Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.449(D) CA :: 63.529(D) CB :: 32.360(D) CG :: 27.092(D) CD :: 49.673(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 :: 4.470(D) HB2 :: 1.984(D) HB3 :: 2.301(D) HG2 :: 2.029(D) HG3 :: 2.029(D) HD2 :: 3.570(D) HD3 :: 3.595(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.G3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 174.074(D) CA :: 45.349(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.567(D) HA2 :: 3.954(D) HA3 :: 3.954(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.785(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.75 E 0.24 C Shift Assignments>> C :: 175.705(D) CA :: 55.885(D) CB :: 29.742(D) CG :: 33.947(D) CD :: 180.587(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 :: 8.115(D) HA :: 4.358(D) HB2 :: 1.985(D) HB3 :: 2.091(D) HG2 :: 2.328(D) HG3 :: 2.328(D) HE21 :: 6.818(D) HE22 :: 7.482(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 :: 119.371(D) NE2 :: 111.992(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.73 D 0.26 C Shift Assignments>> C :: 174.656(D) CA :: 53.355(D) CB :: 38.882(D) CG :: 177.134(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 :: 8.498(D) HA :: 4.707(D) HB2 :: 2.726(D) HB3 :: 2.796(D) HD21 :: 6.871(D) HD22 :: 7.527(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 :: 120.188(D) ND2 :: 112.955(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> CA :: 59.870(D) CB :: 32.610(D) CG1 :: 20.391(D) CG2 :: 20.391(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 :: 7.987(D) HA :: 4.410(D) HB :: 2.065(D) HG11 :: 0.911(D) HG12 :: 0.911(D) HG13 :: 0.911(D) HG21 :: 0.942(D) HG22 :: 0.942(D) HG23 :: 0.942(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 :: 121.592(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.94 A 0.04 C Shift Assignments>> C :: 176.051(D) CA :: 62.780(D) CB :: 34.487(D) CG :: 24.858(D) CD :: 50.203(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 :: 4.712(D) HB2 :: 2.106(D) HB3 :: 2.379(D) HG2 :: 1.859(D) HG3 :: 1.928(D) HD2 :: 3.545(D) HD3 :: 3.545(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.R8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.78 G 0.12 K 0.08 C Shift Assignments>> C :: 176.357(D) CA :: 56.468(D) CB :: 30.930(D) CG :: 27.137(D) CD :: 43.434(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.536(D) HA :: 4.303(D) HB2 :: 1.802(D) HB3 :: 1.802(D) HG2 :: 1.673(D) HG3 :: 1.673(D) HD2 :: 3.209(D) HD3 :: 3.209(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.447(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.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.76 Q 0.1 K 0.08 I 0.03 HN Overlap>> 1.D18 1.D18 C Shift Assignments>> C :: 176.536(D) CA :: 56.497(D) CB :: 30.556(D) CG :: 36.259(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 :: 8.444(D) HA :: 4.364(D) HB2 :: 1.950(D) HB3 :: 2.037(D) HG2 :: 2.242(D) HG3 :: 2.242(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 :: 122.061(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.443(D) CA :: 61.995(D) CB :: 69.854(D) CG2 :: 21.818(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 :: 8.232(D) HA :: 4.316(D) HB :: 4.190(D) HG21 :: 1.193(D) HG22 :: 1.193(D) HG23 :: 1.193(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 :: 116.334(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.76 R 0.21 G 0.01 HN Overlap>> 1.E14 1.E14 C Shift Assignments>> C :: 176.303(D) CA :: 56.290(D) CB :: 33.124(D) CG :: 24.662(D) CD :: 28.974(D) CE :: 42.246(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 :: 8.284(D) HA :: 4.331(D) HB2 :: 1.748(D) HB3 :: 1.815(D) HG2 :: 1.426(D) HG3 :: 1.426(D) HD2 :: 1.685(D) HD3 :: 1.685(D) HE2 :: 2.997(D) HE3 :: 2.997(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.115(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.76 R 0.21 G 0.01 C Shift Assignments>> C :: 176.276(D) CA :: 56.297(D) CB :: 33.148(D) CG :: 24.709(D) CD :: 28.967(D) CE :: 42.265(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 :: 8.300(D) HA :: 4.292(D) HB2 :: 1.738(D) HB3 :: 1.806(D) HG2 :: 1.427(D) HG3 :: 1.427(D) HD2 :: 1.674(D) HD3 :: 1.674(D) HE2 :: 2.999(D) HE3 :: 2.999(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 :: 123.310(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.77 R 0.2 G 0.01 C Shift Assignments>> C :: 176.190(D) CA :: 56.184(D) CB :: 33.183(D) CG :: 24.708(D) CD :: 29.029(D) CE :: 42.264(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 :: 8.353(D) HA :: 4.311(D) HB2 :: 1.723(D) HB3 :: 1.796(D) HG2 :: 1.427(D) HG3 :: 1.427(D) HD2 :: 1.723(D) HD3 :: 1.723(D) HE2 :: 2.999(D) HE3 :: 2.999(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 :: 123.509(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.68 K 0.14 Q 0.14 I 0.01 HN Overlap>> 1.K11 1.K11 C Shift Assignments>> CA :: 54.447(D) CB :: 29.949(D) CG :: 36.128(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 :: 8.368(D) HA :: 4.582(D) HB2 :: 1.879(D) HB3 :: 2.032(D) HG2 :: 2.287(D) HG3 :: 2.283(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 :: 124.084(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.903(D) CA :: 62.868(D) CB :: 32.169(D) CG :: 27.493(D) CD :: 50.694(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 :: 4.453(D) HB2 :: 1.858(D) HB3 :: 2.266(D) HG2 :: 2.034(D) HG3 :: 2.034(D) HD2 :: 3.697(D) HD3 :: 3.813(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 0.99 C Shift Assignments>> C :: 176.408(D) CA :: 62.577(D) CB :: 32.501(D) CG1 :: 21.179(D) CG2 :: 21.179(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 :: 8.287(D) HA :: 4.024(D) HB :: 2.033(D) HG11 :: 0.957(D) HG12 :: 0.957(D) HG13 :: 0.957(D) HG21 :: 0.957(D) HG22 :: 0.957(D) HG23 :: 0.957(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 :: 121.078(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.72 R 0.13 Q 0.12 C Shift Assignments>> C :: 176.681(D) CA :: 56.487(D) CB :: 33.248(D) CG :: 25.190(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 :: 8.331(D) HA :: 4.311(D) HB2 :: 1.777(D) HB3 :: 1.899(D) HG2 :: 1.494(D) HG3 :: 1.494(D) HD2 :: 1.710(D) HD3 :: 1.710(D) HE2 :: 3.013(D) HE3 :: 3.013(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 :: 125.533(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 L 0.22 F 0.16 K 0.16 Y 0.13 N 0.04 R 0.01 I 0.01 HN Overlap>> 1.E9 1.E9 C Shift Assignments>> C :: 177.023(D) CA :: 55.905(D) CB :: 41.123(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 :: 8.446(D) HA :: 4.451(D) HB2 :: 2.692(D) HB3 :: 2.723(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 :: 122.048(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 I 0.03 V 0.01 L 0.01 C Shift Assignments>> C :: 179.948(D) CA :: 54.963(D) CB :: 18.899(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.404(D) HA :: 4.110(D) HB1 :: 1.465(D) HB2 :: 1.465(D) HB3 :: 1.465(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.247(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 178.118(D) CA :: 65.035(D) CB :: 31.709(D) CG1 :: 20.786(D) CG2 :: 21.932(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 :: 7.764(D) HA :: 3.872(D) HB :: 2.177(D) HG11 :: 0.902(D) HG12 :: 0.902(D) HG13 :: 0.902(D) HG21 :: 1.015(D) HG22 :: 1.015(D) HG23 :: 1.015(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 :: 118.231(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.98 C Shift Assignments>> C :: 178.973(D) CA :: 58.103(D) CB :: 41.419(D) CG :: 25.055(D) CD1 :: 23.674(D) CD2 :: 25.094(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 :: 7.800(D) HA :: 3.955(D) HB2 :: 1.583(D) HB3 :: 1.848(D) HG :: 1.468(D) HD11 :: 0.787(D) HD12 :: 0.787(D) HD13 :: 0.787(D) HD21 :: 0.876(D) HD22 :: 0.876(D) HD23 :: 0.876(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.138(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.62 R 0.35 G 0.01 C Shift Assignments>> C :: 179.338(D) CA :: 58.781(D) CB :: 31.960(D) CG :: 24.743(D) CD :: 28.598(D) CE :: 42.421(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 :: 8.004(D) HA :: 4.191(D) HB2 :: 1.928(D) HB3 :: 1.929(D) HG2 :: 1.545(D) HG3 :: 1.545(D) HD2 :: 1.722(D) HD3 :: 1.722(D) HE2 :: 3.029(D) HE3 :: 3.029(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 :: 118.124(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.53 I 0.29 K 0.11 Q 0.05 C Shift Assignments>> C :: 179.767(D) CA :: 59.499(D) CB :: 29.282(D) CG :: 36.233(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 :: 7.843(D) HA :: 4.185(D) HB2 :: 2.223(D) HB3 :: 2.223(D) HG2 :: 2.456(D) HG3 :: 2.309(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 :: 120.631(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.81 G 0.09 K 0.08 C Shift Assignments>> C :: 178.589(D) CA :: 58.627(D) CB :: 30.311(D) CG :: 26.919(D) CD :: 43.214(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.186(D) HA :: 4.212(D) HB2 :: 1.676(D) HB3 :: 1.676(D) HG2 :: 1.760(D) HG3 :: 1.825(D) HD2 :: 2.940(D) HD3 :: 3.072(D) HE :: 7.640(D) HH11 :: 6.679(D) HH12 :: 6.679(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.756(D) NE :: 84.296(D) NH1 :: 72.729(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.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.81 E 0.17 C Shift Assignments>> C :: 178.430(D) CA :: 60.992(D) CB :: 30.443(D) CG :: 38.244(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 :: 8.684(D) HA :: 3.760(D) HB2 :: 2.241(D) HB3 :: 2.374(D) HG2 :: 2.192(D) HG3 :: 2.445(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 :: 120.073(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.014(D) CA :: 61.868(D) CB :: 62.803(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.105(D) HA :: 4.296(D) HB2 :: 4.086(D) HB3 :: 4.086(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.257(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 178.516(D) CA :: 61.715(D) CB :: 38.147(D) CD1 :: 133.199(D) CD2 :: 133.199(D) CE1 :: 118.055(D) CE2 :: 118.055(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 :: 8.117(D) HA :: 4.310(D) HB2 :: 3.184(D) HB3 :: 3.334(D) HD1 :: 7.040(D) HD2 :: 7.040(D) HE1 :: 6.703(D) HE2 :: 6.703(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 :: 122.581(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.7 R 0.25 G 0.03 C Shift Assignments>> C :: 178.751(D) CA :: 57.796(D) CB :: 42.611(D) CG :: 27.057(D) CD1 :: 26.418(D) CD2 :: 23.650(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 :: 8.471(D) HA :: 4.045(D) HB2 :: 1.568(D) HB3 :: 2.225(D) HG :: 2.223(D) HD11 :: 0.890(D) HD12 :: 0.890(D) HD13 :: 0.890(D) HD21 :: 0.999(D) HD22 :: 0.999(D) HD23 :: 0.999(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.531(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.63 E 0.36 C Shift Assignments>> C :: 179.462(D) CA :: 59.264(D) CB :: 28.118(D) CG :: 34.746(D) CD :: 180.392(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 :: 8.779(D) HA :: 4.654(D) HB2 :: 2.268(D) HB3 :: 2.430(D) HG2 :: 2.686(D) HG3 :: 2.878(D) HE21 :: 6.881(D) HE22 :: 7.398(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 :: 120.732(D) NE2 :: 109.974(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.74 D 0.25 C Shift Assignments>> C :: 176.665(D) CA :: 55.994(D) CB :: 38.721(D) CG :: 176.419(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 :: 7.794(D) HA :: 4.487(D) HB2 :: 2.813(D) HB3 :: 2.875(D) HD21 :: 6.927(D) HD22 :: 7.628(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.823(D) ND2 :: 113.604(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 177.113(D) CA :: 61.169(D) CB :: 39.257(D) CD1 :: 132.591(D) CD2 :: 132.591(D) CE1 :: 118.135(D) CE2 :: 118.135(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 :: 8.283(D) HA :: 3.909(D) HB2 :: 2.530(D) HB3 :: 2.552(D) HD1 :: 6.077(D) HD2 :: 6.077(D) HE1 :: 6.429(D) HE2 :: 6.429(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.842(D) Ave N Shift Values>> N :: 120.52(4.2) 1.F32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 Y 0.47 C Shift Assignments>> C :: 176.362(D) CA :: 59.752(D) CB :: 40.571(D) CD1 :: 131.921(D) CD2 :: 131.921(D) CE1 :: 130.577(D) CE2 :: 130.577(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 :: 8.543(D) HA :: 4.284(D) HB2 :: 2.819(D) HB3 :: 3.182(D) HD1 :: 7.436(D) HD2 :: 7.436(D) HE1 :: 7.320(D) HE2 :: 7.320(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 111.584(D) Ave N Shift Values>> N :: 120.45(4.18) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.89 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 174.292(D) CA :: 47.378(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.022(D) HA2 :: 3.857(D) HA3 :: 4.039(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.135(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.72 A 0.27 C Shift Assignments>> C :: 172.091(D) CA :: 58.320(D) CB :: 69.937(D) CG2 :: 19.253(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 :: 7.648(D) HA :: 4.698(D) HB :: 4.019(D) HG21 :: 1.136(D) HG22 :: 1.136(D) HG23 :: 1.136(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 :: 110.209(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.178(D) CA :: 64.356(D) CB :: 69.739(D) CG2 :: 22.701(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 :: 7.738(D) HA :: 4.072(D) HB :: 3.990(D) HG21 :: 1.206(D) HG22 :: 1.206(D) HG23 :: 1.206(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 :: 117.367(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 174.268(D) CA :: 60.267(D) CB :: 35.693(D) CG1 :: 21.453(D) CG2 :: 21.991(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 :: 7.677(D) HA :: 5.183(D) HB :: 1.946(D) HG11 :: 0.865(D) HG12 :: 0.865(D) HG13 :: 0.865(D) HG21 :: 1.016(D) HG22 :: 1.016(D) HG23 :: 1.016(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 :: 125.682(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.36 D 0.33 N 0.29 C Shift Assignments>> C :: 174.391(D) CA :: 51.362(D) CB :: 42.862(D) CG :: 175.930(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 :: 8.850(D) HA :: 5.308(D) HB2 :: 2.583(D) HB3 :: 2.583(D) HD21 :: 6.888(D) HD22 :: 7.918(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 :: 121.682(D) ND2 :: 114.619(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 174.621(D) CA :: 61.969(D) CB :: 38.014(D) CG1 :: 27.893(D) CG2 :: 18.129(D) CD1 :: 13.623(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 :: 10.027(D) HA :: 4.663(D) HB :: 1.857(D) HG12 :: 1.687(D) HG13 :: 1.721(D) HG21 :: 0.841(D) HG22 :: 0.841(D) HG23 :: 0.841(D) HD11 :: 0.830(D) HD12 :: 0.830(D) HD13 :: 0.830(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 :: 124.323(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.87 R 0.1 G 0.01 C Shift Assignments>> C :: 175.179(D) CA :: 54.560(D) CB :: 34.352(D) CG :: 24.609(D) CD :: 29.239(D) CE :: 42.079(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 :: 8.888(D) HA :: 4.643(D) HB2 :: 1.639(D) HB3 :: 1.737(D) HG2 :: 1.253(D) HG3 :: 1.253(D) HD2 :: 1.479(D) HD3 :: 1.574(D) HE2 :: 2.787(D) HE3 :: 2.850(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 :: 128.142(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.65 G 0.26 K 0.07 C Shift Assignments>> C :: 175.222(D) CA :: 56.001(D) CB :: 33.106(D) CG :: 27.230(D) CD :: 43.845(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.699(D) HA :: 4.709(D) HB2 :: 1.579(D) HB3 :: 1.921(D) HG2 :: 1.575(D) HG3 :: 1.575(D) HD2 :: 3.063(D) HD3 :: 3.233(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 :: 123.331(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.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.75 E 0.24 C Shift Assignments>> C :: 175.057(D) CA :: 55.315(D) CB :: 29.930(D) CG :: 34.163(D) CD :: 180.406(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 :: 8.556(D) HA :: 4.543(D) HB2 :: 1.935(D) HB3 :: 2.118(D) HG2 :: 2.247(D) HG3 :: 2.247(D) HE21 :: 6.731(D) HE22 :: 7.434(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 124.872(D) NE2 :: 111.393(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.64 R 0.33 G 0.02 C Shift Assignments>> C :: 176.537(D) CA :: 59.159(D) CB :: 31.047(D) CG :: 25.410(D) CD :: 29.108(D) CE :: 42.406(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 :: 8.662(D) HA :: 3.954(D) HB2 :: 1.891(D) HB3 :: 2.058(D) HG2 :: 1.451(D) HG3 :: 1.451(D) HD2 :: 1.739(D) HD3 :: 1.739(D) HE2 :: 3.020(D) HE3 :: 3.020(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 :: 121.902(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.73 R 0.24 G 0.01 C Shift Assignments>> C :: 174.955(D) CA :: 57.449(D) CB :: 33.011(D) CG :: 25.164(D) CD :: 29.333(D) CE :: 42.264(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 :: 8.358(D) HA :: 4.250(D) HB2 :: 2.003(D) HB3 :: 2.003(D) HG2 :: 1.451(D) HG3 :: 1.451(D) HD2 :: 1.733(D) HD3 :: 1.733(D) HE2 :: 3.033(D) HE3 :: 3.033(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 :: 117.694(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.89 R 0.04 A 0.03 G 0.02 C Shift Assignments>> C :: 174.277(D) CA :: 54.823(D) CB :: 34.703(D) CG :: 23.770(D) CD :: 29.636(D) CE :: 42.186(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 :: 7.435(D) HA :: 4.418(D) HB2 :: 1.765(D) HB3 :: 1.820(D) HG2 :: 1.185(D) HG3 :: 1.338(D) HD2 :: 1.643(D) HD3 :: 1.643(D) HE2 :: 2.895(D) HE3 :: 2.895(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 :: 115.637(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 L 0.13 R 0.02 F 0.01 C Shift Assignments>> C :: 171.842(D) CA :: 45.086(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.482(D) HA2 :: 3.292(D) HA3 :: 3.878(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.846(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.79 R 0.16 G 0.02 A 0.01 C Shift Assignments>> C :: 174.904(D) CA :: 54.859(D) CB :: 35.991(D) CG :: 24.402(D) CD :: 29.815(D) CE :: 41.991(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 :: 8.431(D) HA :: 5.090(D) HB2 :: 1.350(D) HB3 :: 1.578(D) HG2 :: 1.162(D) HG3 :: 1.162(D) HD2 :: 1.430(D) HD3 :: 1.430(D) HE2 :: 2.733(D) HE3 :: 2.733(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 :: 116.976(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.010(D) CA :: 61.087(D) CB :: 40.102(D) CG1 :: 27.983(D) CG2 :: 17.140(D) CD1 :: 14.206(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.212(D) HA :: 4.570(D) HB :: 1.731(D) HG12 :: 0.837(D) HG13 :: 1.796(D) HG21 :: 0.655(D) HG22 :: 0.655(D) HG23 :: 0.655(D) HD11 :: 0.622(D) HD12 :: 0.622(D) HD13 :: 0.622(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.080(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.95 Q 0.03 C Shift Assignments>> C :: 175.129(D) CA :: 54.196(D) CB :: 32.642(D) CG :: 36.754(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 :: 9.284(D) HA :: 5.281(D) HB2 :: 1.678(D) HB3 :: 2.156(D) HG2 :: 1.907(D) HG3 :: 2.184(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 :: 125.509(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.871(D) CA :: 60.614(D) CB :: 40.354(D) CG1 :: 26.945(D) CG2 :: 17.722(D) CD1 :: 13.846(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.128(D) HA :: 4.475(D) HB :: 1.632(D) HG12 :: 1.354(D) HG13 :: 0.544(D) HG21 :: 0.472(D) HG22 :: 0.472(D) HG23 :: 0.472(D) HD11 :: 0.203(D) HD12 :: 0.203(D) HD13 :: 0.203(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 :: 124.193(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.93 I 0.04 C Shift Assignments>> C :: 175.141(D) CA :: 57.137(D) CB :: 31.766(D) CG :: 37.348(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 :: 8.312(D) HA :: 4.499(D) HB2 :: 1.774(D) HB3 :: 1.878(D) HG2 :: 1.782(D) HG3 :: 2.168(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 :: 126.368(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.98 G 0.01 C Shift Assignments>> C :: 174.402(D) CA :: 55.693(D) CB :: 41.895(D) CD1 :: 133.066(D) CD2 :: 133.066(D) CE1 :: 131.199(D) CE2 :: 131.199(D) CZ :: 129.021(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 :: 7.781(D) HA :: 4.947(D) HB2 :: 2.704(D) HB3 :: 3.012(D) HD1 :: 6.928(D) HD2 :: 6.928(D) HE1 :: 6.922(D) HE2 :: 6.922(D) HZ :: 6.772(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.406(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 Y 0.47 C Shift Assignments>> C :: 174.497(D) CA :: 58.705(D) CB :: 40.370(D) CD1 :: 131.803(D) CD2 :: 131.803(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 :: 9.375(D) HA :: 4.807(D) HB2 :: 2.986(D) HB3 :: 3.453(D) HD1 :: 7.353(D) HD2 :: 7.353(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.503(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.94 T 0.05 C Shift Assignments>> CA :: 57.423(D) CB :: 66.080(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.096(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.575(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.85 D 0.14 C Shift Assignments>> C :: 177.202(D) CA :: 56.389(D) CB :: 37.887(D) CG :: 176.119(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> HA :: 4.438(D) HB2 :: 2.825(D) HB3 :: 2.872(D) HD21 :: 7.715(D) HD22 :: 6.991(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> ND2 :: 112.688(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.74 E 0.22 K 0.02 C Shift Assignments>> C :: 179.358(D) CA :: 60.461(D) CB :: 28.639(D) CG :: 37.391(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 :: 8.851(D) HA :: 4.112(D) HB2 :: 1.990(D) HB3 :: 2.144(D) HG2 :: 2.331(D) HG3 :: 2.508(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 :: 120.508(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.26 L 0.23 K 0.18 F 0.12 Y 0.08 D 0.08 G 0.01 C Shift Assignments>> C :: 177.593(D) CA :: 57.080(D) CB :: 42.713(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 :: 8.111(D) HA :: 4.551(D) HB2 :: 2.917(D) HB3 :: 3.091(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 :: 121.532(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.94 A 0.05 C Shift Assignments>> C :: 177.532(D) CA :: 58.157(D) CB :: 39.782(D) CG :: 26.137(D) CD1 :: 21.950(D) CD2 :: 25.416(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 :: 7.511(D) HA :: 3.506(D) HB2 :: 0.529(D) HB3 :: 1.726(D) HG :: 1.143(D) HD11 :: 0.044(D) HD12 :: 0.044(D) HD13 :: 0.044(D) HD21 :: 0.410(D) HD22 :: 0.410(D) HD23 :: 0.410(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.661(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.3 L 0.11 D 0.1 I 0.08 K 0.04 N 0.01 C Shift Assignments>> C :: 178.536(D) CA :: 57.681(D) CB :: 40.233(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 :: 7.936(D) HA :: 4.200(D) HB2 :: 2.627(D) HB3 :: 2.681(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.890(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.81 G 0.1 K 0.08 C Shift Assignments>> C :: 178.875(D) CA :: 59.481(D) CB :: 30.431(D) CG :: 27.241(D) CD :: 43.195(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 :: 7.810(D) HA :: 4.047(D) HB2 :: 1.954(D) HB3 :: 2.326(D) HG2 :: 1.484(D) HG3 :: 1.735(D) HD2 :: 3.209(D) HD3 :: 3.468(D) HE :: 7.415(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.949(D) NE :: 82.594(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.I60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.E62 1.E62 C Shift Assignments>> C :: 177.648(D) CA :: 65.852(D) CB :: 38.398(D) CG1 :: 30.001(D) CG2 :: 17.265(D) CD1 :: 14.610(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 :: 8.183(D) HA :: 3.719(D) HB :: 1.833(D) HG12 :: 1.028(D) HG13 :: 1.028(D) HG21 :: 0.702(D) HG22 :: 0.702(D) HG23 :: 0.702(D) HD11 :: 0.795(D) HD12 :: 0.795(D) HD13 :: 0.795(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 :: 120.781(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.98 C Shift Assignments>> C :: 180.276(D) CA :: 58.054(D) CB :: 40.463(D) CG :: 27.216(D) CD1 :: 23.053(D) CD2 :: 25.332(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 :: 8.443(D) HA :: 3.948(D) HB2 :: 1.366(D) HB3 :: 1.895(D) HG :: 1.762(D) HD11 :: 0.735(D) HD12 :: 0.735(D) HD13 :: 0.735(D) HD21 :: 0.730(D) HD22 :: 0.730(D) HD23 :: 0.730(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 :: 118.234(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.52 I 0.28 K 0.12 Q 0.06 HN Overlap>> 1.I60 1.I60 C Shift Assignments>> C :: 179.163(D) CA :: 59.412(D) CB :: 29.174(D) CG :: 36.178(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 :: 8.091(D) HA :: 4.009(D) HB2 :: 2.137(D) HB3 :: 2.137(D) HG2 :: 2.245(D) HG3 :: 2.353(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 :: 120.804(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.77 R 0.19 G 0.02 C Shift Assignments>> C :: 179.248(D) CA :: 57.498(D) CB :: 42.244(D) CG :: 26.869(D) CD1 :: 23.244(D) CD2 :: 26.086(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 :: 7.775(D) HA :: 4.179(D) HB2 :: 1.631(D) HB3 :: 2.156(D) HG :: 1.811(D) HD11 :: 0.675(D) HD12 :: 0.675(D) HD13 :: 0.675(D) HD21 :: 0.770(D) HD22 :: 0.770(D) HD23 :: 0.770(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 :: 120.094(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.85 R 0.11 G 0.01 A 0.01 C Shift Assignments>> C :: 177.220(D) CA :: 55.861(D) CB :: 42.177(D) CG :: 26.529(D) CD1 :: 26.243(D) CD2 :: 23.735(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 :: 7.794(D) HA :: 4.393(D) HB2 :: 1.456(D) HB3 :: 1.878(D) HG :: 2.088(D) HD11 :: 0.851(D) HD12 :: 0.851(D) HD13 :: 0.851(D) HD21 :: 1.062(D) HD22 :: 1.062(D) HD23 :: 1.062(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 :: 118.013(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.509(D) CA :: 59.397(D) CB :: 64.257(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.679(D) HA :: 4.379(D) HB2 :: 3.816(D) HB3 :: 3.873(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.607(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.63 K 0.15 Q 0.12 I 0.07 C Shift Assignments>> C :: 176.625(D) CA :: 57.157(D) CB :: 29.826(D) CG :: 36.105(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 :: 8.089(D) HA :: 4.248(D) HB2 :: 1.985(D) HB3 :: 2.060(D) HG2 :: 2.288(D) HG3 :: 2.337(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 :: 121.689(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.79 G 0.11 K 0.09 C Shift Assignments>> C :: 176.241(D) CA :: 56.057(D) CB :: 31.040(D) CG :: 27.100(D) CD :: 43.383(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.124(D) HA :: 4.370(D) HB2 :: 1.798(D) HB3 :: 1.941(D) HG2 :: 1.676(D) HG3 :: 1.673(D) HD2 :: 3.193(D) HD3 :: 3.192(D) HE :: 7.191(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.340(D) NE :: 84.901(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.E68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.75 Q 0.1 K 0.09 I 0.04 C Shift Assignments>> C :: 175.674(D) CA :: 56.761(D) CB :: 30.484(D) CG :: 36.253(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 :: 8.301(D) HA :: 4.336(D) HB2 :: 1.967(D) HB3 :: 2.105(D) HG2 :: 2.282(D) HG3 :: 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 :: 122.059(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 60.030(D) CB :: 64.900(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.928(D) HA :: 4.256(D) HB2 :: 3.842(D) HB3 :: 3.842(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 122.374(D) Ave N Shift Values>> N :: 116.28(3.52) ########################################################################### Overall Results: #Consistent: 1 #Clerical: 68 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 68 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 321 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 515 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 75 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 C = 177.449(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.4343e-01 1.P2 CA = 63.529(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.9584e-01 1.P2 CB = 32.360(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.6559e-01 1.P2 CG = 27.092(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.4295e-01 1.P2 CD = 49.673(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.1341e-01 1.P2 HA = 4.470(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.3201e-01 1.P2 HB2 = 1.984(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.8386e-01 1.P2 HB3 = 2.301(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.0309e-01 1.P2 HG2 = 2.029(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4946e-01 1.P2 HG3 = 2.029(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9586e-01 1.P2 HD2 = 3.570(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.1920e-01 1.P2 HD3 = 3.595(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.6932e-01 1.G3 C = 174.074(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.1359e-01 1.G3 CA = 45.349(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.9940e-01 1.G3 H = 8.567(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1540e-01 1.G3 HA2 = 3.954(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.6551e-01 1.G3 HA3 = 3.954(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.8396e-01 1.G3 N = 109.785(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7629e-01 1.Q4 C = 175.705(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.5637e-01 1.Q4 CA = 55.885(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.4890e-01 1.Q4 CB = 29.742(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.6166e-01 1.Q4 CG = 33.947(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.6621e-01 1.Q4 CD = 180.587(D), Expected = 179.69, Std = 1.2900, ChiSquare = 4.8684e-01 1.Q4 H = 8.115(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.5875e-01 1.Q4 HA = 4.358(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.4148e-01 1.Q4 HB2 = 1.985(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.9486e-01 1.Q4 HB3 = 2.091(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.9983e-01 1.Q4 HG2 = 2.328(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.7636e-01 1.Q4 HG3 = 2.328(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.9575e-01 1.Q4 HE21 = 6.818(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.4836e-01 1.Q4 HE22 = 7.482(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.9372e-01 1.Q4 N = 119.371(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.8537e-01 1.Q4 NE2 = 111.992(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.4345e-01 1.N5 C = 174.656(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.3159e-01 1.N5 CA = 53.355(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.2161e-01 1.N5 CB = 38.882(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0955e-01 1.N5 CG = 177.134(D), Expected = 176.76, Std = 1.3800, ChiSquare = 7.8638e-01 1.N5 H = 8.498(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.0197e-01 1.N5 HA = 4.707(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.1814e-01 1.N5 HB2 = 2.726(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.8642e-01 1.N5 HB3 = 2.796(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.8914e-01 1.N5 HD21 = 6.871(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.1832e-01 1.N5 HD22 = 7.527(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.2965e-01 1.N5 N = 120.188(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.5492e-01 1.N5 ND2 = 112.955(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.2676e-01 1.V6 CA = 59.870(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5962e-01 1.V6 CB = 32.610(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.4655e-01 1.V6 CG1 = 20.391(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.1904e-01 1.V6 CG2 = 20.391(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.7749e-01 1.V6 H = 7.987(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.5110e-01 1.V6 HA = 4.410(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.0446e-01 1.V6 HB = 2.065(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.9053e-01 1.V6 HG11 = 0.911(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5539e-01 1.V6 HG12 = 0.911(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5539e-01 1.V6 HG13 = 0.911(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5539e-01 1.V6 HG21 = 0.942(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1205e-01 1.V6 HG22 = 0.942(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1205e-01 1.V6 HG23 = 0.942(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1205e-01 1.V6 N = 121.592(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.2069e-01 1.P7 C = 176.051(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.4343e-01 1.P7 CA = 62.780(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.1747e-01 1.P7 CB = 34.487(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.5434e-02 1.P7 CG = 24.858(D), Expected = 27.17, Std = 1.0900, ChiSquare = 3.3913e-02 1.P7 CD = 50.203(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.0592e-01 1.P7 HA = 4.712(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.4443e-01 1.P7 HB2 = 2.106(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.4078e-01 1.P7 HB3 = 2.379(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.9244e-01 1.P7 HG2 = 1.859(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.1884e-01 1.P7 HG3 = 1.928(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.3238e-01 1.P7 HD2 = 3.545(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.6418e-01 1.P7 HD3 = 3.545(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.6763e-01 1.R8 C = 176.357(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.7917e-01 1.R8 CA = 56.468(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9598e-01 1.R8 CB = 30.930(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9998e-01 1.R8 CG = 27.137(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.5149e-01 1.R8 CD = 43.434(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.5552e-01 1.R8 H = 8.536(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.2750e-01 1.R8 HA = 4.303(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.9480e-01 1.R8 HB2 = 1.802(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.6455e-01 1.R8 HB3 = 1.802(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.8076e-01 1.R8 HG2 = 1.673(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.0285e-01 1.R8 HG3 = 1.673(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.4651e-01 1.R8 HD2 = 3.209(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.1076e-01 1.R8 HD3 = 3.209(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.7505e-01 1.R8 N = 121.447(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.6044e-01 1.E9 C = 176.536(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.6400e-01 1.E9 CA = 56.497(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.9374e-01 1.E9 CB = 30.556(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.5091e-01 1.E9 CG = 36.259(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0036e-01 1.E9 H = 8.444(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.4679e-01 1.E9 HA = 4.364(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.8097e-01 1.E9 HB2 = 1.950(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.3888e-01 1.E9 HB3 = 2.037(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.3808e-01 1.E9 HG2 = 2.242(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.9393e-01 1.E9 HG3 = 2.242(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.7099e-01 1.E9 N = 122.061(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.8937e-01 1.T10 C = 174.443(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.5605e-01 1.T10 CA = 61.995(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3077e-01 1.T10 CB = 69.854(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3936e-01 1.T10 CG2 = 21.818(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.0921e-01 1.T10 H = 8.232(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.8971e-01 1.T10 HA = 4.316(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.6418e-01 1.T10 HB = 4.190(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.5167e-01 1.T10 HG21 = 1.193(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1775e-01 1.T10 HG22 = 1.193(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1775e-01 1.T10 HG23 = 1.193(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1775e-01 1.T10 N = 116.334(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4741e-01 1.K11 C = 176.303(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.6619e-01 1.K11 CA = 56.290(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6418e-01 1.K11 CB = 33.124(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5116e-01 1.K11 CG = 24.662(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.4010e-01 1.K11 CD = 28.974(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8966e-01 1.K11 CE = 42.246(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.6418e-01 1.K11 H = 8.284(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.7551e-01 1.K11 HA = 4.331(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8974e-01 1.K11 HB2 = 1.748(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.9815e-01 1.K11 HB3 = 1.815(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.8118e-01 1.K11 HG2 = 1.426(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.2947e-01 1.K11 HG3 = 1.426(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.8606e-01 1.K11 HD2 = 1.685(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.3317e-01 1.K11 HD3 = 1.685(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9923e-01 1.K11 HE2 = 2.997(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.8528e-01 1.K11 HE3 = 2.997(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.6356e-01 1.K11 N = 124.115(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.1622e-01 1.K12 C = 176.276(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.5558e-01 1.K12 CA = 56.297(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6661e-01 1.K12 CB = 33.148(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4060e-01 1.K12 CG = 24.709(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7274e-01 1.K12 CD = 28.967(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.9483e-01 1.K12 CE = 42.265(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.4744e-01 1.K12 H = 8.300(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5454e-01 1.K12 HA = 4.292(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6012e-01 1.K12 HB2 = 1.738(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.6658e-01 1.K12 HB3 = 1.806(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.0689e-01 1.K12 HG2 = 1.427(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.2647e-01 1.K12 HG3 = 1.427(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.8332e-01 1.K12 HD2 = 1.674(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7112e-01 1.K12 HD3 = 1.674(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.3660e-01 1.K12 HE2 = 2.999(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.7756e-01 1.K12 HE3 = 2.999(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.5632e-01 1.K12 N = 123.310(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.4886e-01 1.K13 C = 176.190(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.2198e-01 1.K13 CA = 56.184(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2770e-01 1.K13 CB = 33.183(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2526e-01 1.K13 CG = 24.708(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7204e-01 1.K13 CD = 29.029(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.4906e-01 1.K13 CE = 42.264(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.4832e-01 1.K13 H = 8.353(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8588e-01 1.K13 HA = 4.311(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2576e-01 1.K13 HB2 = 1.723(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.1965e-01 1.K13 HB3 = 1.796(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.3569e-01 1.K13 HG2 = 1.427(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.2647e-01 1.K13 HG3 = 1.427(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.8332e-01 1.K13 HD2 = 1.723(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.0751e-01 1.K13 HD3 = 1.723(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.7610e-01 1.K13 HE2 = 2.999(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.7756e-01 1.K13 HE3 = 2.999(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.5632e-01 1.K13 N = 123.509(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.1424e-01 1.E14 CA = 54.447(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.6924e-01 1.E14 CB = 29.949(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7171e-01 1.E14 CG = 36.128(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.8793e-01 1.E14 H = 8.368(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4865e-01 1.E14 HA = 4.582(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.1808e-01 1.E14 HB2 = 1.879(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.0195e-01 1.E14 HB3 = 2.032(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.5511e-01 1.E14 HG2 = 2.287(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.3548e-01 1.E14 HG3 = 2.283(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.8076e-01 1.E14 N = 124.084(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.2658e-01 1.P15 C = 176.903(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.1929e-01 1.P15 CA = 62.868(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6117e-01 1.P15 CB = 32.169(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.8690e-01 1.P15 CG = 27.493(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.6698e-01 1.P15 CD = 50.694(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.0560e-01 1.P15 HA = 4.453(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.7240e-01 1.P15 HB2 = 1.858(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2589e-01 1.P15 HB3 = 2.266(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.5997e-01 1.P15 HG2 = 2.034(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.3726e-01 1.P15 HG3 = 2.034(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.8470e-01 1.P15 HD2 = 3.697(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.9318e-01 1.P15 HD3 = 3.813(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.0271e-01 1.V16 C = 176.408(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.7833e-01 1.V16 CA = 62.577(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7573e-01 1.V16 CB = 32.501(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.9820e-01 1.V16 CG1 = 21.179(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.1912e-01 1.V16 CG2 = 21.179(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.5859e-01 1.V16 H = 8.287(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.9643e-01 1.V16 HA = 4.024(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.7472e-01 1.V16 HB = 2.033(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.6845e-01 1.V16 HG11 = 0.957(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.2522e-01 1.V16 HG12 = 0.957(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.2522e-01 1.V16 HG13 = 0.957(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.2522e-01 1.V16 HG21 = 0.957(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7499e-01 1.V16 HG22 = 0.957(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7499e-01 1.V16 HG23 = 0.957(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7499e-01 1.V16 N = 121.078(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.8910e-01 1.K17 C = 176.681(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8364e-01 1.K17 CA = 56.487(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3331e-01 1.K17 CB = 33.248(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.9694e-01 1.K17 CG = 25.190(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.9063e-01 1.K17 H = 8.331(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.1421e-01 1.K17 HA = 4.311(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2576e-01 1.K17 HB2 = 1.777(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.9043e-01 1.K17 HB3 = 1.899(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.5594e-01 1.K17 HG2 = 1.494(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.3342e-01 1.K17 HG3 = 1.494(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.0705e-01 1.K17 HD2 = 1.710(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.4944e-01 1.K17 HD3 = 1.710(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.1707e-01 1.K17 HE2 = 3.013(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.2451e-01 1.K17 HE3 = 3.013(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.0655e-01 1.K17 N = 125.533(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.3439e-01 1.D18 C = 177.023(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.2184e-01 1.D18 CA = 55.905(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.4949e-01 1.D18 CB = 41.123(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.8076e-01 1.D18 H = 8.446(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.1461e-01 1.D18 HA = 4.451(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.6402e-01 1.D18 HB2 = 2.692(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.1424e-01 1.D18 HB3 = 2.723(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.2198e-01 1.D18 N = 122.048(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1722e-01 1.A19 C = 179.948(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.9991e-01 1.A19 CA = 54.963(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.5720e-01 1.A19 CB = 18.899(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5163e-01 1.A19 H = 8.404(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3386e-01 1.A19 HA = 4.110(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.3317e-01 1.A19 HB1 = 1.465(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5827e-01 1.A19 HB2 = 1.465(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5827e-01 1.A19 HB3 = 1.465(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5827e-01 1.A19 N = 123.247(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9617e-01 1.V20 C = 178.118(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8860e-01 1.V20 CA = 65.035(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.7354e-01 1.V20 CB = 31.709(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.6841e-01 1.V20 CG1 = 20.786(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.0470e-01 1.V20 CG2 = 21.932(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.6664e-01 1.V20 H = 7.764(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.3241e-01 1.V20 HA = 3.872(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.8350e-01 1.V20 HB = 2.177(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.3814e-01 1.V20 HG11 = 0.902(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8184e-01 1.V20 HG12 = 0.902(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8184e-01 1.V20 HG13 = 0.902(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8184e-01 1.V20 HG21 = 1.015(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4257e-01 1.V20 HG22 = 1.015(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4257e-01 1.V20 HG23 = 1.015(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4257e-01 1.V20 N = 118.231(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.2169e-01 1.L21 C = 178.973(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.1658e-01 1.L21 CA = 58.103(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4372e-01 1.L21 CB = 41.419(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.3555e-01 1.L21 CG = 25.055(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.1684e-01 1.L21 CD1 = 23.674(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.1063e-01 1.L21 CD2 = 25.094(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.3914e-01 1.L21 H = 7.800(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.0827e-01 1.L21 HA = 3.955(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.3740e-01 1.L21 HB2 = 1.583(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.3671e-01 1.L21 HB3 = 1.848(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.6224e-01 1.L21 HG = 1.468(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.9872e-01 1.L21 HD11 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 1.L21 HD12 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 1.L21 HD13 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 1.L21 HD21 = 0.876(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1465e-01 1.L21 HD22 = 0.876(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1465e-01 1.L21 HD23 = 0.876(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1465e-01 1.L21 N = 121.138(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5313e-01 1.K22 C = 179.338(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7734e-01 1.K22 CA = 58.781(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0526e-01 1.K22 CB = 31.960(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.4101e-01 1.K22 CG = 24.743(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.9650e-01 1.K22 CD = 28.598(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.3749e-01 1.K22 CE = 42.421(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.1727e-01 1.K22 H = 8.004(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5656e-01 1.K22 HA = 4.191(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5751e-01 1.K22 HB2 = 1.928(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.5385e-01 1.K22 HB3 = 1.929(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.8393e-01 1.K22 HG2 = 1.545(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.0090e-01 1.K22 HG3 = 1.545(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.8616e-01 1.K22 HD2 = 1.722(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.1069e-01 1.K22 HD3 = 1.722(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.7921e-01 1.K22 HE2 = 3.029(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.6618e-01 1.K22 HE3 = 3.029(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.5184e-01 1.K22 N = 118.124(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.3767e-01 1.E23 C = 179.767(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.3737e-01 1.E23 CA = 59.499(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9714e-01 1.E23 CB = 29.282(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.7211e-01 1.E23 CG = 36.233(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.1768e-01 1.E23 H = 7.843(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0913e-01 1.E23 HA = 4.185(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.7403e-01 1.E23 HB2 = 2.223(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.3371e-01 1.E23 HB3 = 2.223(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1104e-01 1.E23 HG2 = 2.456(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.7577e-01 1.E23 HG3 = 2.309(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.8856e-01 1.E23 N = 120.631(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.9106e-01 1.R24 C = 178.589(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.8309e-01 1.R24 CA = 58.627(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.2146e-01 1.R24 CB = 30.311(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3166e-01 1.R24 CG = 26.919(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.0839e-01 1.R24 CD = 43.214(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.5107e-01 1.R24 H = 8.186(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2946e-01 1.R24 HA = 4.212(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.4829e-01 1.R24 HB2 = 1.676(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.7286e-01 1.R24 HB3 = 1.676(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.6418e-01 1.R24 HG2 = 1.760(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.8162e-01 1.R24 HG3 = 1.825(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.2573e-01 1.R24 HD2 = 2.940(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.5325e-01 1.R24 HD3 = 3.072(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.1424e-01 1.R24 HE = 7.640(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.0324e-01 1.R24 HH11 = 6.679(D), Expected = 6.91, Std = 0.4600, ChiSquare = 6.1555e-01 1.R24 HH12 = 6.679(D), Expected = 6.80, Std = 0.3300, ChiSquare = 7.1387e-01 1.R24 N = 119.756(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7664e-01 1.R24 NE = 84.296(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.4241e-01 1.R24 NH1 = 72.729(D), Expected = 73.82, Std = 4.6200, ChiSquare = 8.1332e-01 1.E25 C = 178.430(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.2371e-01 1.E25 CA = 60.992(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.8929e-02 1.E25 CB = 30.443(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.0124e-01 1.E25 CG = 38.244(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.2929e-02 1.E25 H = 8.684(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4851e-01 1.E25 HA = 3.760(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.3204e-01 1.E25 HB2 = 2.241(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.9262e-01 1.E25 HB3 = 2.374(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.5005e-02 1.E25 HG2 = 2.192(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.1032e-01 1.E25 HG3 = 2.445(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.7542e-01 1.E25 N = 120.073(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.6379e-01 1.S26 C = 177.014(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.6396e-01 1.S26 CA = 61.868(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2832e-01 1.S26 CB = 62.803(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.0053e-01 1.S26 H = 8.105(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.6676e-01 1.S26 HA = 4.296(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.4552e-01 1.S26 HB2 = 4.086(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.0994e-01 1.S26 HB3 = 4.086(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.8208e-01 1.S26 N = 114.257(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.6548e-01 1.Y27 C = 178.516(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.1739e-01 1.Y27 CA = 61.715(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.5321e-01 1.Y27 CB = 38.147(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.8709e-01 1.Y27 CD1 = 133.199(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.1387e-01 1.Y27 CD2 = 133.199(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.1827e-01 1.Y27 CE1 = 118.055(D), Expected = 117.93, Std = 1.1900, ChiSquare = 9.1634e-01 1.Y27 CE2 = 118.055(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.9549e-01 1.Y27 H = 8.117(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.8095e-01 1.Y27 HA = 4.310(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.6771e-01 1.Y27 HB2 = 3.184(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.5897e-01 1.Y27 HB3 = 3.334(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.0527e-01 1.Y27 HD1 = 7.040(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.1387e-01 1.Y27 HD2 = 7.040(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.1387e-01 1.Y27 HE1 = 6.703(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.8959e-01 1.Y27 HE2 = 6.703(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.7572e-01 1.Y27 N = 122.581(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.2363e-01 1.L28 C = 178.751(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7379e-01 1.L28 CA = 57.796(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.0697e-01 1.L28 CB = 42.611(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.7280e-01 1.L28 CG = 27.057(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.0118e-01 1.L28 CD1 = 26.418(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.8555e-01 1.L28 CD2 = 23.650(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.1398e-01 1.L28 H = 8.471(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.1081e-01 1.L28 HA = 4.045(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.5848e-01 1.L28 HB2 = 1.568(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.0169e-01 1.L28 HB3 = 2.225(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.0191e-02 1.L28 HG = 2.223(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.0726e-02 1.L28 HD11 = 0.890(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L28 HD12 = 0.890(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L28 HD13 = 0.890(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1707e-01 1.L28 HD21 = 0.999(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5362e-01 1.L28 HD22 = 0.999(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5362e-01 1.L28 HD23 = 0.999(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5362e-01 1.L28 N = 119.531(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5039e-01 1.Q29 C = 179.462(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.0601e-01 1.Q29 CA = 59.264(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0807e-01 1.Q29 CB = 28.118(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.5585e-01 1.Q29 CG = 34.746(D), Expected = 33.76, Std = 1.1100, ChiSquare = 3.7439e-01 1.Q29 CD = 180.392(D), Expected = 179.69, Std = 1.2900, ChiSquare = 5.8631e-01 1.Q29 H = 8.779(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.4341e-01 1.Q29 HA = 4.654(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.8281e-01 1.Q29 HB2 = 2.268(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.8321e-01 1.Q29 HB3 = 2.430(D), Expected = 2.02, Std = 0.2800, ChiSquare = 1.4312e-01 1.Q29 HG2 = 2.686(D), Expected = 2.32, Std = 0.2700, ChiSquare = 1.7524e-01 1.Q29 HG3 = 2.878(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.2603e-02 1.Q29 HE21 = 6.881(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.2500e-01 1.Q29 HE22 = 7.398(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.9029e-01 1.Q29 N = 120.732(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.1507e-01 1.Q29 NE2 = 109.974(D), Expected = 111.87, Std = 1.7200, ChiSquare = 2.7032e-01 1.N30 C = 176.665(D), Expected = 175.27, Std = 1.7900, ChiSquare = 4.3579e-01 1.N30 CA = 55.994(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.9178e-01 1.N30 CB = 38.721(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8537e-01 1.N30 CG = 176.419(D), Expected = 176.76, Std = 1.3800, ChiSquare = 8.0483e-01 1.N30 H = 7.794(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.8612e-01 1.N30 HA = 4.487(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1122e-01 1.N30 HB2 = 2.813(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.9228e-01 1.N30 HB3 = 2.875(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.0485e-01 1.N30 HD21 = 6.927(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.7818e-01 1.N30 HD22 = 7.628(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.1929e-01 1.N30 N = 117.823(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.8355e-01 1.N30 ND2 = 113.604(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.0175e-01 1.Y31 C = 177.113(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.8935e-01 1.Y31 CA = 61.169(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.2599e-01 1.Y31 CB = 39.257(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.7673e-01 1.Y31 CD1 = 132.591(D), Expected = 132.77, Std = 1.1700, ChiSquare = 8.7841e-01 1.Y31 CD2 = 132.591(D), Expected = 132.73, Std = 1.3000, ChiSquare = 9.1485e-01 1.Y31 CE1 = 118.135(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.6323e-01 1.Y31 CE2 = 118.135(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.4214e-01 1.Y31 H = 8.283(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.5958e-01 1.Y31 HA = 3.909(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.9792e-01 1.Y31 HB2 = 2.530(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.0441e-01 1.Y31 HB3 = 2.552(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.6023e-01 1.Y31 HD1 = 6.077(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.4644e-03 1.Y31 HD2 = 6.077(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.4644e-03 1.Y31 HE1 = 6.429(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.3869e-01 1.Y31 HE2 = 6.429(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.2181e-01 1.Y31 N = 121.842(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.5294e-01 1.F32 C = 176.362(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.3595e-01 1.F32 CA = 59.752(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.1532e-01 1.F32 CB = 40.571(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.8102e-01 1.F32 CD1 = 131.921(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.7259e-01 1.F32 CD2 = 131.921(D), Expected = 131.63, Std = 1.1200, ChiSquare = 7.9500e-01 1.F32 CE1 = 130.577(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.1851e-01 1.F32 CE2 = 130.577(D), Expected = 130.76, Std = 1.1300, ChiSquare = 8.7135e-01 1.F32 H = 8.543(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.9937e-01 1.F32 HA = 4.284(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.4384e-01 1.F32 HB2 = 2.819(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.2471e-01 1.F32 HB3 = 3.182(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.2869e-01 1.F32 HD1 = 7.436(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.2517e-01 1.F32 HD2 = 7.436(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.2517e-01 1.F32 HE1 = 7.320(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.3882e-01 1.F32 HE2 = 7.320(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.5325e-01 1.F32 N = 111.584(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.3917e-02 1.G33 C = 174.292(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2239e-01 1.G33 CA = 47.378(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3017e-01 1.G33 H = 8.022(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3561e-01 1.G33 HA2 = 3.857(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.6006e-01 1.G33 HA3 = 4.039(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.0716e-01 1.G33 N = 111.135(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0502e-01 1.T34 C = 172.091(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.6408e-01 1.T34 CA = 58.320(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.3212e-01 1.T34 CB = 69.937(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.9895e-01 1.T34 CG2 = 19.253(D), Expected = 21.55, Std = 1.1100, ChiSquare = 3.8511e-02 1.T34 H = 7.648(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.3966e-01 1.T34 HA = 4.698(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.2001e-01 1.T34 HB = 4.019(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.4726e-01 1.T34 HG21 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.T34 HG22 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.T34 HG23 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.T34 N = 110.209(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.7262e-01 1.T35 C = 173.178(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.3901e-01 1.T35 CA = 64.356(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.0954e-01 1.T35 CB = 69.739(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.9559e-01 1.T35 CG2 = 22.701(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.9977e-01 1.T35 H = 7.738(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.1813e-01 1.T35 HA = 4.072(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.1890e-01 1.T35 HB = 3.990(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.8544e-01 1.T35 HG21 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T35 HG22 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T35 HG23 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T35 N = 117.367(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.8188e-01 1.V36 C = 174.268(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.7673e-01 1.V36 CA = 60.267(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.3700e-01 1.V36 CB = 35.693(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7862e-02 1.V36 CG1 = 21.453(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.7830e-01 1.V36 CG2 = 21.991(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.3936e-01 1.V36 H = 7.677(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.6023e-01 1.V36 HA = 5.183(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.6884e-02 1.V36 HB = 1.946(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.1538e-01 1.V36 HG11 = 0.865(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V36 HG12 = 0.865(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V36 HG13 = 0.865(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V36 HG21 = 1.016(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4045e-01 1.V36 HG22 = 1.016(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4045e-01 1.V36 HG23 = 1.016(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.4045e-01 1.V36 N = 125.682(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.1710e-01 1.N37 C = 174.391(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.2338e-01 1.N37 CA = 51.362(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.4666e-01 1.N37 CB = 42.862(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.3563e-02 1.N37 CG = 175.930(D), Expected = 176.76, Std = 1.3800, ChiSquare = 5.4754e-01 1.N37 H = 8.850(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.1821e-01 1.N37 HA = 5.308(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.6358e-02 1.N37 HB2 = 2.583(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.6401e-01 1.N37 HB3 = 2.583(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.1281e-01 1.N37 HD21 = 6.888(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.3580e-01 1.N37 HD22 = 7.918(D), Expected = 7.14, Std = 0.4900, ChiSquare = 1.1234e-01 1.N37 N = 121.682(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.9468e-01 1.N37 ND2 = 114.619(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.0197e-01 1.I38 C = 174.621(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.2210e-01 1.I38 CA = 61.969(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.9344e-01 1.I38 CB = 38.014(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.6040e-01 1.I38 CG1 = 27.893(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.1326e-01 1.I38 CG2 = 18.129(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.5962e-01 1.I38 CD1 = 13.623(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.0799e-01 1.I38 H = 10.027(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0196e-02 1.I38 HA = 4.663(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.8841e-01 1.I38 HB = 1.857(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.9061e-01 1.I38 HG12 = 1.687(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.0892e-01 1.I38 HG13 = 1.721(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.9528e-01 1.I38 HG21 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I38 HG22 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I38 HG23 = 0.841(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9258e-01 1.I38 HD11 = 0.830(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0499e-01 1.I38 HD12 = 0.830(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0499e-01 1.I38 HD13 = 0.830(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0499e-01 1.I38 N = 124.323(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.0354e-01 1.K39 C = 175.179(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.6508e-01 1.K39 CA = 54.560(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.7732e-01 1.K39 CB = 34.352(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.8020e-01 1.K39 CG = 24.609(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.0361e-01 1.K39 CD = 29.239(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.9615e-01 1.K39 CE = 42.079(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.1771e-01 1.K39 H = 8.888(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.4469e-01 1.K39 HA = 4.643(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.9659e-01 1.K39 HB2 = 1.639(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.7275e-01 1.K39 HB3 = 1.737(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.9113e-01 1.K39 HG2 = 1.253(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.5271e-01 1.K39 HG3 = 1.253(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.2902e-01 1.K39 HD2 = 1.479(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.5154e-01 1.K39 HD3 = 1.574(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.0592e-01 1.K39 HE2 = 2.787(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.8393e-01 1.K39 HE3 = 2.850(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.6418e-01 1.K39 N = 128.142(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9949e-02 1.R40 C = 175.222(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.5840e-01 1.R40 CA = 56.001(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3921e-01 1.R40 CB = 33.106(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.8859e-01 1.R40 CG = 27.230(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.8670e-01 1.R40 CD = 43.845(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.3633e-01 1.R40 H = 8.699(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.5178e-01 1.R40 HA = 4.709(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.7393e-01 1.R40 HB2 = 1.579(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.3452e-01 1.R40 HB3 = 1.921(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.6529e-01 1.R40 HG2 = 1.575(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.8523e-01 1.R40 HG3 = 1.575(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.0394e-01 1.R40 HD2 = 3.063(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.1227e-01 1.R40 HD3 = 3.233(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.0897e-01 1.R40 N = 123.331(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.9160e-01 1.Q41 C = 175.057(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.2051e-01 1.Q41 CA = 55.315(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.5757e-01 1.Q41 CB = 29.930(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.8431e-01 1.Q41 CG = 34.163(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.1656e-01 1.Q41 CD = 180.406(D), Expected = 179.69, Std = 1.2900, ChiSquare = 5.7887e-01 1.Q41 H = 8.556(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.6902e-01 1.Q41 HA = 4.543(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3496e-01 1.Q41 HB2 = 1.935(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.4552e-01 1.Q41 HB3 = 2.118(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.2634e-01 1.Q41 HG2 = 2.247(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.8688e-01 1.Q41 HG3 = 2.247(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.8213e-01 1.Q41 HE21 = 6.731(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.5801e-01 1.Q41 HE22 = 7.434(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.4675e-01 1.Q41 N = 124.872(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.6639e-01 1.Q41 NE2 = 111.393(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.8153e-01 1.K42 C = 176.537(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.5893e-01 1.K42 CA = 59.159(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1533e-01 1.K42 CB = 31.047(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.2747e-01 1.K42 CG = 25.410(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.4539e-01 1.K42 CD = 29.108(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9100e-01 1.K42 CE = 42.406(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.2917e-01 1.K42 H = 8.662(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.3148e-01 1.K42 HA = 3.954(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7265e-01 1.K42 HB2 = 1.891(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.5704e-01 1.K42 HB3 = 2.058(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.3889e-01 1.K42 HG2 = 1.451(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.5539e-01 1.K42 HG3 = 1.451(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.1831e-01 1.K42 HD2 = 1.739(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.5763e-01 1.K42 HD3 = 1.739(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.2751e-01 1.K42 HE2 = 3.020(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.9867e-01 1.K42 HE3 = 3.020(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.8232e-01 1.K42 N = 121.902(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2121e-01 1.K43 C = 174.955(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.9951e-01 1.K43 CA = 57.449(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.2057e-01 1.K43 CB = 33.011(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.0119e-01 1.K43 CG = 25.164(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.0841e-01 1.K43 CD = 29.333(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.2982e-01 1.K43 CE = 42.264(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.4832e-01 1.K43 H = 8.358(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7948e-01 1.K43 HA = 4.250(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6375e-01 1.K43 HB2 = 2.003(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.7239e-01 1.K43 HB3 = 2.003(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.3002e-01 1.K43 HG2 = 1.451(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.5539e-01 1.K43 HG3 = 1.451(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.1831e-01 1.K43 HD2 = 1.733(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.7610e-01 1.K43 HD3 = 1.733(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.4548e-01 1.K43 HE2 = 3.033(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.5202e-01 1.K43 HE3 = 3.033(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.3855e-01 1.K43 N = 117.694(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.7337e-01 1.K44 C = 174.277(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.3740e-01 1.K44 CA = 54.823(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.3364e-01 1.K44 CB = 34.703(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.8250e-01 1.K44 CG = 23.770(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.2161e-01 1.K44 CD = 29.636(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.3136e-01 1.K44 CE = 42.186(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.1812e-01 1.K44 H = 7.435(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.0827e-01 1.K44 HA = 4.418(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3660e-01 1.K44 HB2 = 1.765(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.5216e-01 1.K44 HB3 = 1.820(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.6700e-01 1.K44 HG2 = 1.185(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.7675e-01 1.K44 HG3 = 1.338(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6582e-01 1.K44 HD2 = 1.643(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.8076e-01 1.K44 HD3 = 1.643(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.4504e-01 1.K44 HE2 = 2.895(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.9532e-01 1.K44 HE3 = 2.895(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.4021e-01 1.K44 N = 115.637(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.5106e-01 1.G45 C = 171.842(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.8071e-01 1.G45 CA = 45.086(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4382e-01 1.G45 H = 7.482(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.9202e-01 1.G45 HA2 = 3.292(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.6887e-02 1.G45 HA3 = 3.878(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.5259e-01 1.G45 N = 107.846(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.3741e-01 1.K46 C = 174.904(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8539e-01 1.K46 CA = 54.859(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.4188e-01 1.K46 CB = 35.991(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.2127e-02 1.K46 CG = 24.402(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.6584e-01 1.K46 CD = 29.815(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.2856e-01 1.K46 CE = 41.991(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.0197e-01 1.K46 H = 8.431(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8793e-01 1.K46 HA = 5.090(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.2373e-02 1.K46 HB2 = 1.350(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.5432e-02 1.K46 HB3 = 1.578(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.4851e-01 1.K46 HG2 = 1.162(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.2371e-01 1.K46 HG3 = 1.162(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.0195e-01 1.K46 HD2 = 1.430(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.1325e-01 1.K46 HD3 = 1.430(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.3968e-01 1.K46 HE2 = 2.733(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.2501e-01 1.K46 HE3 = 2.733(D), Expected = 2.91, Std = 0.2000, ChiSquare = 3.7616e-01 1.K46 N = 116.976(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.7986e-01 1.I47 C = 175.010(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.6175e-01 1.I47 CA = 61.087(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.4528e-01 1.I47 CB = 40.102(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.6618e-01 1.I47 CG1 = 27.983(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.7091e-01 1.I47 CG2 = 17.140(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7429e-01 1.I47 CD1 = 14.206(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.4217e-01 1.I47 H = 9.212(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.7050e-01 1.I47 HA = 4.570(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.8616e-01 1.I47 HB = 1.731(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.6582e-01 1.I47 HG12 = 0.837(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.6808e-01 1.I47 HG13 = 1.796(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.3939e-01 1.I47 HG21 = 0.655(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.7016e-01 1.I47 HG22 = 0.655(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.7016e-01 1.I47 HG23 = 0.655(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.7016e-01 1.I47 HD11 = 0.622(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4148e-01 1.I47 HD12 = 0.622(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4148e-01 1.I47 HD13 = 0.622(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4148e-01 1.I47 N = 123.080(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.0506e-01 1.E48 C = 175.129(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.7195e-01 1.E48 CA = 54.196(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3498e-01 1.E48 CB = 32.642(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.2596e-01 1.E48 CG = 36.754(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.8839e-01 1.E48 H = 9.284(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.0589e-01 1.E48 HA = 5.281(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.1916e-02 1.E48 HB2 = 1.678(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.0340e-01 1.E48 HB3 = 2.156(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.7046e-01 1.E48 HG2 = 1.907(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.3886e-02 1.E48 HG3 = 2.184(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.6418e-01 1.E48 N = 125.509(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.6437e-01 1.I49 C = 175.871(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.9127e-01 1.I49 CA = 60.614(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.1016e-01 1.I49 CB = 40.354(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.9340e-01 1.I49 CG1 = 26.945(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.4885e-01 1.I49 CG2 = 17.722(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8773e-01 1.I49 CD1 = 13.846(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.0328e-01 1.I49 H = 9.128(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.1238e-01 1.I49 HA = 4.475(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.9834e-01 1.I49 HB = 1.632(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.0981e-01 1.I49 HG12 = 1.354(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.5323e-01 1.I49 HG13 = 0.544(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.1512e-01 1.I49 HG21 = 0.472(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.6972e-01 1.I49 HG22 = 0.472(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.6972e-01 1.I49 HG23 = 0.472(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.6972e-01 1.I49 HD11 = 0.203(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0001e-01 1.I49 HD12 = 0.203(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0001e-01 1.I49 HD13 = 0.203(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.0001e-01 1.I49 N = 124.193(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.2311e-01 1.E50 C = 175.141(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.7526e-01 1.E50 CA = 57.137(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.3023e-01 1.E50 CB = 31.766(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.0729e-01 1.E50 CG = 37.348(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.9818e-01 1.E50 H = 8.312(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.7566e-01 1.E50 HA = 4.499(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.4364e-01 1.E50 HB2 = 1.774(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.4143e-01 1.E50 HB3 = 1.878(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.2629e-01 1.E50 HG2 = 1.782(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.0136e-02 1.E50 HG3 = 2.168(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.0935e-01 1.E50 N = 126.368(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.0156e-01 1.F51 C = 174.402(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.0896e-01 1.F51 CA = 55.693(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.5300e-01 1.F51 CB = 41.895(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.6204e-01 1.F51 CD1 = 133.066(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.0791e-01 1.F51 CD2 = 133.066(D), Expected = 131.63, Std = 1.1200, ChiSquare = 1.9979e-01 1.F51 CE1 = 131.199(D), Expected = 130.71, Std = 1.3000, ChiSquare = 7.0680e-01 1.F51 CE2 = 131.199(D), Expected = 130.76, Std = 1.1300, ChiSquare = 6.9765e-01 1.F51 CZ = 129.021(D), Expected = 129.21, Std = 1.4300, ChiSquare = 8.9485e-01 1.F51 H = 7.781(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.2130e-01 1.F51 HA = 4.947(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.7811e-01 1.F51 HB2 = 2.704(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.2371e-01 1.F51 HB3 = 3.012(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.3757e-01 1.F51 HD1 = 6.928(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7025e-01 1.F51 HD2 = 6.928(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7025e-01 1.F51 HE1 = 6.922(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.1028e-01 1.F51 HE2 = 6.922(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.2148e-01 1.F51 HZ = 6.772(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.8723e-01 1.F51 N = 116.406(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.3331e-01 1.F52 C = 174.497(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.4278e-01 1.F52 CA = 58.705(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.0786e-01 1.F52 CB = 40.370(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.5573e-01 1.F52 CD1 = 131.803(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.5011e-01 1.F52 CD2 = 131.803(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.7724e-01 1.F52 H = 9.375(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.5862e-01 1.F52 HA = 4.807(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.5616e-01 1.F52 HB2 = 2.986(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.6982e-01 1.F52 HB3 = 3.453(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.9104e-01 1.F52 HD1 = 7.353(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.4458e-01 1.F52 HD2 = 7.353(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.4458e-01 1.F52 N = 118.503(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.4137e-01 1.S53 CA = 57.423(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.3094e-01 1.S53 CB = 66.080(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.2343e-01 1.S53 H = 8.096(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.5514e-01 1.S53 N = 112.575(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.9254e-01 1.N54 C = 177.202(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.8044e-01 1.N54 CA = 56.389(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2966e-01 1.N54 CB = 37.887(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.3468e-01 1.N54 CG = 176.119(D), Expected = 176.76, Std = 1.3800, ChiSquare = 6.4229e-01 1.N54 HA = 4.438(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.1929e-01 1.N54 HB2 = 2.825(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.6141e-01 1.N54 HB3 = 2.872(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.1161e-01 1.N54 HD21 = 7.715(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.4701e-01 1.N54 HD22 = 6.991(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.6107e-01 1.N54 ND2 = 112.688(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.7782e-01 1.E55 C = 179.358(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0199e-01 1.E55 CA = 60.461(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3287e-01 1.E55 CB = 28.639(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2540e-01 1.E55 CG = 37.391(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.8172e-01 1.E55 H = 8.851(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7721e-01 1.E55 HA = 4.112(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3643e-01 1.E55 HB2 = 1.990(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.8640e-01 1.E55 HB3 = 2.144(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.0314e-01 1.E55 HG2 = 2.331(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.7145e-01 1.E55 HG3 = 2.508(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.4091e-01 1.E55 N = 120.508(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6287e-01 1.D56 C = 177.593(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.9542e-01 1.D56 CA = 57.080(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.3906e-01 1.D56 CB = 42.713(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.5785e-01 1.D56 H = 8.111(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.3152e-01 1.D56 HA = 4.551(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0300e-01 1.D56 HB2 = 2.917(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.4864e-01 1.D56 HB3 = 3.091(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.2373e-01 1.D56 N = 121.532(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.1926e-01 1.L57 C = 177.532(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.8429e-01 1.L57 CA = 58.157(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3362e-01 1.L57 CB = 39.782(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.7873e-01 1.L57 CG = 26.137(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.5885e-01 1.L57 CD1 = 21.950(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.1484e-02 1.L57 CD2 = 25.416(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.2167e-01 1.L57 H = 7.511(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.6866e-01 1.L57 HA = 3.506(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.3289e-02 1.L57 HB2 = 0.529(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.4757e-03 1.L57 HB3 = 1.726(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.6717e-01 1.L57 HG = 1.143(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.6609e-01 1.L57 HD11 = 0.044(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.1688e-02 1.L57 HD12 = 0.044(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.1688e-02 1.L57 HD13 = 0.044(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.1688e-02 1.L57 HD21 = 0.410(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6983e-01 1.L57 HD22 = 0.410(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6983e-01 1.L57 HD23 = 0.410(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6983e-01 1.L57 N = 119.661(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7286e-01 1.D58 C = 178.536(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.2225e-01 1.D58 CA = 57.681(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.4064e-01 1.D58 CB = 40.233(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.8961e-01 1.D58 H = 7.936(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.1904e-01 1.D58 HA = 4.200(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.2294e-01 1.D58 HB2 = 2.627(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.2057e-01 1.D58 HB3 = 2.681(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4021e-01 1.D58 N = 117.890(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.7459e-01 1.R59 C = 178.875(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.2464e-01 1.R59 CA = 59.481(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4056e-01 1.R59 CB = 30.431(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.8314e-01 1.R59 CG = 27.241(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.7939e-01 1.R59 CD = 43.195(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.6827e-01 1.R59 H = 7.810(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.8086e-01 1.R59 HA = 4.047(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.8232e-01 1.R59 HB2 = 1.954(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.4358e-01 1.R59 HB3 = 2.326(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.3235e-02 1.R59 HG2 = 1.484(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.5009e-01 1.R59 HG3 = 1.735(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.0132e-01 1.R59 HD2 = 3.209(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.1076e-01 1.R59 HD3 = 3.468(D), Expected = 3.10, Std = 0.2600, ChiSquare = 1.5696e-01 1.R59 HE = 7.415(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.8100e-01 1.R59 N = 120.949(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.6770e-01 1.R59 NE = 82.594(D), Expected = 84.63, Std = 1.6800, ChiSquare = 2.2555e-01 1.I60 C = 177.648(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4904e-01 1.I60 CA = 65.852(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1346e-01 1.I60 CB = 38.398(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.0856e-01 1.I60 CG1 = 30.001(D), Expected = 27.71, Std = 1.6800, ChiSquare = 1.7266e-01 1.I60 CG2 = 17.265(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.4551e-01 1.I60 CD1 = 14.610(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.7982e-01 1.I60 H = 8.183(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8657e-01 1.I60 HA = 3.719(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.1039e-01 1.I60 HB = 1.833(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.5499e-01 1.I60 HG12 = 1.028(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.2869e-01 1.I60 HG13 = 1.028(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.9275e-01 1.I60 HG21 = 0.702(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0116e-01 1.I60 HG22 = 0.702(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0116e-01 1.I60 HG23 = 0.702(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0116e-01 1.I60 HD11 = 0.795(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9170e-01 1.I60 HD12 = 0.795(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9170e-01 1.I60 HD13 = 0.795(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9170e-01 1.I60 N = 120.781(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7395e-01 1.L61 C = 180.276(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.6996e-02 1.L61 CA = 58.054(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5315e-01 1.L61 CB = 40.463(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.2588e-01 1.L61 CG = 27.216(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.9184e-01 1.L61 CD1 = 23.053(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.9444e-01 1.L61 CD2 = 25.332(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.5078e-01 1.L61 H = 8.443(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.4314e-01 1.L61 HA = 3.948(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2866e-01 1.L61 HB2 = 1.366(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.7298e-01 1.L61 HB3 = 1.895(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9757e-01 1.L61 HG = 1.762(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.4508e-01 1.L61 HD11 = 0.735(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5728e-01 1.L61 HD12 = 0.735(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5728e-01 1.L61 HD13 = 0.735(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5728e-01 1.L61 HD21 = 0.730(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0000e+00 1.L61 HD22 = 0.730(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0000e+00 1.L61 HD23 = 0.730(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0000e+00 1.L61 N = 118.234(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.5250e-01 1.E62 C = 179.163(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.3964e-01 1.E62 CA = 59.412(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.1685e-01 1.E62 CB = 29.174(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.2693e-01 1.E62 CG = 36.178(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.5443e-01 1.E62 H = 8.091(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8541e-01 1.E62 HA = 4.009(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.5666e-01 1.E62 HB2 = 2.137(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.7743e-01 1.E62 HB3 = 2.137(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.2274e-01 1.E62 HG2 = 2.245(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.0524e-01 1.E62 HG3 = 2.353(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.3965e-01 1.E62 N = 120.804(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6928e-01 1.L63 C = 179.248(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.5412e-01 1.L63 CA = 57.498(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.7794e-01 1.L63 CB = 42.244(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7200e-01 1.L63 CG = 26.869(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.3551e-01 1.L63 CD1 = 23.244(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.5325e-01 1.L63 CD2 = 26.086(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.3105e-01 1.L63 H = 7.775(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.8393e-01 1.L63 HA = 4.179(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6418e-01 1.L63 HB2 = 1.631(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.5075e-01 1.L63 HB3 = 2.156(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.7284e-02 1.L63 HG = 1.811(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6171e-01 1.L63 HD11 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L63 HD12 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L63 HD13 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L63 HD21 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 1.L63 HD22 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 1.L63 HD23 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 1.L63 N = 120.094(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5068e-01 1.L64 C = 177.220(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.0752e-01 1.L64 CA = 55.861(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0992e-01 1.L64 CB = 42.177(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4360e-01 1.L64 CG = 26.529(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1950e-01 1.L64 CD1 = 26.243(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.3813e-01 1.L64 CD2 = 23.735(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.5300e-01 1.L64 H = 7.794(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.0237e-01 1.L64 HA = 4.393(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.7657e-01 1.L64 HB2 = 1.456(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.5059e-01 1.L64 HB3 = 1.878(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.2001e-01 1.L64 HG = 2.088(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.9857e-02 1.L64 HD11 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L64 HD12 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L64 HD13 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L64 HD21 = 1.062(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5228e-01 1.L64 HD22 = 1.062(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5228e-01 1.L64 HD23 = 1.062(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5228e-01 1.L64 N = 118.013(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.2393e-01 1.S65 C = 174.509(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4854e-01 1.S65 CA = 59.397(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.4363e-01 1.S65 CB = 64.257(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.5749e-01 1.S65 H = 7.679(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0837e-01 1.S65 HA = 4.379(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.0065e-01 1.S65 HB2 = 3.816(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.9795e-01 1.S65 HB3 = 3.873(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.3211e-01 1.S65 N = 113.607(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.4763e-01 1.E66 C = 176.625(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.0002e-01 1.E66 CA = 57.157(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.3784e-01 1.E66 CB = 29.826(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1481e-01 1.E66 CG = 36.105(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.9665e-01 1.E66 H = 8.089(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8293e-01 1.E66 HA = 4.248(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.9611e-01 1.E66 HB2 = 1.985(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.6763e-01 1.E66 HB3 = 2.060(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.6086e-01 1.E66 HG2 = 2.288(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.3169e-01 1.E66 HG3 = 2.337(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.9251e-01 1.E66 N = 121.689(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.6966e-01 1.R67 C = 176.241(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.3365e-01 1.R67 CA = 56.057(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.5758e-01 1.R67 CB = 31.040(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.5261e-01 1.R67 CG = 27.100(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2696e-01 1.R67 CD = 43.383(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.9995e-01 1.R67 H = 8.124(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.4918e-01 1.R67 HA = 4.370(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.7905e-01 1.R67 HB2 = 1.798(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.7636e-01 1.R67 HB3 = 1.941(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.1800e-01 1.R67 HG2 = 1.676(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.9462e-01 1.R67 HG3 = 1.673(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.4651e-01 1.R67 HD2 = 3.193(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.6100e-01 1.R67 HD3 = 3.192(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2345e-01 1.R67 HE = 7.191(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.4008e-01 1.R67 N = 121.340(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8334e-01 1.R67 NE = 84.901(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.7185e-01 1.E68 C = 175.674(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.3966e-01 1.E68 CA = 56.761(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.8911e-01 1.E68 CB = 30.484(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8287e-01 1.E68 CG = 36.253(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0435e-01 1.E68 H = 8.301(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6080e-01 1.E68 HA = 4.336(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.3386e-01 1.E68 HB2 = 1.967(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.0075e-01 1.E68 HB3 = 2.105(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.1707e-01 1.E68 HG2 = 2.282(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.5443e-01 1.E68 HG3 = 2.310(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.8506e-01 1.E68 N = 122.059(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.8979e-01 1.S69 CA = 60.030(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2683e-01 1.S69 CB = 64.900(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.5733e-01 1.S69 H = 7.928(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.5077e-01 1.S69 HA = 4.256(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.7548e-01 1.S69 HB2 = 3.842(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.7919e-01 1.S69 HB3 = 3.842(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.7636e-01 1.S69 N = 122.374(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3407e-02