Y34 HA = 2.714(S), Expected = 4.63, Std = 0.5600, ChiSquare = 6.2293e-04 1.Y34 HB3 = 3.106(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.9521e-01 1.Y34 HD1 = 6.579(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.4200e-01 1.Y34 N = 122.086(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.0925e-01 1.Y34 SRO Rule Break>> HA > HB3 : 0.996503496503496 1.Q35 C = 178.024(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.7942e-01 1.Q35 CA = 58.737(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.1124e-01 1.Q35 CB = 27.916(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.8393e-01 1.Q35 CG = 32.698(D), Expected = 33.76, Std = 1.1100, ChiSquare = 3.3869e-01 1.Q35 H = 7.743(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.1882e-01 1.Q35 HA = 3.629(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.4517e-01 1.Q35 HB2 = 2.174(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.1989e-01 1.Q35 HG2 = 2.327(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.7932e-01 1.Q35 HG3 = 2.327(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.9848e-01 1.Q35 HE21 = 7.484(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.8767e-01 1.Q35 HE22 = 6.864(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.2293e-01 1.Q35 N = 119.172(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.4192e-01 1.Q35 NE2 = 112.408(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.5444e-01 1.F36 C = 175.633(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.1476e-01 1.F36 CA = 61.667(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6280e-01 1.F36 CB = 40.545(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.9059e-01 1.F36 CD1 = 132.221(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.8698e-01 1.F36 H = 8.274(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.0492e-01 1.F36 HA = 3.751(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.2305e-01 1.F36 HB3 = 3.088(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.9284e-01 1.F36 HD1 = 6.993(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.2889e-01 1.F36 N = 121.561(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.9040e-01 1.E37 C = 177.234(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.5192e-01 1.E37 CA = 57.938(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.6746e-01 1.E37 CB = 31.313(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.4872e-01 1.E37 CG = 35.240(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.6472e-01 1.E37 H = 7.977(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4964e-01 1.E37 HA = 4.045(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.1707e-01 1.E37 HB2 = 1.466(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3373e-03 1.E37 HG2 = 2.067(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.3371e-01 1.E37 N = 114.031(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.6423e-02 1.E38 C = 175.509(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.8521e-01 1.E38 CA = 54.931(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5301e-01 1.E38 CB = 28.004(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.4350e-01 1.E38 CG = 32.296(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.3504e-03 1.E38 H = 7.812(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7996e-01 1.E38 HA = 3.769(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.4073e-01 1.E38 HB2 = 0.543(S), Expected = 2.02, Std = 0.2100, ChiSquare = 2.0166e-12 1.E38 HG2 = 1.174(S), Expected = 2.27, Std = 0.2100, ChiSquare = 1.7985e-07 1.E38 N = 111.560(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.8494e-03 1.V39 C = 176.653(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.8666e-01 1.V39 CA = 64.052(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.8496e-01 1.V39 CG2 = 20.198(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.9602e-01 1.V39 H = 6.675(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.5933e-02 1.V39 HA = 3.848(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.5542e-01 1.V39 HB = 1.976(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.9003e-01 1.V39 HG21 = 0.673(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.5014e-01 1.V39 HG22 = 0.673(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.5014e-01 1.V39 HG23 = 0.673(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.5014e-01 1.V39 N = 117.490(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.2142e-01 1.L40 C = 176.897(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.6254e-01 1.L40 CA = 55.085(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.0168e-01 1.L40 CB = 41.935(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4190e-01 1.L40 CG = 26.677(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.2540e-01 1.L40 CD1 = 25.198(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.6370e-01 1.L40 H = 8.152(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0448e-01 1.L40 HA = 3.950(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.3115e-01 1.L40 HB3 = 1.120(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6652e-01 1.L40 HG = 1.349(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.2564e-01 1.L40 HD11 = 0.705(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L40 HD12 = 0.705(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L40 HD13 = 0.705(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7232e-01 1.L40 N = 115.930(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.2838e-01 1.H41 C = 176.978(D), Expected = 175.25, Std = 1.9700, ChiSquare = 3.8040e-01 1.H41 CA = 55.406(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.2963e-01 1.H41 CB = 25.404(D), Expected = 30.24, Std = 2.0700, ChiSquare = 1.9479e-02 1.H41 CD2 = 120.563(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.8297e-01 1.H41 H = 6.061(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.3534e-03 1.H41 HA = 4.252(D), Expected = 4.61, Std = 0.4300, ChiSquare = 4.0509e-01 1.H41 HB3 = 3.072(D), Expected = 3.04, Std = 0.3800, ChiSquare = 9.3289e-01 1.H41 HD2 = 6.787(D), Expected = 7.00, Std = 0.4300, ChiSquare = 6.2035e-01 1.H41 N = 110.009(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.5510e-02 1.H41 ND1 = 122.269(A), Expected = 195.02, Std = 18.5100, ChiSquare = 8.4818e-05 1.I42 C = 178.146(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.3176e-01 1.I42 CA = 65.462(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5063e-01 1.I42 CB = 34.574(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.4652e-02 1.I42 CG1 = 28.059(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.3543e-01 1.I42 CG2 = 17.371(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.0693e-01 1.I42 CD1 = 10.910(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.3130e-01 1.I42 H = 8.420(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.3688e-01 1.I42 HA = 3.023(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.8822e-02 1.I42 HB = 0.065(S), Expected = 1.78, Std = 0.2900, ChiSquare = 3.3432e-09 1.I42 HG12 = 0.450(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.7987e-02 1.I42 HG21 = -0.432(S), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5133e-06 1.I42 HG22 = -0.432(S), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5133e-06 1.I42 HG23 = -0.432(S), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5133e-06 1.I42 HD11 = -0.062(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0509e-02 1.I42 HD12 = -0.062(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0509e-02 1.I42 HD13 = -0.062(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0509e-02 1.I42 N = 119.511(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4884e-01 1.S43 C = 176.396(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.0181e-01 1.S43 CA = 62.102(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.0230e-01 1.S43 CB = 62.053(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.3784e-01 1.S43 H = 7.078(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.1621e-02 1.S43 HA = 4.037(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.6808e-01 1.S43 HB3 = 3.638(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.3235e-01 1.S43 N = 112.507(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.8378e-01 1.D44 C = 178.381(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.5763e-01 1.D44 CA = 57.332(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.9309e-01 1.D44 CB = 40.172(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.6208e-01 1.D44 H = 7.855(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.3276e-01 1.D44 HA = 4.231(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.6192e-01 1.D44 HB2 = 2.469(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.3435e-01 1.D44 N = 122.307(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.6772e-01 1.N45 C = 177.372(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.4027e-01 1.N45 CA = 57.389(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.0625e-02 1.N45 CB = 39.303(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.1681e-01 1.N45 H = 7.686(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.9923e-01 1.N45 HA = 4.145(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.4475e-01 1.N45 HB2 = 2.522(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.5287e-01 1.N45 HD21 = 7.385(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.4187e-01 1.N45 HD22 = 7.035(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.3032e-01 1.N45 N = 118.722(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.5884e-01 1.N45 ND2 = 116.265(D), Expected = 112.75, Std = 2.2300, ChiSquare = 1.1497e-01 1.V46 C = 178.007(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.0900e-01 1.V46 CA = 66.805(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3136e-01 1.V46 CB = 31.014(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3773e-01 1.V46 CG2 = 23.064(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.4751e-01 1.V46 H = 8.512(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4038e-01 1.V46 HA = 3.319(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.3317e-01 1.V46 HB = 2.132(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.3479e-01 1.V46 HG21 = 0.843(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.7795e-01 1.V46 HG22 = 0.843(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.7795e-01 1.V46 HG23 = 0.843(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.7795e-01 1.V46 N = 120.366(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.6463e-01 1.K47 C = 178.760(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.8914e-01 1.K47 CA = 60.164(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4404e-01 1.K47 CB = 32.077(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.8874e-01 1.K47 CG = 25.087(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.6160e-01 1.K47 CD = 29.266(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.7692e-01 1.K47 CE = 41.744(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.5868e-01 1.K47 H = 8.170(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7341e-01 1.K47 HA = 3.658(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.6425e-01 1.K47 HB3 = 1.822(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.6135e-01 1.K47 HG3 = 1.488(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.2211e-01 1.K47 HD3 = 1.555(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.3793e-01 1.K47 HE2 = 2.885(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.5385e-01 1.K47 N = 118.966(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.8041e-01 1.K48 C = 177.316(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.3536e-01 1.K48 CA = 58.374(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1746e-01 1.K48 CB = 32.411(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3139e-01 1.K48 CG = 24.699(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.6578e-01 1.K48 CD = 28.692(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0402e-01 1.K48 CE = 41.668(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.8660e-01 1.K48 H = 7.234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.1109e-01 1.K48 HA = 3.980(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.0984e-01 1.K48 HB3 = 1.762(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.3506e-01 1.K48 HG3 = 1.447(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.2902e-01 1.K48 HD3 = 1.511(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.8581e-01 1.K48 HE2 = 2.765(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.1462e-01 1.K48 N = 115.881(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.7035e-01 1.K49 C = 176.070(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.7564e-01 1.K49 CA = 55.201(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.2661e-01 1.K49 CB = 33.749(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9005e-01 1.K49 CG = 25.061(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7972e-01 1.K49 CD = 28.350(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7220e-01 1.K49 CE = 41.997(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.9618e-01 1.K49 H = 7.234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.1109e-01 1.K49 HA = 4.258(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.7824e-01 1.K49 HB3 = 1.813(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.8688e-01 1.K49 HG3 = 1.341(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.7436e-01 1.K49 HD3 = 1.501(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.5271e-01 1.K49 HE2 = 2.823(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.0968e-01 1.K49 N = 116.803(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5994e-01 1.L50 C = 175.047(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2644e-01 1.L50 CA = 53.378(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9253e-01 1.L50 CB = 40.469(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.2745e-01 1.L50 CG = 24.985(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.0272e-01 1.L50 CD1 = 25.034(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.4345e-01 1.L50 H = 7.031(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5094e-02 1.L50 HA = 4.148(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1440e-01 1.L50 HB3 = 1.143(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9500e-01 1.L50 HG = 1.959(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.7364e-01 1.L50 HD11 = 0.599(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.8969e-01 1.L50 HD12 = 0.599(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.8969e-01 1.L50 HD13 = 0.599(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.8969e-01 1.L50 N = 120.622(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.5091e-01 1.P51 C = 175.918(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.8164e-01 1.P51 CA = 62.086(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.1312e-01 1.P51 CB = 31.633(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.5409e-01 1.P51 CG = 27.240(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.4880e-01 1.P51 CD = 50.352(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.7421e-01 1.P51 HA = 4.308(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.8041e-01 1.P51 HB2 = 1.679(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.5191e-01 1.P51 HG2 = 1.839(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.6910e-01 1.P51 HD2 = 3.139(D), Expected = 3.65, Std = 0.3500, ChiSquare = 1.4429e-01 1.E52 C = 177.370(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.9763e-01 1.E52 CA = 57.670(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.6701e-01 1.E52 CB = 27.665(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.7277e-01 1.E52 CG = 33.031(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.6705e-03 1.E52 H = 8.316(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.8107e-01 1.E52 HA = 3.910(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.0695e-01 1.E52 HB2 = 1.902(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.7418e-01 1.E52 HG2 = 2.310(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.4894e-01 1.E52 N = 121.109(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.9961e-01 1.G53 C = 173.859(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9533e-01 1.G53 CA = 44.876(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.2354e-01 1.G53 H = 8.652(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.2033e-01 1.G53 HA2 = 3.550(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.5632e-01 1.G53 N = 112.351(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.8846e-01 1.V54 C = 174.428(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.3042e-01 1.V54 CA = 62.336(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5706e-01 1.V54 CB = 31.313(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.2858e-01 1.V54 CG2 = 21.125(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.3104e-01 1.V54 H = 7.536(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.6043e-01 1.V54 HA = 3.971(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.0574e-01 1.V54 HB = 1.871(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.3339e-01 1.V54 HG21 = 0.635(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.V54 HG22 = 0.635(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.V54 HG23 = 0.635(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5567e-01 1.V54 N = 122.503(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.6401e-01 1.K55 C = 175.377(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2771e-01 1.K55 CA = 54.613(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8811e-01 1.K55 CB = 34.387(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.6962e-01 1.K55 CG = 24.090(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.7897e-01 1.K55 CD = 28.405(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.0733e-01 1.K55 CE = 41.826(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.3779e-01 1.K55 H = 8.044(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0775e-01 1.K55 HA = 4.419(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3488e-01 1.K55 HB3 = 1.643(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.1940e-01 1.K55 HG3 = 1.245(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.0766e-01 1.K55 HD3 = 1.502(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.5599e-01 1.K55 HE2 = 2.836(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.5841e-01 1.K55 N = 126.982(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.1561e-01 1.M56 C = 175.069(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.9502e-01 1.M56 CA = 54.288(D), Expected = 56.11, Std = 2.2300, ChiSquare = 4.1391e-01 1.M56 CB = 34.585(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.7643e-01 1.M56 CG = 31.774(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.4906e-01 1.M56 H = 8.742(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.2178e-01 1.M56 HA = 4.873(D), Expected = 4.41, Std = 0.4800, ChiSquare = 3.3475e-01 1.M56 HB2 = 1.550(D), Expected = 2.03, Std = 0.3400, ChiSquare = 1.5802e-01 1.M56 HG2 = 2.192(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.1477e-01 1.M56 N = 122.463(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.0624e-01 1.T57 C = 171.719(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.0897e-01 1.T57 CA = 62.700(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5297e-01 1.T57 CB = 70.495(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.3884e-01 1.T57 CG2 = 22.002(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.8386e-01 1.T57 H = 8.794(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.7156e-01 1.T57 HA = 4.230(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.3182e-01 1.T57 HB = 3.528(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.1720e-02 1.T57 HG21 = 0.673(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.2312e-02 1.T57 HG22 = 0.673(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.2312e-02 1.T57 HG23 = 0.673(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.2312e-02 1.T57 N = 125.549(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.2972e-02 1.K58 C = 175.372(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2608e-01 1.K58 CA = 54.431(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.5221e-01 1.K58 CB = 35.528(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.2400e-01 1.K58 CG = 24.441(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.9111e-01 1.K58 CD = 29.530(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.9765e-01 1.K58 CE = 41.237(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.2583e-01 1.K58 H = 8.730(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.6812e-01 1.K58 HA = 5.258(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.4739e-02 1.K58 HB3 = 1.573(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.3623e-01 1.K58 HG3 = 1.314(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.9770e-01 1.K58 HD3 = 1.043(D), Expected = 1.60, Std = 0.2200, ChiSquare = 1.1347e-02 1.K58 HE2 = 2.660(D), Expected = 2.92, Std = 0.1900, ChiSquare = 1.7118e-01 1.K58 N = 125.468(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.4124e-01 1.Y59 C = 173.005(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.2878e-01 1.Y59 CA = 51.989(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.4421e-02 1.Y59 CB = 40.137(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.0525e-01 1.Y59 CD1 = 131.798(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.0610e-01 1.Y59 H = 9.426(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.2975e-01 1.Y59 HA = 5.457(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.3973e-01 1.Y59 HB3 = 3.024(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.3707e-01 1.Y59 HD1 = 7.054(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.7936e-01 1.Y59 HH = 8.969(D), Expected = 9.30, Std = 1.3600, ChiSquare = 8.0771e-01 1.Y59 N = 124.434(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.5139e-01 1.H60 C = 174.829(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.3078e-01 1.H60 CA = 56.073(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.4656e-01 1.H60 CB = 30.135(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.5955e-01 1.H60 CE1 = 131.442(D), Expected = 137.71, Std = 2.1200, ChiSquare = 3.1105e-03 1.H60 H = 9.047(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.3532e-01 1.H60 HA = 4.089(D), Expected = 4.61, Std = 0.4300, ChiSquare = 2.2565e-01 1.H60 HB3 = 2.717(D), Expected = 3.04, Std = 0.3800, ChiSquare = 3.9533e-01 1.H60 HE1 = 7.763(D), Expected = 7.95, Std = 0.4800, ChiSquare = 6.9684e-01 1.H60 N = 123.411(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.5224e-01 1.H60 ND1 = 121.906(A), Expected = 195.02, Std = 18.5100, ChiSquare = 7.8160e-05 1.V61 C = 175.747(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.4671e-01 1.V61 CA = 58.081(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2317e-01 1.V61 CB = 33.908(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.1047e-01 1.V61 CG2 = 17.146(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.3599e-03 1.V61 H = 5.902(S), Expected = 8.29, Std = 0.6700, ChiSquare = 3.6500e-04 1.V61 HA = 4.388(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.3282e-01 1.V61 HB = 1.253(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.3094e-02 1.V61 HG21 = -0.213(S), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9705e-04 1.V61 HG22 = -0.213(S), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9705e-04 1.V61 HG23 = -0.213(S), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9705e-04 1.V61 N = 111.647(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.6531e-02 1.N62 C = 177.466(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.1989e-01 1.N62 CA = 52.396(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.4285e-01 1.N62 CB = 38.748(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7262e-01 1.N62 H = 8.857(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.1185e-01 1.N62 HA = 4.457(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.5407e-01 1.N62 HB2 = 2.626(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.5281e-01 1.N62 N = 117.904(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.9904e-01 1.F63 C = 174.768(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.4319e-01 1.F63 CA = 57.975(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.6741e-01 1.F63 CB = 37.483(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.3033e-01 1.F63 CD1 = 132.069(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.7858e-01 1.F63 H = 6.357(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.4034e-03 1.F63 HA = 4.412(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.0212e-01 1.F63 HB3 = 2.909(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.5813e-01 1.F63 HD1 = 7.019(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.9478e-01 1.F63 N = 112.925(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1823e-02 1.M64 C = 175.965(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.1807e-01 1.M64 CA = 55.006(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.2055e-01 1.M64 CB = 35.267(D), Expected = 32.99, Std = 2.2400, ChiSquare = 3.0938e-01 1.M64 CG = 32.075(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.5819e-01 1.M64 H = 6.908(D), Expected = 8.26, Std = 0.6000, ChiSquare = 2.4238e-02 1.M64 HA = 4.525(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.1065e-01 1.M64 HB2 = 1.538(D), Expected = 2.03, Std = 0.3400, ChiSquare = 1.4788e-01 1.M64 HG2 = 2.312(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.5765e-01 1.M64 N = 116.624(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.3161e-01 1.G65 C = 175.614(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.5358e-01 1.G65 CA = 43.793(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4526e-01 1.G65 H = 8.391(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2523e-01 1.G65 HA2 = 2.492(S), Expected = 3.97, Std = 0.3700, ChiSquare = 6.4805e-05 1.G65 N = 109.531(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7135e-01 1.G66 C = 176.692(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.3334e-01 1.G66 CA = 45.607(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4791e-01 1.G66 H = 8.434(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.7288e-01 1.G66 HA2 = 3.576(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.8694e-01 1.G66 N = 111.927(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.5976e-01 1.D67 C = 177.819(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.1745e-01 1.D67 CA = 57.072(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4064e-01 1.D67 CB = 38.848(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.0973e-01 1.D67 H = 9.112(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.6674e-01 1.D67 HA = 4.225(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.5403e-01 1.D67 HB2 = 2.642(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.6418e-01 1.D67 N = 127.778(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.4801e-02 1.L68 C = 179.403(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2296e-01 1.L68 CA = 57.031(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.0769e-01 1.L68 CB = 41.456(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4964e-01 1.L68 CG = 26.715(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.5288e-01 1.L68 CD1 = 22.895(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.5105e-01 1.L68 H = 8.002(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2576e-01 1.L68 HA = 4.222(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.3483e-01 1.L68 HB3 = 1.743(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.3562e-01 1.L68 HG = 1.668(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.3209e-01 1.L68 HD11 = 0.715(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0052e-01 1.L68 HD12 = 0.715(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0052e-01 1.L68 HD13 = 0.715(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0052e-01 1.L68 N = 120.541(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3521e-01 1.G69 C = 175.686(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.3407e-01 1.G69 CA = 48.008(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.7302e-02 1.G69 H = 7.367(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.3846e-01 1.G69 HA2 = 3.873(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.9320e-01 1.G69 N = 108.046(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.7475e-01 1.K70 C = 180.279(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.8835e-02 1.K70 CA = 59.518(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4310e-01 1.K70 CB = 31.405(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.3652e-01 1.K70 CG = 24.864(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8164e-01 1.K70 CD = 28.890(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.4832e-01 1.K70 CE = 41.775(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.8847e-01 1.K70 H = 7.396(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.8572e-01 1.K70 HA = 4.149(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.8332e-01 1.K70 HB3 = 1.834(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2773e-01 1.K70 HG3 = 1.413(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.2198e-01 1.K70 HD3 = 1.554(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.3438e-01 1.K70 HE2 = 2.806(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.4851e-01 1.K70 N = 121.552(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.9407e-01 1.D71 C = 178.164(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.1345e-01 1.D71 CA = 56.515(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.6865e-01 1.D71 CB = 37.653(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.6374e-02 1.D71 H = 8.121(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4453e-01 1.D71 HA = 4.624(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1538e-01 1.D71 HB2 = 3.076(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.7093e-01 1.D71 N = 120.194(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.0596e-01 1.L72 C = 178.325(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.0016e-01 1.L72 CA = 57.724(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.2325e-01 1.L72 CB = 41.671(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3394e-01 1.L72 CG = 27.589(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.6206e-01 1.L72 CD1 = 26.285(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.2498e-01 1.L72 H = 8.592(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7758e-01 1.L72 HA = 4.059(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.7868e-01 1.L72 HB3 = 1.005(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.5256e-01 1.L72 HG = 1.656(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.5818e-01 1.L72 HD11 = 0.773(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3453e-01 1.L72 HD12 = 0.773(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3453e-01 1.L72 HD13 = 0.773(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3453e-01 1.L72 N = 122.005(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7034e-01 1.T73 C = 176.350(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.0376e-01 1.T73 CA = 66.923(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.9397e-02 1.T73 CB = 68.398(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.1383e-01 1.T73 CG2 = 21.606(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.5976e-01 1.T73 H = 8.138(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.6932e-01 1.T73 HA = 3.914(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.5533e-01 1.T73 HB = 4.425(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.3968e-01 1.T73 HG21 = 1.074(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T73 HG22 = 1.074(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T73 HG23 = 1.074(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T73 N = 120.438(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.9078e-01 1.Q74 C = 177.278(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.1960e-01 1.Q74 CA = 59.398(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8634e-01 1.Q74 CB = 25.740(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.8013e-02 1.Q74 CG = 31.404(D), Expected = 33.76, Std = 1.1100, ChiSquare = 3.3794e-02 1.Q74 H = 7.692(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.7083e-01 1.Q74 HA = 3.515(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6179e-02 1.Q74 HB2 = 1.618(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.3988e-02 1.Q74 HG2 = 1.607(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.2725e-03 1.Q74 HG3 = 1.607(D), Expected = 2.29, Std = 0.2900, ChiSquare = 1.8514e-02 1.Q74 N = 124.771(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.7515e-01 1.A75 C = 179.559(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.9311e-01 1.A75 CA = 54.848(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.8834e-01 1.A75 CB = 19.088(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6600e-01 1.A75 H = 9.069(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.4752e-01 1.A75 HA = 3.983(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.2899e-01 1.A75 HB1 = 1.715(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.6036e-01 1.A75 HB2 = 1.715(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.6036e-01 1.A75 HB3 = 1.715(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.6036e-01 1.A75 N = 123.581(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.2102e-01 1.W76 C = 177.663(D), Expected = 176.12, Std = 2.0100, ChiSquare = 4.4269e-01 1.W76 CA = 59.045(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.9139e-01 1.W76 CB = 29.298(D), Expected = 30.01, Std = 2.0100, ChiSquare = 7.2317e-01 1.W76 CD1 = 128.499(D), Expected = 126.51, Std = 1.8300, ChiSquare = 2.7709e-01 1.W76 CE3 = 119.992(D), Expected = 120.43, Std = 1.7900, ChiSquare = 8.0669e-01 1.W76 CH2 = 124.320(D), Expected = 123.86, Std = 1.4200, ChiSquare = 7.4598e-01 1.W76 H = 9.146(D), Expected = 8.29, Std = 0.7900, ChiSquare = 2.7857e-01 1.W76 HA = 4.719(D), Expected = 4.68, Std = 0.5300, ChiSquare = 9.4134e-01 1.W76 HB3 = 3.431(D), Expected = 3.12, Std = 0.3600, ChiSquare = 3.8765e-01 1.W76 HD1 = 7.770(D), Expected = 7.14, Std = 0.3600, ChiSquare = 8.0118e-02 1.W76 HE1 = 10.349(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.8358e-01 1.W76 HE3 = 7.485(D), Expected = 7.31, Std = 0.4100, ChiSquare = 6.6950e-01 1.W76 HH2 = 7.109(D), Expected = 6.98, Std = 0.3900, ChiSquare = 7.4082e-01 1.W76 N = 121.028(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.7605e-01 1.W76 NE1 = 128.843(D), Expected = 129.32, Std = 2.1100, ChiSquare = 8.2115e-01 1.A77 C = 178.894(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.8797e-01 1.A77 CA = 55.125(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1609e-01 1.A77 CB = 19.629(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3517e-01 1.A77 H = 7.606(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.2217e-01 1.A77 HA = 3.936(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.6151e-01 1.A77 HB1 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A77 HB2 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A77 HB3 = 1.358(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A77 N = 120.575(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.5325e-01 1.V78 C = 177.253(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.9008e-01 1.V78 CA = 67.264(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5072e-02 1.V78 CB = 29.800(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.0166e-01 1.V78 CG2 = 22.736(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.4407e-01 1.V78 H = 7.977(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.4038e-01 1.V78 HA = 3.089(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.7660e-02 1.V78 HB = 2.373(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.1940e-01 1.V78 HG21 = 0.577(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2578e-01 1.V78 HG22 = 0.577(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2578e-01 1.V78 HG23 = 0.577(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.2578e-01 1.V78 N = 120.007(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0293e-01 1.A79 C = 179.725(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.5138e-01 1.A79 CA = 54.864(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.8391e-01 1.A79 CB = 17.103(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.9738e-01 1.A79 H = 8.579(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.2760e-01 1.A79 HA = 3.847(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.4792e-01 1.A79 HB1 = 1.008(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8838e-01 1.A79 HB2 = 1.008(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8838e-01 1.A79 HB3 = 1.008(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8838e-01 1.A79 N = 121.347(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.9478e-01 1.M80 C = 179.203(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.4806e-01 1.M80 CA = 58.677(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.4968e-01 1.M80 CB = 33.853(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.0004e-01 1.M80 CG = 30.833(D), Expected = 32.01, Std = 1.2400, ChiSquare = 3.4252e-01 1.M80 H = 8.233(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6411e-01 1.M80 HA = 3.790(D), Expected = 4.41, Std = 0.4800, ChiSquare = 1.9647e-01 1.M80 HB2 = 2.083(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.7613e-01 1.M80 HG2 = 2.159(D), Expected = 2.42, Std = 0.3500, ChiSquare = 4.5584e-01 1.M80 N = 116.998(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.8643e-01 1.A81 C = 179.901(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.1032e-01 1.A81 CA = 54.823(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9533e-01 1.A81 CB = 17.452(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.9457e-01 1.A81 H = 8.538(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.7321e-01 1.A81 HA = 3.858(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.6091e-01 1.A81 HB1 = 1.150(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4176e-01 1.A81 HB2 = 1.150(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4176e-01 1.A81 HB3 = 1.150(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4176e-01 1.A81 N = 124.124(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.0062e-01 1.L82 C = 177.457(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.1354e-01 1.L82 CA = 54.472(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.8991e-01 1.L82 CB = 42.380(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7030e-01 1.L82 CG = 26.377(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.1409e-01 1.L82 CD1 = 25.203(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.6130e-01 1.L82 H = 8.258(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6564e-01 1.L82 HA = 4.243(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6987e-01 1.L82 HB3 = 1.499(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.5348e-01 1.L82 HG = 1.681(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.0433e-01 1.L82 HD11 = 0.627(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L82 HD12 = 0.627(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L82 HD13 = 0.627(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L82 N = 113.845(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9867e-02 1.G83 C = 176.869(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.1066e-01 1.G83 CA = 46.890(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.5045e-01 1.G83 H = 7.586(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.5237e-01 1.G83 HA2 = 4.067(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.9320e-01 1.G83 N = 110.273(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.7618e-01 1.V84 C = 176.719(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.6298e-01 1.V84 CA = 59.455(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.8860e-01 1.V84 CB = 31.244(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.0644e-01 1.V84 CG2 = 18.388(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.5618e-02 1.V84 H = 8.056(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.2690e-01 1.V84 HA = 4.765(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.2150e-01 1.V84 HB = 2.348(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.5014e-01 1.V84 HG21 = 0.718(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6963e-01 1.V84 HG22 = 0.718(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6963e-01 1.V84 HG23 = 0.718(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6963e-01 1.V84 N = 109.109(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0492e-03 1.E85 C = 178.707(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.4617e-01 1.E85 CA = 60.987(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.9337e-02 1.E85 CB = 28.157(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.8133e-01 1.E85 CG = 33.648(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.8555e-02 1.E85 H = 9.184(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.4777e-01 1.E85 HA = 3.366(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.1076e-02 1.E85 HB2 = 1.752(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.0189e-01 1.E85 HG2 = 1.623(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.0634e-03 1.E85 N = 124.072(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.2828e-01 1.D86 C = 176.826(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.0767e-01 1.D86 CA = 56.037(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.0698e-01 1.D86 CB = 38.803(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.9981e-01 1.D86 H = 8.825(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.7458e-01 1.D86 HA = 4.503(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.8572e-01 1.D86 HB2 = 2.590(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.1707e-01 1.D86 N = 116.704(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.0665e-01 1.K87 C = 177.692(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.9889e-01 1.K87 CA = 57.260(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8794e-01 1.K87 CB = 33.731(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9705e-01 1.K87 CG = 24.567(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7500e-01 1.K87 CD = 28.566(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.1525e-01 1.K87 CE = 41.760(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.7403e-01 1.K87 H = 7.615(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3789e-01 1.K87 HA = 4.344(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6644e-01 1.K87 HB3 = 1.733(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.7932e-01 1.K87 HG3 = 1.370(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.4306e-01 1.K87 HD3 = 1.559(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.5216e-01 1.K87 HE2 = 2.908(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.4964e-01 1.K87 N = 117.321(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.2260e-01 1.V88 C = 175.908(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7952e-01 1.V88 CA = 60.857(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.6801e-01 1.V88 CB = 32.255(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.9073e-01 1.V88 CG2 = 17.002(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.3433e-03 1.V88 H = 6.899(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.7883e-02 1.V88 HA = 4.237(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.3541e-01 1.V88 HB = 1.644(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.9372e-01 1.V88 HG21 = 0.568(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.0735e-01 1.V88 HG22 = 0.568(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.0735e-01 1.V88 HG23 = 0.568(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.0735e-01 1.V88 N = 104.735(S), Expected = 121.14, Std = 4.5400, ChiSquare = 3.0217e-04 1.T89 C = 174.910(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.3349e-01 1.T89 CA = 69.177(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.2291e-03 1.T89 CB = 69.457(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.6699e-01 1.T89 CG2 = 20.729(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.5952e-01 1.T89 H = 7.536(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.5617e-01 1.T89 HA = 4.347(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.1389e-01 1.T89 HB = 4.020(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.4944e-01 1.T89 HG21 = 1.299(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8937e-01 1.T89 HG22 = 1.299(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8937e-01 1.T89 HG23 = 1.299(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8937e-01 1.T89 N = 120.594(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.7604e-01 1.V90 C = 176.002(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.4066e-01 1.V90 CA = 68.660(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.0979e-02 1.V90 CB = 28.371(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.4884e-02 1.V90 H = 8.847(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.0578e-01 1.V90 HA = 3.944(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.7146e-01 1.V90 HB = 2.110(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.8456e-01 1.V90 HG21 = 0.986(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0651e-01 1.V90 HG22 = 0.986(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0651e-01 1.V90 HG23 = 0.986(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0651e-01 1.V90 N = 120.134(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2464e-01 1.P91 C = 180.856(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.5439e-03 1.P91 CA = 65.531(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.4761e-01 1.P91 CB = 30.881(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.1154e-01 1.P91 CG = 27.290(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.1234e-01 1.P91 CD = 48.829(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.3205e-01 1.P91 HA = 4.266(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.8470e-01 1.P91 HB2 = 1.562(D), Expected = 2.08, Std = 0.3500, ChiSquare = 1.3887e-01 1.P91 HG2 = 1.835(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.5926e-01 1.P91 HD2 = 3.355(D), Expected = 3.65, Std = 0.3500, ChiSquare = 3.9931e-01 1.L92 C = 177.734(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0710e-01 1.L92 CA = 58.105(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4334e-01 1.L92 CB = 39.577(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.4602e-01 1.L92 CG = 26.311(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.6984e-01 1.L92 CD1 = 24.965(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.7754e-01 1.L92 H = 7.597(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.3013e-01 1.L92 HA = 3.821(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.8837e-01 1.L92 HB3 = 1.475(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.0052e-01 1.L92 HG = 1.479(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.2516e-01 1.L92 HD11 = 0.329(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3269e-01 1.L92 HD12 = 0.329(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3269e-01 1.L92 HD13 = 0.329(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3269e-01 1.L92 N = 120.296(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8840e-01 1.F93 C = 179.980(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.1937e-02 1.F93 CA = 64.153(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.8126e-02 1.F93 CB = 39.530(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.2580e-01 1.F93 CD1 = 132.847(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.8294e-01 1.F93 H = 8.183(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.0581e-01 1.F93 HA = 4.479(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.9108e-01 1.F93 HB3 = 3.131(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.1532e-01 1.F93 HD1 = 7.564(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.0399e-01 1.F93 N = 119.746(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.6625e-01 1.E94 C = 179.735(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.4177e-01 1.E94 CA = 59.115(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.9042e-01 1.E94 CB = 28.675(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.3765e-01 1.E94 CG = 34.413(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.5385e-01 1.E94 H = 8.932(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.0757e-01 1.E94 HA = 3.905(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.0009e-01 1.E94 HB2 = 1.955(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.5692e-01 1.E94 HG2 = 2.395(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.5168e-01 1.E94 N = 115.781(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.6006e-01 1.G95 C = 175.755(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.1603e-01 1.G95 CA = 46.241(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.0610e-01 1.G95 H = 8.391(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2523e-01 1.G95 HA2 = 4.063(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.0154e-01 1.G95 N = 108.335(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.3012e-01 1.V96 C = 177.612(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.9444e-01 1.V96 CA = 66.240(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.8979e-01 1.V96 CB = 31.524(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.0047e-01 1.V96 CG2 = 22.731(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.4571e-01 1.V96 H = 7.977(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.4038e-01 1.V96 HA = 3.618(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.2403e-01 1.V96 HB = 1.804(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.8232e-01 1.V96 HG21 = 0.454(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1656e-01 1.V96 HG22 = 0.454(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1656e-01 1.V96 HG23 = 0.454(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1656e-01 1.V96 N = 119.724(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5512e-01 1.Q97 C = 176.638(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.6642e-01 1.Q97 CA = 58.613(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.3974e-01 1.Q97 CB = 30.618(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.3268e-01 1.Q97 CG = 34.628(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.3423e-01 1.Q97 H = 7.781(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.5684e-01 1.Q97 HA = 4.347(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6108e-01 1.Q97 HB2 = 1.750(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.3014e-01 1.Q97 HG2 = 2.217(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.0285e-01 1.Q97 HG3 = 2.217(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.0125e-01 1.Q97 N = 112.496(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.9986e-02 1.Q97 NE2 = 120.180(S), Expected = 111.87, Std = 1.7200, ChiSquare = 1.3558e-06 1.K98 C = 177.475(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.7631e-01 1.K98 CA = 56.687(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.0484e-01 1.K98 CB = 32.081(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.9040e-01 1.K98 CG = 23.184(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.3111e-01 1.K98 CD = 27.354(D), Expected = 28.96, Std = 1.0800, ChiSquare = 1.3700e-01 1.K98 CE = 41.074(D), Expected = 41.89, Std = 0.8200, ChiSquare = 3.1968e-01 1.K98 H = 8.070(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4148e-01 1.K98 HA = 4.500(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0116e-01 1.K98 HB3 = 1.828(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.4448e-01 1.K98 HG3 = 1.330(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.4306e-01 1.K98 HD3 = 1.223(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.6596e-02 1.K98 HE2 = 2.211(S), Expected = 2.92, Std = 0.1900, ChiSquare = 1.9028e-04 1.K98 N = 118.057(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.2725e-01 1.T99 C = 175.398(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.2590e-01 1.T99 CA = 62.133(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.7320e-01 1.T99 CB = 68.594(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.8585e-01 1.T99 CG2 = 21.573(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.8347e-01 1.T99 H = 8.426(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.6418e-01 1.T99 HA = 4.161(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.3334e-01 1.T99 HB = 4.264(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.7576e-01 1.T99 HG21 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T99 HG22 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T99 HG23 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T99 N = 108.657(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.5451e-01 1.Q100 C = 175.254(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.8814e-01 1.Q100 CA = 57.444(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.8297e-01 1.Q100 CB = 25.378(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.6215e-02 1.Q100 CG = 34.028(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.0921e-01 1.Q100 H = 6.609(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3237e-03 1.Q100 HA = 3.920(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.2635e-01 1.Q100 HB2 = 2.043(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.7766e-01 1.Q100 HG2 = 2.049(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.1552e-01 1.Q100 HG3 = 2.049(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.0595e-01 1.Q100 HE22 = 8.470(S), Expected = 7.02, Std = 0.4400, ChiSquare = 9.8263e-04 1.Q100 N = 114.753(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.5360e-01 1.T101 C = 175.259(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.8289e-01 1.T101 CA = 61.024(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.4424e-01 1.T101 CB = 68.797(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.6706e-01 1.T101 CG2 = 22.069(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.4009e-01 1.T101 H = 7.924(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.1028e-01 1.T101 HA = 4.093(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.4452e-01 1.T101 HB = 4.196(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.3720e-01 1.T101 HG21 = 0.990(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.T101 HG22 = 0.990(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.T101 HG23 = 0.990(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1429e-01 1.T101 N = 106.528(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.1207e-02 1.I102 C = 174.041(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4610e-01 1.I102 CA = 60.702(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.3476e-01 1.I102 CB = 36.407(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.7112e-01 1.I102 CG1 = 26.488(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.6699e-01 1.I102 CG2 = 16.685(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.3439e-01 1.I102 CD1 = 13.604(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.1702e-01 1.I102 H = 7.004(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0591e-02 1.I102 HA = 4.034(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.9431e-01 1.I102 HB = 1.289(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.0436e-02 1.I102 HG12 = 0.592(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.5432e-02 1.I102 HG21 = 0.516(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4684e-01 1.I102 HG22 = 0.516(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4684e-01 1.I102 HG23 = 0.516(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4684e-01 1.I102 HD11 = 0.613(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I102 HD12 = 0.613(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I102 HD13 = 0.613(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I102 N = 121.496(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9329e-01 1.R103 C = 175.294(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.8249e-01 1.R103 CA = 55.206(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.9837e-01 1.R103 CB = 32.064(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.5606e-01 1.R103 CG = 26.531(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.7151e-01 1.R103 CD = 42.870(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.4174e-01 1.R103 H = 9.250(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7775e-02 1.R103 HA = 4.468(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.1495e-01 1.R103 HB3 = 1.891(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.3989e-01 1.R103 HG3 = 1.265(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.4299e-01 1.R103 HD2 = 3.031(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.1076e-01 1.R103 HE = 6.979(D), Expected = 7.40, Std = 0.6300, ChiSquare = 5.0397e-01 1.R103 N = 126.025(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5565e-01 1.R103 NE = 114.352(A), Expected = 84.63, Std = 1.6800, ChiSquare = 4.8616e-70 1.S104 C = 174.352(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7618e-01 1.S104 CA = 56.523(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.8853e-01 1.S104 CB = 66.800(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.2660e-02 1.S104 H = 8.056(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.0420e-01 1.S104 HA = 4.657(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.5813e-01 1.S104 HB3 = 3.743(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.9189e-01 1.S104 N = 114.956(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.0682e-01 1.A105 C = 180.720(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6179e-01 1.A105 CA = 55.206(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9675e-01 1.A105 CB = 16.471(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.6531e-01 1.A105 H = 9.069(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.4752e-01 1.A105 HA = 3.785(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.8034e-01 1.A105 HB1 = 1.130(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9747e-01 1.A105 HB2 = 1.130(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9747e-01 1.A105 HB3 = 1.130(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9747e-01 1.A105 N = 123.601(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.1653e-01 1.S106 C = 176.176(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.6565e-01 1.S106 CA = 61.544(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7249e-01 1.S106 CB = 61.891(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.9710e-01 1.S106 H = 8.260(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7296e-01 1.S106 HA = 3.845(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.1240e-01 1.S106 HB3 = 3.619(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.9224e-01 1.S106 N = 116.054(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.4881e-01 1.D107 C = 178.800(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.7024e-01 1.D107 CA = 56.695(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2331e-01 1.D107 CB = 42.133(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.3925e-01 1.D107 H = 7.372(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.0583e-01 1.D107 HA = 4.313(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.8670e-01 1.D107 HB2 = 2.805(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.4373e-01 1.D107 N = 121.126(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.0186e-01 1.I108 C = 176.864(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.9741e-01 1.I108 CA = 65.783(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1945e-01 1.I108 CB = 37.902(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.1855e-01 1.I108 CG1 = 28.652(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.7499e-01 1.I108 CG2 = 17.707(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.9645e-01 1.I108 CD1 = 14.567(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.9597e-01 1.I108 H = 7.181(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0606e-01 1.I108 HA = 3.198(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.9504e-02 1.I108 HB = 1.720(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.3609e-01 1.I108 HG12 = 0.412(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.0007e-02 1.I108 HG21 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I108 HG22 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I108 HG23 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I108 HD11 = 0.647(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I108 HD12 = 0.647(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I108 HD13 = 0.647(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I108 N = 120.275(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.8188e-01 1.R109 C = 177.882(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.6838e-01 1.R109 CA = 59.251(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.8281e-01 1.R109 CB = 29.184(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.0744e-01 1.R109 CG = 25.982(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.0615e-01 1.R109 CD = 42.881(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.5121e-01 1.R109 H = 7.103(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.2331e-02 1.R109 HA = 2.665(S), Expected = 4.30, Std = 0.4600, ChiSquare = 3.7892e-04 1.R109 HB3 = 2.682(S), Expected = 1.76, Std = 0.2800, ChiSquare = 9.9175e-04 1.R109 HG3 = 2.529(S), Expected = 1.54, Std = 0.2900, ChiSquare = 6.4881e-04 1.R109 HD2 = 2.519(D), Expected = 3.12, Std = 0.2400, ChiSquare = 1.2274e-02 1.R109 N = 121.208(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.1172e-01 1.R109 SRO Rule Break>> HA > HB3 : 1 1.R109 SRO Rule Break>> HD2 > HB3 : 0.995112016293279 1.R109 SRO Rule Break>> HD2 > HG3 : 0.998289867464728 1.D110 C = 177.476(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.3865e-01 1.D110 CA = 56.590(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.4929e-01 1.D110 CB = 38.074(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.3256e-02 1.D110 H = 7.641(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.4873e-01 1.D110 HA = 4.172(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.9147e-01 1.D110 HB2 = 2.792(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8184e-01 1.D110 N = 116.592(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.9312e-01 1.V111 C = 178.812(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.2957e-02 1.V111 CA = 66.318(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.8075e-01 1.V111 CB = 30.368(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.8698e-01 1.V111 CG2 = 22.579(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.9782e-01 1.V111 H = 7.329(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.5148e-01 1.V111 HA = 3.486(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2483e-01 1.V111 HB = 2.366(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.2772e-01 1.V111 HG21 = 0.838(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9205e-01 1.V111 HG22 = 0.838(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9205e-01 1.V111 HG23 = 0.838(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9205e-01 1.V111 N = 120.744(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.3049e-01 1.F112 C = 177.650(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.6246e-01 1.F112 CA = 62.021(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.2516e-01 1.F112 CB = 38.002(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.4150e-01 1.F112 CD1 = 132.360(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.0860e-01 1.F112 H = 7.449(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.0577e-01 1.F112 HA = 3.727(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.1315e-01 1.F112 HB3 = 2.437(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.1776e-01 1.F112 HD1 = 7.304(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.3123e-01 1.F112 N = 120.650(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.6184e-01 1.I113 C = 181.795(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.9592e-03 1.I113 CA = 63.801(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.1362e-01 1.I113 CB = 37.554(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.9426e-01 1.I113 CG1 = 27.564(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.3075e-01 1.I113 CG2 = 16.359(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.8922e-01 1.I113 CD1 = 12.753(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.8519e-01 1.I113 H = 8.144(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.4148e-01 1.I113 HA = 4.500(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.6771e-01 1.I113 HB = 1.662(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.8408e-01 1.I113 HG12 = 0.975(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.4576e-01 1.I113 HG21 = 0.715(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.I113 HG22 = 0.715(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.I113 HG23 = 0.715(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3859e-01 1.I113 HD11 = 0.566(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9424e-01 1.I113 HD12 = 0.566(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9424e-01 1.I113 HD13 = 0.566(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9424e-01 1.I113 N = 122.570(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.9537e-01 1.N114 C = 176.047(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.6423e-01 1.N114 CA = 55.450(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.0965e-01 1.N114 CB = 37.761(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.8252e-01 1.N114 H = 8.304(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5443e-01 1.N114 HA = 4.360(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.8918e-01 1.N114 HB2 = 2.702(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.2755e-01 1.N114 HD21 = 7.329(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.6510e-01 1.N114 HD22 = 6.752(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.2846e-01 1.N114 N = 120.493(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.9813e-01 1.N114 ND2 = 113.503(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3561e-01 1.A115 C = 176.747(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.4107e-01 1.A115 CA = 51.777(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9121e-01 1.A115 CB = 18.145(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.3644e-01 1.A115 H = 7.425(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.9647e-01 1.A115 HA = 4.311(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0772e-01 1.A115 HB1 = 1.172(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9359e-01 1.A115 HB2 = 1.172(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9359e-01 1.A115 HB3 = 1.172(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9359e-01 1.A115 N = 121.461(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.1727e-01 1.G116 C = 173.935(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.7242e-01 1.G116 CA = 45.021(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.0605e-01 1.G116 H = 7.673(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.1213e-01 1.G116 HA2 = 3.542(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.4737e-01 1.G116 N = 105.710(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0619e-01 1.I117 C = 174.453(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.6686e-01 1.I117 CA = 59.978(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.4255e-01 1.I117 CB = 36.792(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.6287e-01 1.I117 CG1 = 29.339(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.3222e-01 1.I117 CG2 = 18.848(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.3249e-01 1.I117 CD1 = 12.703(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.6332e-01 1.I117 H = 7.986(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.6548e-01 1.I117 HA = 4.097(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.8217e-01 1.I117 HB = 1.854(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.9859e-01 1.I117 HG12 = 1.390(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.8332e-01 1.I117 HG21 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I117 HG22 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I117 HG23 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I117 HD11 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I117 HD12 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I117 HD13 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I117 N = 124.998(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.0844e-01 1.K118 C = 178.749(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.9165e-01 1.K118 CA = 56.785(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.4021e-01 1.K118 CB = 32.241(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5776e-01 1.K118 CG = 24.905(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8941e-01 1.K118 CD = 28.448(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.3545e-01 1.K118 CE = 41.849(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.6012e-01 1.K118 H = 8.067(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3757e-01 1.K118 HA = 4.019(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.6837e-01 1.K118 HB3 = 1.862(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.5138e-01 1.K118 HG3 = 1.519(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.4613e-01 1.K118 HD3 = 1.617(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.3841e-01 1.K118 HE2 = 2.909(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.5383e-01 1.K118 N = 124.929(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.0352e-01 1.G119 C = 175.180(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8592e-01 1.G119 CA = 48.022(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.6149e-02 1.G119 H = 9.108(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.3134e-01 1.G119 HA2 = 3.280(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.2201e-02 1.G119 N = 113.189(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.6319e-01 1.E120 C = 179.031(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6777e-01 1.E120 CA = 59.043(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.0971e-01 1.E120 CB = 27.562(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.5466e-01 1.E120 CG = 33.724(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4959e-02 1.E120 H = 8.774(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5173e-01 1.E120 HA = 4.089(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.9455e-01 1.E120 HB2 = 1.942(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.1032e-01 1.E120 HG2 = 2.351(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.9971e-01 1.E120 N = 117.659(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.8691e-01 1.E121 C = 178.542(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.9120e-01 1.E121 CA = 58.082(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.1541e-01 1.E121 CB = 28.045(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.5327e-01 1.E121 CG = 33.398(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.2668e-02 1.E121 H = 6.988(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.2931e-02 1.E121 HA = 4.048(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.2224e-01 1.E121 HB2 = 2.087(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.4969e-01 1.E121 HG2 = 2.220(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.1181e-01 1.E121 N = 120.348(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.2628e-01 1.Y122 C = 176.544(D), Expected = 175.40, Std = 1.9900, ChiSquare = 5.6538e-01 1.Y122 CA = 62.569(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.6973e-02 1.Y122 CB = 37.726(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.6054e-01 1.Y122 H = 8.232(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.0405e-01 1.Y122 HA = 3.523(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.8066e-02 1.Y122 HB3 = 2.990(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.0052e-01 1.Y122 N = 122.745(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.9628e-01 1.D123 C = 178.445(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.4258e-01 1.D123 CA = 57.224(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.1193e-01 1.D123 CB = 39.265(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.1881e-01 1.D123 H = 8.622(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.9062e-01 1.D123 HA = 4.089(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.1744e-01 1.D123 HB2 = 2.497(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.9106e-01 1.D123 N = 119.422(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.5038e-01 1.A124 C = 180.603(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7891e-01 1.A124 CA = 54.530(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.8267e-01 1.A124 CB = 17.406(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.8076e-01 1.A124 H = 7.596(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.1410e-01 1.A124 HA = 4.042(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.2028e-01 1.A124 HB1 = 1.342(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A124 HB2 = 1.342(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A124 HB3 = 1.342(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.7545e-01 1.A124 N = 121.579(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.4094e-01 1.A125 C = 181.073(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.1763e-01 1.A125 CA = 54.776(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.0866e-01 1.A125 CB = 17.822(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.1622e-01 1.A125 H = 7.778(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.8185e-01 1.A125 HA = 3.923(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.4373e-01 1.A125 HB1 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A125 HB2 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A125 HB3 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A125 N = 120.434(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.2963e-01 1.W126 C = 175.383(D), Expected = 176.12, Std = 2.0100, ChiSquare = 7.1387e-01 1.W126 CA = 61.315(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.5658e-01 1.W126 CB = 28.229(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.7558e-01 1.W126 CD1 = 128.115(D), Expected = 126.51, Std = 1.8300, ChiSquare = 3.8046e-01 1.W126 CE3 = 120.256(D), Expected = 120.43, Std = 1.7900, ChiSquare = 9.2256e-01 1.W126 H = 9.107(D), Expected = 8.29, Std = 0.7900, ChiSquare = 3.0105e-01 1.W126 HA = 3.291(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.7735e-03 1.W126 HB3 = 3.033(D), Expected = 3.12, Std = 0.3600, ChiSquare = 8.0904e-01 1.W126 HD1 = 6.853(D), Expected = 7.14, Std = 0.3600, ChiSquare = 4.2532e-01 1.W126 HE1 = 9.899(D), Expected = 10.08, Std = 0.6600, ChiSquare = 7.8390e-01 1.W126 HE3 = 6.815(D), Expected = 7.31, Std = 0.4100, ChiSquare = 2.2731e-01 1.W126 N = 121.903(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.5745e-01 1.W126 NE1 = 130.843(D), Expected = 129.32, Std = 2.1100, ChiSquare = 4.7042e-01 1.N127 C = 174.732(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.6375e-01 1.N127 CA = 53.068(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.0176e-01 1.N127 CB = 39.984(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.4387e-01 1.N127 H = 6.876(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.0136e-02 1.N127 HA = 4.616(D), Expected = 4.67, Std = 0.3600, ChiSquare = 8.8076e-01 1.N127 HB2 = 2.470(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.7274e-01 1.N127 HD21 = 7.535(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.9993e-01 1.N127 HD22 = 7.152(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.8046e-01 1.N127 N = 110.792(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.3450e-02 1.N127 ND2 = 116.581(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.5808e-02 1.S128 C = 175.226(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.2459e-01 1.S128 CA = 58.795(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7110e-01 1.S128 CB = 65.319(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.0473e-01 1.S128 H = 7.672(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0277e-01 1.S128 HA = 4.300(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.5271e-01 1.S128 HB3 = 4.312(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.7061e-02 1.S128 N = 116.765(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.9041e-01 1.F129 C = 178.523(D), Expected = 175.42, Std = 1.9900, ChiSquare = 1.1893e-01 1.F129 CA = 61.306(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.0939e-01 1.F129 CB = 38.232(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.0027e-01 1.F129 CD1 = 131.889(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.9343e-01 1.F129 H = 8.931(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.2775e-01 1.F129 HA = 4.110(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.6162e-01 1.F129 HB3 = 2.952(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.5614e-01 1.F129 HD1 = 7.139(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.9885e-01 1.F129 N = 124.597(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.2115e-01 1.V130 C = 177.971(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.1595e-01 1.V130 CA = 65.806(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.4628e-01 1.V130 CB = 31.396(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.5612e-01 1.V130 CG2 = 21.800(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.2923e-01 1.V130 H = 8.262(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.6667e-01 1.V130 HA = 3.556(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.7435e-01 1.V130 HB = 1.820(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.1707e-01 1.V130 HG21 = 0.919(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.7084e-01 1.V130 HG22 = 0.919(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.7084e-01 1.V130 HG23 = 0.919(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.7084e-01 1.V130 N = 120.019(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0497e-01 1.V131 C = 176.899(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.0085e-01 1.V131 CA = 67.094(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.0744e-01 1.V131 CB = 30.987(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3018e-01 1.V131 CG2 = 24.849(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.1412e-02 1.V131 H = 7.058(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.5944e-02 1.V131 HA = 3.346(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.4562e-01 1.V131 HB = 1.811(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.9741e-01 1.V131 HG21 = 0.477(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4868e-01 1.V131 HG22 = 0.477(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4868e-01 1.V131 HG23 = 0.477(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4868e-01 1.V131 N = 122.394(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.8239e-01 1.K132 C = 180.212(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.4099e-02 1.K132 CA = 60.056(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.5800e-01 1.K132 CB = 31.397(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.3387e-01 1.K132 CG = 24.302(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.0282e-01 1.K132 CD = 28.683(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.9758e-01 1.K132 CE = 41.606(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.2909e-01 1.K132 H = 7.689(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0372e-01 1.K132 HA = 3.563(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.0809e-01 1.K132 HB3 = 1.610(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.3017e-01 1.K132 HG3 = 1.247(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.1298e-01 1.K132 HD3 = 1.435(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.5325e-01 1.K132 HE2 = 2.736(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.3283e-01 1.K132 N = 122.234(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.5348e-01 1.S133 C = 176.805(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.0396e-01 1.S133 CA = 61.136(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.4315e-01 1.S133 CB = 62.079(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.4490e-01 1.S133 H = 8.138(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.0980e-01 1.S133 HA = 3.986(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.1683e-01 1.S133 HB3 = 3.607(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.6812e-01 1.S133 N = 115.737(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.7740e-01 1.L134 C = 181.229(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2281e-02 1.L134 CA = 57.581(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.5723e-01 1.L134 CB = 43.362(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.7577e-01 1.L134 CG = 26.303(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.6455e-01 1.L134 CD1 = 24.933(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.9343e-01 1.L134 H = 8.054(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8657e-01 1.L134 HA = 4.011(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.1089e-01 1.L134 HB3 = 1.096(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.3889e-01 1.L134 HG = 0.770(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.4934e-02 1.L134 HD11 = 0.736(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L134 HD12 = 0.736(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L134 HD13 = 0.736(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L134 N = 124.398(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1520e-01 1.V135 C = 176.971(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.7705e-01 1.V135 CA = 68.830(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.6638e-02 1.V135 CB = 30.806(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.8244e-01 1.V135 CG2 = 23.064(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.4751e-01 1.V135 H = 8.492(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.6304e-01 1.V135 HA = 3.126(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.6583e-02 1.V135 HB = 1.954(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.3524e-01 1.V135 HG21 = 0.557(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8547e-01 1.V135 HG22 = 0.557(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8547e-01 1.V135 HG23 = 0.557(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8547e-01 1.V135 N = 123.845(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.5130e-01 1.A136 C = 180.661(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7026e-01 1.A136 CA = 55.210(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9581e-01 1.A136 CB = 16.975(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.6613e-01 1.A136 H = 7.300(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.3361e-01 1.A136 HA = 3.956(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.8962e-01 1.A136 HB1 = 1.336(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5706e-01 1.A136 HB2 = 1.336(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5706e-01 1.A136 HB3 = 1.336(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5706e-01 1.A136 N = 121.486(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2226e-01 1.Q137 C = 179.079(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.5561e-01 1.Q137 CA = 59.114(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3452e-01 1.Q137 CB = 28.923(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.8337e-01 1.Q137 CG = 33.601(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.8610e-01 1.Q137 H = 8.502(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3267e-01 1.Q137 HA = 3.895(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.9406e-01 1.Q137 HB2 = 1.999(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.3835e-01 1.Q137 HG2 = 2.160(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.5345e-01 1.Q137 HG3 = 2.160(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.5395e-01 1.Q137 HE21 = 7.105(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.6418e-01 1.Q137 HE22 = 6.706(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.7545e-01 1.Q137 N = 118.972(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.9872e-01 1.Q137 NE2 = 110.695(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.9452e-01 1.Q138 C = 179.781(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.5076e-02 1.Q138 CA = 59.778(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.3386e-01 1.Q138 CB = 30.529(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.6190e-01 1.Q138 CG = 35.133(D), Expected = 33.76, Std = 1.1100, ChiSquare = 2.1611e-01 1.Q138 H = 7.746(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.2175e-01 1.Q138 HA = 3.344(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.5331e-02 1.Q138 HB2 = 1.915(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.8920e-01 1.Q138 HG2 = 1.012(S), Expected = 2.32, Std = 0.2700, ChiSquare = 1.2697e-06 1.Q138 HG3 = 1.012(S), Expected = 2.29, Std = 0.2900, ChiSquare = 1.0486e-05 1.Q138 N = 119.194(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.4670e-01 1.Q138 NE2 = 117.606(S), Expected = 111.87, Std = 1.7200, ChiSquare = 8.5335e-04 1.E139 C = 179.055(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6250e-01 1.E139 CA = 58.878(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.5600e-01 1.E139 CB = 27.723(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.8363e-01 1.E139 CG = 32.988(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.7024e-03 1.E139 H = 7.805(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7356e-01 1.E139 HA = 3.837(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.1378e-01 1.E139 HB2 = 2.076(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8973e-01 1.E139 HG2 = 2.266(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8480e-01 1.E139 N = 120.213(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.9552e-01 1.K140 C = 177.899(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2902e-01 1.K140 CA = 58.797(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0116e-01 1.K140 CB = 32.131(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.1121e-01 1.K140 CG = 24.174(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.2632e-01 1.K140 CD = 28.368(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.8359e-01 1.K140 CE = 41.935(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.5624e-01 1.K140 H = 8.653(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.4031e-01 1.K140 HA = 3.943(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5737e-01 1.K140 HB3 = 1.701(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.8515e-01 1.K140 HG3 = 1.320(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.1468e-01 1.K140 HD3 = 1.447(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.8677e-01 1.K140 HE2 = 2.877(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2096e-01 1.K140 N = 123.037(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9815e-01 1.A141 C = 179.190(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.9603e-01 1.A141 CA = 55.195(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9933e-01 1.A141 CB = 17.859(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2937e-01 1.A141 H = 7.981(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1511e-01 1.A141 HA = 4.157(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.1491e-01 1.A141 HB1 = 1.738(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3562e-01 1.A141 HB2 = 1.738(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3562e-01 1.A141 HB3 = 1.738(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.3562e-01 1.A141 N = 120.016(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.6393e-01 1.A142 C = 178.906(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.8409e-01 1.A142 CA = 54.391(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.2751e-01 1.A142 CB = 17.153(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.1022e-01 1.A142 H = 7.062(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.7872e-02 1.A142 HA = 3.337(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.5929e-02 1.A142 HB1 = 1.174(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9845e-01 1.A142 HB2 = 1.174(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9845e-01 1.A142 HB3 = 1.174(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9845e-01 1.A142 N = 117.588(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1098e-01 1.A143 C = 182.055(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.2783e-02 1.A143 CA = 54.518(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.8645e-01 1.A143 CB = 17.376(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7191e-01 1.A143 H = 7.429(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.9879e-01 1.A143 HA = 4.002(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.5763e-01 1.A143 HB1 = 1.350(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0000e+00 1.A143 HB2 = 1.350(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0000e+00 1.A143 HB3 = 1.350(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0000e+00 1.A143 N = 120.985(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2596e-01 1.D144 C = 177.641(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.7824e-01 1.D144 CA = 56.683(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2621e-01 1.D144 CB = 39.075(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.6519e-01 1.D144 H = 8.824(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.7551e-01 1.D144 HA = 4.261(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.0389e-01 1.D144 HB2 = 2.745(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2340e-01 1.D144 N = 120.317(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3125e-01 1.V145 C = 174.159(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.4192e-01 1.V145 CA = 60.335(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.5115e-01 1.V145 CB = 30.521(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.1717e-01 1.V145 CG2 = 18.369(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.3853e-02 1.V145 H = 6.994(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.3073e-02 1.V145 HA = 4.051(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.1060e-01 1.V145 HB = 1.763(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.9769e-01 1.V145 HG21 = 0.203(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2995e-02 1.V145 HG22 = 0.203(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2995e-02 1.V145 HG23 = 0.203(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2995e-02 1.V145 N = 109.343(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.3643e-03 1.Q146 C = 175.355(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.2432e-01 1.Q146 CA = 56.059(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.1127e-01 1.Q146 CB = 25.633(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.0655e-02 1.Q146 CG = 33.888(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.0820e-01 1.Q146 H = 7.576(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.7504e-01 1.Q146 HA = 3.591(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.2279e-01 1.Q146 HB2 = 2.065(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.5216e-01 1.Q146 HG2 = 2.075(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.6419e-01 1.Q146 HG3 = 2.075(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.5846e-01 1.Q146 N = 118.751(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.5171e-01 1.L147 C = 178.223(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.3346e-01 1.L147 CA = 56.309(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.4634e-01 1.L147 CB = 42.506(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1697e-01 1.L147 CG = 26.160(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.7300e-01 1.L147 CD1 = 22.730(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.1073e-01 1.L147 H = 7.420(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.1271e-01 1.L147 HA = 3.734(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.1247e-01 1.L147 HB3 = 1.301(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.4297e-01 1.L147 HG = 1.225(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.8779e-01 1.L147 HD11 = 0.726(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3169e-01 1.L147 HD12 = 0.726(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3169e-01 1.L147 HD13 = 0.726(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3169e-01 1.L147 N = 118.539(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9447e-01 1.R148 C = 175.797(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.6267e-01 1.R148 CA = 55.070(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.6177e-01 1.R148 CB = 31.249(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.6418e-01 1.R148 CG = 26.263(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.3001e-01 1.R148 CD = 42.712(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.1069e-01 1.R148 H = 9.061(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.7833e-01 1.R148 HA = 4.076(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.2629e-01 1.R148 HB3 = 1.733(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.2318e-01 1.R148 HG3 = 1.545(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.8624e-01 1.R148 HD2 = 2.950(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.7874e-01 1.R148 N = 124.632(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.9773e-01 1.G149 C = 170.995(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.2620e-01 1.G149 CA = 44.905(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.3982e-01 1.G149 H = 7.043(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7704e-02 1.G149 HA2 = 4.086(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.5389e-01 1.G149 N = 106.359(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.9224e-01 1.V150 C = 172.646(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.1752e-01 1.V150 CA = 57.914(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.0960e-01 1.V150 CB = 34.619(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9128e-01 1.V150 CG2 = 17.412(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.3638e-02 1.V150 H = 8.106(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.8360e-01 1.V150 HA = 4.248(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.2034e-01 1.V150 HB = 1.747(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.6654e-01 1.V150 HG21 = 0.695(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0766e-01 1.V150 HG22 = 0.695(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0766e-01 1.V150 HG23 = 0.695(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0766e-01 1.V150 N = 110.282(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.6774e-02 1.P151 C = 176.148(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.9013e-01 1.P151 CA = 61.977(D), Expected = 63.33, Std = 1.5200, ChiSquare = 3.7340e-01 1.P151 CB = 34.097(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.6879e-02 1.P151 CG = 23.672(D), Expected = 27.17, Std = 1.0900, ChiSquare = 1.3312e-03 1.P151 CD = 50.306(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.8872e-01 1.P151 HA = 4.711(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.4598e-01 1.P151 HB2 = 1.043(D), Expected = 2.08, Std = 0.3500, ChiSquare = 3.0480e-03 1.P151 HG2 = 1.258(D), Expected = 1.93, Std = 0.3100, ChiSquare = 3.0178e-02 1.P151 HD2 = 3.419(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.0925e-01 1.A152 C = 174.989(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.9651e-01 1.A152 CA = 51.476(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.0068e-01 1.A152 CB = 24.706(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.8547e-03 1.A152 H = 8.116(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.8866e-01 1.A152 HA = 4.596(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.4508e-01 1.A152 HB1 = 1.497(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7181e-01 1.A152 HB2 = 1.497(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7181e-01 1.A152 HB3 = 1.497(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7181e-01 1.A152 N = 122.927(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.3179e-01 1.M153 C = 173.282(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.6556e-01 1.M153 CA = 55.244(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.9776e-01 1.M153 CB = 36.575(D), Expected = 32.99, Std = 2.2400, ChiSquare = 1.0950e-01 1.M153 CG = 31.913(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.3765e-01 1.M153 H = 8.333(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.0316e-01 1.M153 HA = 5.713(D), Expected = 4.41, Std = 0.4800, ChiSquare = 6.6359e-03 1.M153 HB2 = 2.038(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.8123e-01 1.M153 HG2 = 2.217(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.6191e-01 1.M153 N = 121.172(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.6183e-01 1.F154 C = 176.435(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.1002e-01 1.F154 CA = 55.993(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.1676e-01 1.F154 CB = 43.414(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.0136e-01 1.F154 CD1 = 131.076(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.6929e-01 1.F154 H = 9.499(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.1366e-01 1.F154 HA = 5.654(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.2417e-02 1.F154 HB3 = 2.684(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.3855e-01 1.F154 HD1 = 7.084(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.3829e-01 1.F154 N = 123.879(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.1203e-01 1.V155 C = 175.891(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.8658e-01 1.V155 CA = 60.728(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.3784e-01 1.V155 CB = 34.366(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.6073e-01 1.V155 CG2 = 21.983(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.4303e-01 1.V155 H = 9.462(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.0247e-02 1.V155 HA = 5.055(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.3586e-01 1.V155 HB = 1.747(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.6654e-01 1.V155 HG21 = 0.740(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V155 HG22 = 0.740(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V155 HG23 = 0.740(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V155 N = 123.377(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.2220e-01 1.N156 C = 174.176(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.4108e-01 1.N156 CA = 54.531(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.9810e-01 1.N156 CB = 37.205(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.7957e-01 1.N156 H = 10.238(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.5894e-03 1.N156 HA = 4.521(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.7896e-01 1.N156 HB2 = 2.680(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7496e-01 1.N156 HD21 = 7.438(D), Expected = 7.35, Std = 0.4800, ChiSquare = 8.5454e-01 1.N156 HD22 = 6.652(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.1929e-01 1.N156 N = 127.701(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.9523e-02 1.N156 ND2 = 113.508(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3392e-01 1.G157 C = 172.511(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.6976e-01 1.G157 CA = 46.238(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.0753e-01 1.G157 H = 9.231(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.6570e-01 1.G157 HA2 = 3.218(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.2110e-02 1.G157 N = 105.600(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9295e-01 1.K158 C = 174.350(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.5221e-01 1.K158 CA = 57.145(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.2937e-01 1.K158 CB = 36.746(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.6251e-02 1.K158 CG = 24.559(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.6958e-01 1.K158 CD = 29.151(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.5962e-01 1.K158 CE = 41.602(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.2542e-01 1.K158 H = 7.760(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.7358e-01 1.K158 HA = 4.373(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.1491e-01 1.K158 HB3 = 0.835(S), Expected = 1.74, Std = 0.2700, ChiSquare = 8.0273e-04 1.K158 HG3 = 0.778(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.1067e-02 1.K158 HD3 = 1.262(D), Expected = 1.60, Std = 0.2200, ChiSquare = 1.2445e-01 1.K158 HE2 = 2.652(D), Expected = 2.92, Std = 0.1900, ChiSquare = 1.5838e-01 1.K158 N = 114.989(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.0790e-01 1.Y159 C = 174.499(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.5072e-01 1.Y159 CA = 55.279(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.5602e-01 1.Y159 CB = 42.619(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.2668e-01 1.Y159 CD1 = 134.619(D), Expected = 132.77, Std = 1.1700, ChiSquare = 1.1403e-01 1.Y159 H = 7.872(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.3941e-01 1.Y159 HA = 5.689(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.8615e-02 1.Y159 HB3 = 2.819(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.5706e-01 1.Y159 HD1 = 6.939(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.7607e-01 1.Y159 N = 117.952(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.4092e-01 1.Q160 C = 175.423(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.4920e-01 1.Q160 CB = 30.303(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.4084e-01 1.Q160 CG = 32.341(D), Expected = 33.76, Std = 1.1100, ChiSquare = 2.0112e-01 1.Q160 H = 9.433(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.9789e-02 1.Q160 HA = 4.582(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7827e-01 1.Q160 HB2 = 1.558(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.9068e-02 1.Q160 HG2 = 2.134(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.9089e-01 1.Q160 HG3 = 2.134(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.9062e-01 1.Q160 N = 125.334(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.3048e-01 1.L161 C = 177.289(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7997e-01 1.L161 CA = 54.135(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.8569e-01 1.L161 CB = 39.598(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.4915e-01 1.L161 CG = 27.391(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.7858e-01 1.L161 CD1 = 23.429(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1682e-01 1.L161 H = 8.185(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4481e-01 1.L161 HA = 3.828(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.9519e-01 1.L161 HB3 = 1.080(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.2162e-01 1.L161 HG = 1.496(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.6616e-01 1.L161 HD11 = 0.190(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5500e-02 1.L161 HD12 = 0.190(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5500e-02 1.L161 HD13 = 0.190(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5500e-02 1.L161 N = 131.481(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.3628e-02 1.N162 C = 172.225(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.8921e-02 1.N162 CA = 55.204(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.7610e-01 1.N162 CB = 38.454(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.8894e-01 1.N162 H = 8.208(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3404e-01 1.N162 HA = 5.081(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.5359e-01 1.N162 HB2 = 2.053(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.4609e-02 1.N162 N = 118.959(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9426e-01 1.N162 ND2 = 120.115(S), Expected = 112.75, Std = 2.2300, ChiSquare = 9.5762e-04 1.P163 C = 177.521(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.0963e-01 1.P163 CA = 64.592(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.0639e-01 1.P163 CB = 31.945(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.3583e-01 1.P163 CG = 27.285(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.1598e-01 1.P163 CD = 50.492(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.6207e-01 1.P163 HA = 4.623(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.9919e-01 1.P163 HB2 = 2.284(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.5999e-01 1.P163 HG2 = 2.209(D), Expected = 1.93, Std = 0.3100, ChiSquare = 3.6812e-01 1.P163 HD2 = 4.083(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.1603e-01 1.Q164 C = 177.085(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.9105e-01 1.Q164 CA = 57.925(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.2662e-01 1.Q164 CB = 27.734(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.2371e-01 1.Q164 CG = 34.076(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.7589e-01 1.Q164 H = 7.872(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.5530e-01 1.Q164 HA = 4.048(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.1388e-01 1.Q164 HB2 = 1.950(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.8916e-01 1.Q164 HG2 = 2.284(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.9393e-01 1.Q164 HG3 = 2.284(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.8349e-01 1.Q164 HE21 = 7.406(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.1221e-01 1.Q164 HE22 = 6.873(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.3831e-01 1.Q164 N = 115.403(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.1262e-01 1.Q164 NE2 = 113.243(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.2472e-01 1.G165 C = 173.760(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.5334e-01 1.G165 CA = 44.515(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.3320e-01 1.G165 H = 7.793(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0872e-01 1.G165 HA2 = 4.167(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.9443e-01 1.G165 N = 107.208(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.2466e-01 1.M166 C = 174.470(D), Expected = 176.18, Std = 2.0900, ChiSquare = 4.1325e-01 1.M166 CA = 54.702(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.2779e-01 1.M166 CB = 34.050(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.3606e-01 1.M166 CG = 33.975(D), Expected = 32.01, Std = 1.2400, ChiSquare = 1.1304e-01 1.M166 CE = 18.795(D), Expected = 17.07, Std = 1.5800, ChiSquare = 2.7493e-01 1.M166 H = 7.296(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.0813e-01 1.M166 HA = 4.488(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.7091e-01 1.M166 HB2 = 2.193(D), Expected = 2.03, Std = 0.3400, ChiSquare = 6.3165e-01 1.M166 HG2 = 2.331(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.9927e-01 1.M166 HE1 = 1.692(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6688e-01 1.M166 HE2 = 1.692(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6688e-01 1.M166 HE3 = 1.692(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6688e-01 1.M166 N = 119.654(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.0280e-01 1.D167 C = 175.343(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.4584e-01 1.D167 CA = 53.703(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.2682e-01 1.D167 CB = 38.575(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.5478e-01 1.D167 H = 8.683(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.2016e-01 1.D167 HA = 4.551(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0300e-01 1.D167 HB2 = 2.584(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.0092e-01 1.D167 N = 120.312(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3022e-01 1.T168 C = 175.463(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.9998e-01 1.T168 CA = 61.116(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.6992e-01 1.T168 CB = 68.637(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.0251e-01 1.T168 CG2 = 21.101(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.8584e-01 1.T168 H = 7.813(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.9101e-01 1.T168 HA = 3.915(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.5620e-01 1.T168 HB = 4.107(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.4860e-01 1.T168 HG21 = 0.727(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2550e-02 1.T168 HG22 = 0.727(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2550e-02 1.T168 HG23 = 0.727(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2550e-02 1.T168 N = 113.121(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.2839e-01 1.S169 C = 174.159(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.8868e-01 1.S169 CA = 60.719(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.3419e-01 1.S169 CB = 62.932(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.5755e-01 1.S169 H = 8.239(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4460e-01 1.S169 HA = 4.062(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.9602e-01 1.S169 HB3 = 3.775(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.8118e-01 1.S169 N = 117.524(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2378e-01 1.N170 C = 175.238(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.8574e-01 1.N170 CA = 52.288(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.0544e-01 1.N170 CB = 40.157(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.8537e-01 1.N170 H = 7.132(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.5180e-02 1.N170 HA = 4.649(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.5348e-01 1.N170 HB2 = 2.632(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.6584e-01 1.N170 N = 117.762(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.7195e-01 1.M171 C = 177.500(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.2766e-01 1.M171 CA = 57.599(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.0432e-01 1.M171 CB = 32.224(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.3238e-01 1.M171 CG = 32.204(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.7568e-01 1.M171 H = 9.015(D), Expected = 8.26, Std = 0.6000, ChiSquare = 2.0827e-01 1.M171 HA = 4.408(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.9668e-01 1.M171 HB2 = 1.983(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.9005e-01 1.M171 HG2 = 2.338(D), Expected = 2.42, Std = 0.3500, ChiSquare = 8.1476e-01 1.M171 N = 123.581(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.2814e-01 1.D172 C = 178.632(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.0216e-01 1.D172 CA = 57.002(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.5474e-01 1.D172 CB = 38.332(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.1576e-01 1.D172 H = 8.152(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.8530e-01 1.D172 HA = 4.352(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.5703e-01 1.D172 HB2 = 2.771(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.4449e-01 1.D172 N = 119.544(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.7447e-01 1.V173 C = 177.662(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8249e-01 1.V173 CA = 65.721(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.5859e-01 1.V173 CB = 31.670(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.5373e-01 1.V173 CG2 = 21.444(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.0611e-01 1.V173 H = 7.654(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.4249e-01 1.V173 HA = 3.608(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.1564e-01 1.V173 HB = 1.925(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.6354e-01 1.V173 HG21 = 0.812(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6582e-01 1.V173 HG22 = 0.812(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6582e-01 1.V173 HG23 = 0.812(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6582e-01 1.V173 N = 121.768(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8998e-01 1.F174 C = 176.428(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.1248e-01 1.F174 CA = 61.456(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.8897e-01 1.F174 CB = 39.129(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.8037e-01 1.F174 CD1 = 132.302(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.4063e-01 1.F174 H = 8.234(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.6108e-01 1.F174 HA = 4.207(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.5802e-01 1.F174 HB3 = 3.062(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.4140e-01 1.F174 HD1 = 6.976(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.8642e-01 1.F174 N = 122.019(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0739e-01 1.V175 C = 177.636(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8867e-01 1.V175 CA = 66.935(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2014e-01 1.V175 CB = 31.333(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.3513e-01 1.V175 CG2 = 23.005(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.6332e-01 1.V175 H = 7.931(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.9208e-01 1.V175 HA = 2.924(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.9054e-02 1.V175 HB = 1.918(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.4637e-01 1.V175 HG21 = 0.977(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.2729e-01 1.V175 HG22 = 0.977(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.2729e-01 1.V175 HG23 = 0.977(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.2729e-01 1.V175 N = 116.903(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.5069e-01 1.Q176 C = 178.133(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.4985e-01 1.Q176 CA = 58.390(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.9507e-01 1.Q176 CB = 27.867(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.6727e-01 1.Q176 CG = 33.004(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.9582e-01 1.Q176 H = 7.170(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.5132e-02 1.Q176 HA = 3.842(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.3069e-01 1.Q176 HB2 = 1.986(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.9795e-01 1.Q176 HG2 = 2.270(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.5308e-01 1.Q176 HG3 = 2.270(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.4502e-01 1.Q176 HE21 = 7.523(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.2942e-01 1.Q176 HE22 = 6.649(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.9913e-01 1.Q176 N = 117.144(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.4560e-01 1.Q176 NE2 = 114.093(D), Expected = 111.87, Std = 1.7200, ChiSquare = 1.9620e-01 1.Q177 C = 179.728(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.9633e-02 1.Q177 CA = 59.269(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0723e-01 1.Q177 CB = 27.969(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.0230e-01 1.Q177 CG = 34.107(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.5457e-01 1.Q177 H = 8.709(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.0721e-01 1.Q177 HA = 3.973(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.9968e-01 1.Q177 HB2 = 2.129(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.5200e-01 1.Q177 HG2 = 2.190(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.3017e-01 1.Q177 HG3 = 2.190(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.3022e-01 1.Q177 HE21 = 7.365(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.8118e-01 1.Q177 HE22 = 6.895(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.7634e-01 1.Q177 N = 120.202(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3094e-01 1.Q177 NE2 = 111.121(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.6322e-01 1.Y178 C = 178.404(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.3116e-01 1.Y178 CA = 61.739(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.5048e-01 1.Y178 CB = 37.751(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.6760e-01 1.Y178 CD1 = 132.860(D), Expected = 132.77, Std = 1.1700, ChiSquare = 9.3868e-01 1.Y178 H = 8.866(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.5449e-01 1.Y178 HA = 3.457(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.6203e-02 1.Y178 HB3 = 2.638(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.0449e-01 1.Y178 HD1 = 6.424(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.1667e-02 1.Y178 N = 126.521(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.5306e-01 1.A179 C = 179.518(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.0386e-01 1.A179 CA = 55.635(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.0763e-01 1.A179 CB = 17.515(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.1396e-01 1.A179 H = 8.082(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4409e-01 1.A179 HA = 3.850(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.5143e-01 1.A179 HB1 = 1.164(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7437e-01 1.A179 HB2 = 1.164(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7437e-01 1.A179 HB3 = 1.164(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7437e-01 1.A179 N = 120.198(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.9172e-01 1.D180 C = 178.693(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.9010e-01 1.D180 CA = 56.648(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.3478e-01 1.D180 CB = 38.431(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.3060e-01 1.D180 H = 8.745(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.5325e-01 1.D180 HA = 4.261(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.0389e-01 1.D180 HB2 = 2.836(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.5549e-01 1.D180 N = 118.400(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.5996e-01 1.T181 C = 176.123(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.6842e-01 1.T181 CA = 67.368(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.6851e-02 1.T181 CB = 67.422(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.5679e-01 1.T181 CG2 = 21.161(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.2600e-01 1.T181 H = 8.217(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7041e-01 1.T181 HA = 3.974(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.1130e-01 1.T181 HB = 3.376(D), Expected = 4.17, Std = 0.3300, ChiSquare = 1.6126e-02 1.T181 HG21 = 0.732(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6078e-02 1.T181 HG22 = 0.732(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6078e-02 1.T181 HG23 = 0.732(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6078e-02 1.T181 N = 120.881(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.5027e-01 1.V182 C = 177.501(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.2217e-01 1.V182 CA = 67.732(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.6823e-02 1.V182 CB = 30.337(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.8126e-01 1.V182 CG2 = 23.185(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.1721e-01 1.V182 H = 7.703(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.8097e-01 1.V182 HA = 3.059(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.1176e-02 1.V182 HB = 2.014(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.1538e-01 1.V182 HG21 = 0.827(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2318e-01 1.V182 HG22 = 0.827(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2318e-01 1.V182 HG23 = 0.827(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2318e-01 1.V182 N = 121.613(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.1702e-01 1.K183 C = 178.257(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.1880e-01 1.K183 CA = 60.430(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.1369e-01 1.K183 CB = 31.485(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6347e-01 1.K183 CG = 24.355(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.3589e-01 1.K183 H = 7.683(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.9811e-01 1.K183 HA = 3.481(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.2944e-02 1.K183 HB3 = 1.757(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.4980e-01 1.K183 HG3 = 1.202(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.9710e-01 1.K183 HD3 = 1.555(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.3793e-01 1.K183 N = 120.694(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.2477e-01 1.Y184 C = 177.738(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.4004e-01 1.Y184 CA = 60.623(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.2060e-01 1.Y184 CB = 37.656(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.4108e-01 1.Y184 CD1 = 133.604(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.7596e-01 1.Y184 H = 7.772(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.5284e-01 1.Y184 HA = 3.815(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.4557e-01 1.Y184 HB3 = 2.355(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.1365e-01 1.Y184 HD1 = 6.472(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.2684e-01 1.Y184 N = 120.302(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.5860e-01 1.L185 C = 179.034(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0192e-01 1.L185 CA = 56.461(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.9296e-01 1.L185 CB = 41.861(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1124e-01 1.L185 CG = 25.519(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.5164e-01 1.L185 CD1 = 25.519(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.1530e-01 1.L185 H = 8.001(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2461e-01 1.L185 HA = 3.060(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.3435e-03 1.L185 HB3 = 0.639(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.4396e-02 1.L185 HG = 1.268(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.6336e-01 1.L185 HD11 = 0.096(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.9506e-02 1.L185 HD12 = 0.096(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.9506e-02 1.L185 HD13 = 0.096(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.9506e-02 1.L185 N = 118.437(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8011e-01 1.S186 C = 175.237(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.1980e-01 1.S186 CA = 62.114(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.0109e-01 1.S186 CB = 61.866(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.9130e-01 1.S186 H = 8.304(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6755e-01 1.S186 HA = 3.597(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.7279e-02 1.S186 HB3 = 3.685(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.4113e-01 1.S186 N = 114.866(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.8790e-01 1.E187 C = 175.584(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.0958e-01 1.E187 CA = 55.212(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.1316e-01 1.E187 CB = 28.511(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.8348e-01 1.E187 CG = 32.919(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.3290e-03 1.E187 H = 6.833(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.1171e-02 1.E187 HA = 4.196(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.9522e-01 1.E187 HB2 = 1.700(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.2756e-01 1.E187 HG2 = 2.189(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.9971e-01 1.E187 N = 118.790(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.8904e-01 1.K188 C = 175.752(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.5704e-01 1.K188 CA = 56.621(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8112e-01 1.K188 CB = 32.246(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5990e-01 1.K188 CG = 23.583(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.4742e-01 1.K188 CD = 28.576(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.2217e-01 1.K188 CE = 41.500(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.3435e-01 1.K188 H = 7.098(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8759e-02 1.K188 HA = 3.879(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.7420e-01 1.K188 HB3 = 1.508(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.9020e-01 1.K188 HG3 = 0.972(D), Expected = 1.35, Std = 0.2800, ChiSquare = 1.7702e-01 1.K188 HD3 = 0.906(D), Expected = 1.60, Std = 0.2200, ChiSquare = 1.6075e-03 1.K188 HE2 = 2.545(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.8418e-02 1.K188 N = 123.305(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.4974e-01 1.K189 C = 181.355(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8398e-02 1.K189 CA = 57.381(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4468e-01 1.K189 CB = 32.689(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5475e-01 1.K189 CG = 24.392(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.5942e-01 1.K189 CD = 28.342(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.6717e-01 1.K189 CE = 41.798(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.1067e-01 1.K189 H = 7.948(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8670e-01 1.K189 HA = 4.005(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.4699e-01 1.K189 HB3 = 1.687(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.4438e-01 1.K189 HG3 = 1.249(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.1831e-01 1.K189 HD3 = 1.505(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.6587e-01 1.K189 HE2 = 2.832(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.4325e-01 1.K189 N = 129.360(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.7507e-02