Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Q1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.429 HB2 :: 2.064 HB3 :: 2.065 HG2 :: 2.226 HG3 :: 2.149 HE21 :: 7.104 HE22 :: 6.486 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) 1.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.222 HA :: 4.338 HB2 :: 1.973 HB3 :: 1.934 HG2 :: 1.758 HG3 :: 1.758 HD2 :: 3.298 HD3 :: 3.298 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) 1.E3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.720 HB2 :: 2.148 HB3 :: 1.944 HG2 :: 2.502 HG3 :: 2.334 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) 1.L4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.146 HA :: 4.196 HB2 :: 1.602 HB3 :: 2.078 HG :: 2.162 HD11 :: 0.959 HD12 :: 0.959 HD13 :: 0.959 HD21 :: 1.092 HD22 :: 1.092 HD23 :: 1.092 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) 1.E5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HB2 :: 2.829 HB3 :: 2.882 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) 1.A7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.147 HA :: 4.336 HB1 :: 1.598 HB2 :: 1.598 HB3 :: 1.598 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.T8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.508 HA :: 4.682 HB :: 4.752 HG21 :: 1.487 HG22 :: 1.487 HG23 :: 1.487 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) 1.E9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.567 HA :: 4.099 HB2 :: 2.278 HB3 :: 2.278 HG2 :: 2.590 HG3 :: 2.638 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) 1.T10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.743 HA :: 4.655 HB :: 4.586 HG21 :: 1.305 HG22 :: 1.305 HG23 :: 1.305 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) 1.A11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.692 HA :: 3.773 HB1 :: 1.648 HB2 :: 1.648 HB3 :: 1.648 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.913 HA :: 4.453 HB2 :: 2.930 HB3 :: 2.828 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) 1.A13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.041 HA :: 4.128 HB1 :: 1.578 HB2 :: 1.578 HB3 :: 1.578 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.M14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.142 HA :: 4.253 HB2 :: 2.272 HB3 :: 2.559 HG2 :: 1.997 HG3 :: 1.997 HE1 :: 2.004 HE2 :: 2.004 HE3 :: 2.004 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.N15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.005 HA :: 4.247 HB2 :: 3.158 HB3 :: 2.699 HD21 :: 7.829 HD22 :: 7.435 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) 1.R16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.616 HA :: 4.153 HB2 :: 2.149 HB3 :: 2.065 HG2 :: 1.700 HG3 :: 1.954 HD2 :: 3.283 HD3 :: 3.399 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) 1.E17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.814 HA :: 4.247 HB2 :: 2.316 HB3 :: 2.318 HG2 :: 2.505 HG3 :: 2.564 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) 1.V18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.812 HA :: 3.601 HB :: 2.167 HG11 :: 1.169 HG12 :: 1.169 HG13 :: 1.169 HG21 :: 0.987 HG22 :: 0.987 HG23 :: 0.987 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) 1.S19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.443 HA :: 4.171 HB2 :: 4.095 HB3 :: 4.030 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) 1.S20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.852 HA :: 4.375 HB2 :: 4.095 HB3 :: 4.047 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) 1.L21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.142 HA :: 4.263 HB2 :: 1.642 HB3 :: 1.983 HD11 :: 1.186 HD12 :: 1.186 HD13 :: 1.186 HD21 :: 1.018 HD22 :: 1.018 HD23 :: 1.018 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) 1.K22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.904 HA :: 3.913 HB2 :: 2.093 HB3 :: 2.074 HG2 :: 1.540 HG3 :: 1.540 HD2 :: 1.670 HD3 :: 1.802 HE2 :: 3.047 HE3 :: 3.047 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.N23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.484 HA :: 4.583 HB2 :: 2.953 HB3 :: 3.000 HD21 :: 7.655 HD22 :: 7.038 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) 1.K24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.835 HA :: 4.149 HB2 :: 1.937 HB3 :: 1.937 HG2 :: 1.530 HG3 :: 1.832 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.L25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.307 HA :: 4.247 HB2 :: 1.995 HB3 :: 1.690 HD11 :: 0.931 HD12 :: 0.931 HD13 :: 0.931 HD21 :: 0.900 HD22 :: 0.900 HD23 :: 0.900 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) 1.R26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.683 HA :: 4.393 HB2 :: 2.097 HB3 :: 2.009 HG2 :: 1.829 HG3 :: 1.905 HD2 :: 3.323 HD3 :: 3.323 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) 1.R27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.619 HA :: 4.418 HB2 :: 1.955 HB3 :: 2.058 HG2 :: 1.790 HG3 :: 1.832 HD2 :: 3.304 HD3 :: 3.304 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) 1.G28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.038 HA2 :: 4.097 HA3 :: 4.057 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.253 HA :: 4.576 HB2 :: 2.696 HB3 :: 2.696 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) 1.L30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.989 HA :: 4.686 HB2 :: 1.855 HB3 :: 1.346 HG :: 1.688 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 HD21 :: 0.870 HD22 :: 0.870 HD23 :: 0.870 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) 1.P31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.604 HB2 :: 1.907 HB3 :: 1.885 HG2 :: 1.352 HG3 :: 1.614 HD2 :: 3.248 HD3 :: 3.700 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.F32 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.041 HA :: 5.320 HB2 :: 3.085 HB3 :: 3.028 HD1 :: 7.298 HD2 :: 7.298 HE1 :: 7.291 HE2 :: 7.291 HZ :: 7.204 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) 1.V33 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.583 HA :: 4.422 HB :: 2.000 HG11 :: 0.884 HG12 :: 0.884 HG13 :: 0.884 HG21 :: 0.786 HG22 :: 0.786 HG23 :: 0.786 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) 1.V34 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.008 HA :: 4.327 HB :: 1.929 HG11 :: 0.964 HG12 :: 0.964 HG13 :: 0.964 HG21 :: 1.028 HG22 :: 1.028 HG23 :: 1.028 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) 1.P35 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.126 HA :: 4.280 HB2 :: 1.741 HB3 :: 1.787 HG2 :: 1.538 HG3 :: 1.538 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) 1.M38 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HE1 :: 2.148 HE2 :: 2.148 HE3 :: 2.148 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.A39 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.137 HA :: 4.275 HB1 :: 1.384 HB2 :: 1.384 HB3 :: 1.384 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 2.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.05 C 0.03 L 0.03 C Shift Assignments>> C :: 177.923(D) CA :: 52.796(D) CB :: 20.183(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.122(D) HA :: 4.473(D) HB1 :: 1.483(D) HB2 :: 1.483(D) HB3 :: 1.483(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.083(D) Ave N Shift Values>> N :: 123.23(3.54) 2.C3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.21 C 0.19 I 0.13 Q 0.11 L 0.1 H 0.07 E 0.07 K 0.07 C Shift Assignments>> C :: 174.200(D) CA :: 58.421(D) CB :: 27.342(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.688(D) HA :: 4.926(D) HB2 :: 3.662(D) HB3 :: 2.954(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.212(D) Ave N Shift Values>> N :: 120.17(4.64) 2.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.65 C 0.34 C Shift Assignments>> C :: 179.352(D) CA :: 66.729(D) CB :: 32.840(D) CG :: 27.931(D) CD :: 50.916(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 :: 4.334(D) HB2 :: 2.550(D) HB3 :: 2.187(D) HG2 :: 2.375(D) HG3 :: 2.196(D) HD2 :: 4.078(D) HD3 :: 4.078(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 2.L5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.51 C 0.35 R 0.1 G 0.02 C Shift Assignments>> C :: 178.683(D) CA :: 57.321(D) CB :: 42.553(D) CG :: 27.251(D) CD1 :: 25.494(D) CD2 :: 23.164(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 :: 10.744(S) HA :: 4.289(D) HB2 :: 2.157(D) HB3 :: 1.622(D) HG :: 1.812(D) HD11 :: 1.043(D) HD12 :: 1.043(D) HD13 :: 1.043(D) HD21 :: 1.058(D) HD22 :: 1.058(D) HD23 :: 1.058(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.105(D) Ave N Shift Values>> N :: 121.86(3.9) 2.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 I 0.19 E 0.12 K 0.1 H 0.08 R 0.08 Q 0.07 V 0.04 M 0.01 C Shift Assignments>> C :: 179.719(D) CA :: 60.268(D) CB :: 29.366(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 :: 7.100(D) HA :: 4.064(D) HB2 :: 2.207(D) HB3 :: 2.207(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 :: 116.903(D) Ave N Shift Values>> N :: 120.67(3.48) 2.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.4 R 0.14 G 0.01 C Shift Assignments>> C :: 178.801 CA :: 58.895(D) CB :: 31.797(D) CG :: 25.140(D) CD :: 29.176(D) CE :: 42.385(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 :: 8.057(D) HA :: 4.279(D) HB2 :: 2.076(D) HB3 :: 1.977(D) HG2 :: 1.623(D) HG3 :: 1.600(D) HD2 :: 1.805(D) HD3 :: 1.805(D) HE2 :: 3.066(D) HE3 :: 3.062(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.202(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.A8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.62 A 0.28 I 0.05 C 0.02 HN Overlap>> 2.D51 2.D51 C Shift Assignments>> C :: 179.326(D) CA :: 55.534(D) CB :: 17.824(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.303(D) HA :: 4.167(D) HB1 :: 1.690(D) HB2 :: 1.690(D) HB3 :: 1.690(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.047(D) Ave N Shift Values>> N :: 123.23(3.54) 2.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 L 0.28 R 0.18 G 0.01 C Shift Assignments>> C :: 178.828(D) CA :: 58.534(D) CB :: 42.238(D) CG :: 27.239(D) CD1 :: 23.422(D) CD2 :: 26.754(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 :: 7.827(D) HA :: 4.259(D) HB2 :: 2.202(D) HB3 :: 1.428(D) HG :: 1.925(D) HD11 :: 0.819(D) HD12 :: 0.819(D) HD13 :: 0.819(D) HD21 :: 0.672(D) HD22 :: 0.672(D) HD23 :: 0.672(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 :: 118.304(D) Ave N Shift Values>> N :: 121.86(3.9) 2.D10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 F 0.2 Y 0.16 L 0.13 C 0.08 D 0.06 R 0.05 I 0.03 C Shift Assignments>> C :: 179.706(D) CA :: 58.097(D) CB :: 41.647(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 :: 7.755(D) HA :: 4.563(D) HB2 :: 3.029(D) HB3 :: 3.023(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.120(D) Ave N Shift Values>> N :: 120.65(3.86) 2.V11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 180.466(D) CA :: 66.399(D) CB :: 32.006(D) CG1 :: 23.254(D) CG2 :: 21.313(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 :: 8.460(D) HA :: 3.942(D) HB :: 2.374(D) HG11 :: 1.258(D) HG12 :: 1.258(D) HG13 :: 1.258(D) HG21 :: 0.951(D) HG22 :: 0.951(D) HG23 :: 0.951(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 :: 121.019(D) Ave N Shift Values>> N :: 121.14(4.54) 2.M12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.7 M 0.29 C Shift Assignments>> C :: 179.588(D) CA :: 61.008(D) CB :: 33.340(D) CG :: 32.208(D) CE :: 16.906(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.798(D) HA :: 4.067(D) HB2 :: 2.574(D) HB3 :: 2.203(D) HG2 :: 2.841(D) HG3 :: 2.385(D) HE1 :: 1.892(D) HE2 :: 1.892(D) HE3 :: 1.892(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 124.076(D) Ave N Shift Values>> N :: 120.09(3.57) 2.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.976(D) CA :: 66.895(D) CB :: 32.830(D) CG1 :: 22.880(D) CG2 :: 21.690(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 :: 8.438(D) HA :: 4.077(D) HB :: 2.390(D) HG11 :: 1.281(D) HG12 :: 1.281(D) HG13 :: 1.281(D) HG21 :: 0.854(D) HG22 :: 0.854(D) HG23 :: 0.854(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.899(D) Ave N Shift Values>> N :: 121.14(4.54) 2.S14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 178.697(D) CA :: 62.304(D) CB :: 62.903 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.882(D) HA :: 4.110(D) HB2 :: 4.099 HB3 :: 4.099 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 :: 114.212(D) Ave N Shift Values>> N :: 116.28(3.52) 2.T15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.131(D) CA :: 68.075(D) CB :: 68.135(D) CG2 :: 22.443(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 :: 8.626(D) HA :: 4.435(D) HB :: 4.015(D) HG21 :: 1.533(D) HG22 :: 1.533(D) HG23 :: 1.533(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 :: 117.955(D) Ave N Shift Values>> N :: 115.42(4.75) 2.F16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Duplicate PRTL>> Y 0.6 C 0.39 C Shift Assignments>> C :: 176.953(D) CA :: 62.667(D) CB :: 39.782(D) CD1 :: 131.823(D) CD2 :: 131.823(D) CE1 :: 135.772(S) CE2 :: 135.772(S) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.060(D) HA :: 3.580(D) HB2 :: 3.046(D) HB3 :: 2.605(D) HD1 :: 5.626(S) HD2 :: 5.626(S) HE1 :: 6.283(D) HE2 :: 6.283(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 :: 119.496(D) Ave N Shift Values>> N :: 120.45(4.18) 2.H17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.52 C 0.47 C Shift Assignments>> CA :: 57.507(D) CB :: 29.896(D) CD2 :: 120.791(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.006(D) HA :: 4.809(D) HB2 :: 3.410(D) HB3 :: 2.959(D) HD2 :: 7.409(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 113.940(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.K18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 K 0.39 R 0.12 G 0.01 C Shift Assignments>> C :: 176.743(D) CA :: 58.895(D) CB :: 32.559(D) CG :: 24.983(D) CD :: 30.132(D) CE :: 42.293(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 :: 7.776(D) HA :: 3.992(D) HB2 :: 1.912(D) HB3 :: 1.814(D) HG2 :: 1.441(D) HG3 :: 0.836(D) HD2 :: 1.746(D) HD3 :: 1.686(D) HE2 :: 2.957(D) HE3 :: 2.959(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 :: 121.117(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.Y19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 176.140(D) CA :: 59.680(D) CB :: 41.020(D) CD1 :: 133.788(D) CD2 :: 133.788(D) CE1 :: 117.619(D) CE2 :: 117.619(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 6.865(D) HA :: 4.351(D) HB2 :: 2.937(D) HB3 :: 2.350(D) HD1 :: 7.413(D) HD2 :: 7.413(D) HE1 :: 6.846(D) HE2 :: 6.846(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 :: 113.201(D) Ave N Shift Values>> N :: 120.52(4.2) 2.S20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.665(D) CA :: 62.007(D) CB :: 61.319(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.332(D) HA :: 3.547(D) HB2 :: 3.077(D) HB3 :: 2.172(S) 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 :: 113.387(D) Ave N Shift Values>> N :: 116.28(3.52) 2.G21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.728(D) CA :: 45.548(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.778(D) HA2 :: 4.143(D) HA3 :: 3.882(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.599(D) Ave N Shift Values>> N :: 109.67(3.87) 2.K22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.36 R 0.15 G 0.01 C Shift Assignments>> C :: 177.569(D) CA :: 60.218(D) CB :: 32.988(D) CG :: 25.919(D) CD :: 29.229(D) CE :: 42.273(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.234(D) HA :: 3.998(D) HB2 :: 2.186(D) HB3 :: 2.038(D) HG2 :: 1.721(D) HG3 :: 1.475(D) HD2 :: 1.915(D) HD3 :: 1.806(D) HE2 :: 3.048(D) HE3 :: 3.048(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.254(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.74 M 0.18 E 0.06 C Shift Assignments>> C :: 177.005(D) CA :: 54.583(D) CB :: 34.331(D) CG :: 35.991(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 :: 9.611(D) HA :: 4.651(D) HB2 :: 1.986(D) HB3 :: 1.828(D) HG2 :: 2.252(D) HG3 :: 2.142(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 :: 116.364(D) Ave N Shift Values>> N :: 120.67(3.48) 2.G24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 173.728(D) CA :: 46.452(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.992(D) HA2 :: 3.943(D) HA3 :: 3.784(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.470(D) Ave N Shift Values>> N :: 109.67(3.87) 2.D25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 D 0.2 K 0.19 F 0.09 R 0.08 Y 0.06 C 0.05 N 0.02 C Shift Assignments>> C :: 179.457(D) CA :: 55.259(D) CB :: 41.929(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 :: 8.603(D) HA :: 4.490(D) HB2 :: 2.889(D) HB3 :: 2.710(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 :: 126.249(D) Ave N Shift Values>> N :: 120.65(3.86) 2.K26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 K 0.4 R 0.17 G 0.01 C Shift Assignments>> C :: 176.914(D) CA :: 58.025(D) CB :: 31.430(D) CG :: 25.000(D) CD :: 29.194(D) CE :: 42.361(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.346(D) HA :: 4.412(D) HB2 :: 1.593(D) HB3 :: 1.432(D) HG2 :: 1.298(D) HG3 :: 1.268(D) HD2 :: 1.632(D) HD3 :: 1.632(D) HE2 :: 3.002(D) HE3 :: 3.002(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 :: 131.920(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.42 Y 0.37 C 0.19 C Shift Assignments>> C :: 173.663(D) CA :: 56.203(D) CB :: 39.146(D) CD1 :: 131.727(D) CD2 :: 131.727(D) CE1 :: 129.844(D) CE2 :: 129.844(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 :: 9.572(D) HA :: 4.851(D) HB2 :: 3.781(D) HB3 :: 3.166(D) HD1 :: 7.491(D) HD2 :: 7.491(D) HE1 :: 7.423(D) HE2 :: 7.423(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 :: 119.930(D) Ave N Shift Values>> N :: 120.45(4.18) 2.K28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.51 C 0.46 G 0.01 C Shift Assignments>> C :: 174.619(D) CA :: 55.377(D) CB :: 39.153(S) CG :: 26.294(D) CD :: 30.359(D) CE :: 42.213(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 :: 7.197(D) HA :: 5.169(D) HB2 :: 1.718(D) HB3 :: 1.721(D) HG2 :: 1.520(D) HG3 :: 1.336(D) HD2 :: 1.713(D) HD3 :: 1.513(D) HE2 :: 3.139(D) HE3 :: 3.139(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 :: 115.269(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.L29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 G 0.29 C 0.25 R 0.1 A 0.01 C Shift Assignments>> C :: 175.878(D) CA :: 52.745(D) CB :: 43.648(D) CG :: 25.455(D) CD1 :: 27.512(D) CD2 :: 24.425(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.658(D) HA :: 5.258(D) HB2 :: 2.154(D) HB3 :: 1.239(D) HG :: 1.196(D) HD11 :: 0.768(D) HD12 :: 0.768(D) HD13 :: 0.768(D) HD21 :: 0.288(D) HD22 :: 0.288(D) HD23 :: 0.288(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 :: 125.725(D) Ave N Shift Values>> N :: 121.86(3.9) 2.N30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.71 C 0.14 D 0.05 Y 0.02 F 0.02 M 0.01 C Shift Assignments>> C :: 175.341(D) CA :: 50.847(D) CB :: 37.565(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 :: 9.628(D) HA :: 4.803(D) HB2 :: 3.482(D) HB3 :: 3.047(D) HD21 :: 7.610(D) HD22 :: 7.451(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 :: 123.459(D) ND2 :: 109.911(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.K31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 K 0.42 R 0.03 C Shift Assignments>> C :: 177.949(D) CA :: 61.169(D) CB :: 32.197(D) CG :: 24.944(D) CD :: 29.508(D) CE :: 41.921(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 :: 8.388(D) HA :: 4.038(D) HB2 :: 1.900(D) HB3 :: 1.900(D) HG2 :: 1.572(D) HG3 :: 1.499(D) HD2 :: 1.778(D) HD3 :: 1.778(D) HE2 :: 3.042(D) HE3 :: 3.042(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 :: 116.427(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 2.L62 2.L62 C Shift Assignments>> C :: 177.556(D) CA :: 61.516(D) CB :: 62.839(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.664(D) HA :: 4.156(D) HB2 :: 4.002(D) HB3 :: 4.003(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 :: 114.823(D) Ave N Shift Values>> N :: 116.28(3.52) 2.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 E 0.36 M 0.1 I 0.04 Q 0.02 K 0.01 C Shift Assignments>> C :: 178.670(D) CA :: 59.097(D) CB :: 31.085(D) CG :: 36.277(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 :: 8.691(D) HA :: 4.073(D) HB2 :: 2.230(D) HG2 :: 2.518(D) HG3 :: 2.422(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.350(D) Ave N Shift Values>> N :: 120.67(3.48) 2.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.47 C 0.43 R 0.08 C Shift Assignments>> C :: 177.831(D) CA :: 58.056(D) CB :: 41.806(D) CG :: 27.246(D) CD1 :: 26.068(D) CD2 :: 22.969(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 :: 8.926(D) HA :: 3.960(D) HB2 :: 2.030(D) HB3 :: 1.383(D) HG :: 1.541(D) HD11 :: 0.787(D) HD12 :: 0.787(D) HD13 :: 0.787(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 :: 118.973(D) Ave N Shift Values>> N :: 121.86(3.9) 2.K35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 K 0.43 R 0.04 C Shift Assignments>> C :: 179.064(D) CA :: 60.179(D) CB :: 31.735(D) CG :: 24.500(D) CD :: 29.613(D) CE :: 41.892(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.967(D) HA :: 3.450(D) HB2 :: 1.783(D) HB3 :: 1.381(D) HG2 :: 0.898(D) HG3 :: 0.887(D) HD2 :: 1.385(D) HD3 :: 1.385(D) HE2 :: 2.764(D) HE3 :: 2.764(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 :: 118.436(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 E 0.29 I 0.25 K 0.03 Q 0.01 C Shift Assignments>> C :: 176.547(D) CA :: 60.031(D) CB :: 29.501(D) CG :: 36.692(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 :: 7.847(D) HA :: 3.880(D) HB2 :: 2.205(D) HB3 :: 2.205(D) HG2 :: 2.500(D) HG3 :: 2.449(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 :: 121.732(D) Ave N Shift Values>> N :: 120.67(3.48) 2.L37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.57 R 0.25 K 0.09 L 0.06 G 0.01 C Shift Assignments>> C :: 179.378(D) CA :: 59.481(D) CB :: 42.054(D) CG :: 28.541(D) CD1 :: 27.838(D) CD2 :: 24.089(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 :: 7.942(D) HA :: 2.596(S) HB2 :: 1.673(D) HB3 :: 1.142(D) HG :: 1.315(D) HD11 :: 0.907(D) HD12 :: 0.907(D) HD13 :: 0.907(D) HD21 :: 0.863(D) HD22 :: 0.863(D) HD23 :: 0.863(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 :: 121.009(D) Ave N Shift Values>> N :: 121.86(3.9) 2.L38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 L 0.22 R 0.22 G 0.02 C Shift Assignments>> C :: 178.067(D) CA :: 59.310(D) CB :: 42.583(D) CG :: 28.132(D) CD1 :: 25.271(D) CD2 :: 25.937(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 :: 8.557(D) HA :: 3.806(D) HB2 :: 1.898(D) HB3 :: 1.668(D) HG :: 1.902(D) HD11 :: 1.004(D) HD12 :: 1.004(D) HD13 :: 1.004(D) HD21 :: 0.927(D) HD22 :: 0.927(D) HD23 :: 0.927(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 :: 118.935(D) Ave N Shift Values>> N :: 121.86(3.9) 2.T39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.481(D) CA :: 65.802(D) CB :: 69.818(D) CG2 :: 21.637(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 :: 7.943(D) HA :: 3.906(D) HB :: 4.238(D) HG21 :: 1.352(D) HG22 :: 1.352(D) HG23 :: 1.352(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 108.236(D) Ave N Shift Values>> N :: 115.42(4.75) 2.R40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 R 0.38 K 0.12 G 0.06 C Shift Assignments>> C :: 178.683(D) CA :: 57.663(D) CB :: 31.414(D) CG :: 28.170(D) CD :: 43.455(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 :: 8.115(D) HA :: 4.421(D) HB2 :: 2.184(D) HB3 :: 2.001(D) HG2 :: 1.843(D) HG3 :: 2.003(D) HD2 :: 3.403(D) HD3 :: 3.403(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 :: 116.129(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.36 C 0.28 Q 0.12 K 0.1 M 0.1 I 0.01 C Shift Assignments>> C :: 177.530(D) CA :: 55.064(D) CB :: 29.960(D) CG :: 35.785(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 :: 8.575(D) HA :: 4.936(D) HB2 :: 2.415(D) HB3 :: 2.169(D) HG2 :: 2.622(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 :: 112.916(D) Ave N Shift Values>> N :: 120.67(3.48) 2.L42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.4 G 0.34 C 0.17 R 0.06 A 0.01 C Shift Assignments>> C :: 175.314 CA :: 53.188(D) CB :: 44.150(D) CG :: 26.529(D) CD1 :: 24.389(D) CD2 :: 26.715(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 :: 7.702(D) HA :: 5.487(D) HB2 :: 2.128(D) HB3 :: 1.925(D) HG :: 1.545(D) HD11 :: 0.871(D) HD12 :: 0.871(D) HD13 :: 0.871(D) HD21 :: 0.705(D) HD22 :: 0.705(D) HD23 :: 0.705(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.303(D) Ave N Shift Values>> N :: 121.86(3.9) 2.P43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.51 C 0.47 C Shift Assignments>> C :: 180.597(D) CA :: 66.109(D) CB :: 31.101(D) CG :: 28.532(D) CD :: 51.592(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 :: 4.348(D) HB2 :: 2.414(D) HB3 :: 2.030(D) HG2 :: 2.103(D) HG3 :: 2.060(D) HD2 :: 3.741(D) HD3 :: 3.228(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 2.S44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.196(D) CA :: 61.246(D) CB :: 61.998(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.807(D) HA :: 4.234(D) HB2 :: 3.603(D) HB3 :: 3.475(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.769(D) Ave N Shift Values>> N :: 116.28(3.52) 2.F45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.67 C 0.32 C Shift Assignments>> C :: 174.882(D) CA :: 58.921(D) CB :: 39.673(D) CD1 :: 131.831(D) CD2 :: 131.831(D) CE1 :: 130.737(D) CE2 :: 130.737(D) CZ :: 129.659 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 :: 7.948(D) HA :: 4.473(D) HB2 :: 3.387(D) HB3 :: 2.866(D) HD1 :: 7.192(D) HD2 :: 7.192(D) HE1 :: 7.007(D) HE2 :: 7.007(D) HZ :: 7.200 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 :: 117.235(D) Ave N Shift Values>> N :: 120.45(4.18) 2.L46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 C 0.24 G 0.1 R 0.07 C Shift Assignments>> C :: 177.936(D) CA :: 55.362(D) CB :: 43.589(D) CG :: 26.754(D) CD1 :: 25.634(D) CD2 :: 24.211(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 :: 7.286(D) HA :: 4.466(D) HB2 :: 1.820(D) HB3 :: 1.820(D) HG :: 1.941(D) HD11 :: 1.053(D) HD12 :: 1.053(D) HD13 :: 1.053(D) HD21 :: 0.977(D) HD22 :: 0.977(D) HD23 :: 0.977(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 :: 119.086(D) Ave N Shift Values>> N :: 121.86(3.9) 2.G47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.515(D) CA :: 44.786(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.581(D) HA2 :: 4.235(D) HA3 :: 4.007(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.993(D) Ave N Shift Values>> N :: 109.67(3.87) 2.K48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.41 C 0.41 R 0.15 G 0.01 C Shift Assignments>> C :: 177.530(D) CA :: 57.526(D) CB :: 33.116(D) CG :: 25.199(D) CD :: 29.173(D) CE :: 42.452(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 :: 8.572(D) HA :: 4.259(D) HB2 :: 1.962(D) HB3 :: 1.855(D) HG2 :: 1.549(D) HG3 :: 1.549(D) HD2 :: 1.759(D) HD3 :: 1.760(D) HE2 :: 3.069(D) HE3 :: 3.069(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.421(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.R49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.49 C 0.37 G 0.08 K 0.04 C Shift Assignments>> C :: 176.153(D) CA :: 56.050(D) CB :: 30.697(D) CG :: 27.222(D) CD :: 43.546(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 :: 8.257(D) HA :: 4.542(D) HB2 :: 1.974(D) HB3 :: 1.828(D) HG2 :: 1.785(D) HG3 :: 1.652(D) HD2 :: 3.319(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 :: 119.342(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.T50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 173.885(D) CA :: 61.405(D) CB :: 69.418(D) CG2 :: 21.888(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 :: 8.302(D) HA :: 4.427(D) HB :: 4.483(D) HG21 :: 1.171(D) HG22 :: 1.171(D) HG23 :: 1.171(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 :: 114.007(D) Ave N Shift Values>> N :: 115.42(4.75) 2.D51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.26 K 0.12 N 0.08 F 0.05 R 0.05 C 0.04 Y 0.03 HN Overlap>> 2.A8 2.A8 C Shift Assignments>> C :: 176.219(D) CA :: 53.177(D) CB :: 41.895(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 :: 8.247(D) HA :: 4.754(D) HB2 :: 2.957(D) HB3 :: 2.851(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 :: 122.142(D) Ave N Shift Values>> N :: 120.65(3.86) 2.E52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.3 I 0.21 K 0.04 Q 0.01 M 0.01 C Shift Assignments>> C :: 179.090(D) CA :: 60.124(D) CB :: 29.667(D) CG :: 36.467(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 :: 8.793(D) HA :: 4.175(D) HB2 :: 2.166(D) HB3 :: 2.130(D) HG2 :: 2.417(D) HG3 :: 2.417(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 :: 121.154(D) Ave N Shift Values>> N :: 120.67(3.48) 2.A53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.53 A 0.41 I 0.03 C 0.02 C Shift Assignments>> C :: 180.099(D) CA :: 54.944(D) CB :: 18.005(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.337(D) HA :: 4.239(D) HB1 :: 1.515(D) HB2 :: 1.515(D) HB3 :: 1.515(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.346(D) Ave N Shift Values>> N :: 123.23(3.54) 2.A54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.58 M 0.36 C 0.02 I 0.01 C Shift Assignments>> C :: 179.234(D) CA :: 54.446(D) CB :: 18.547(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.874(D) HA :: 4.095(D) HB1 :: 1.315(D) HB2 :: 1.315(D) HB3 :: 1.315(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.471(D) Ave N Shift Values>> N :: 123.23(3.54) 2.F55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.43 Y 0.36 C 0.2 C Shift Assignments>> C :: 176.547(D) CA :: 60.572(D) CB :: 39.096(D) CD1 :: 131.699(D) CD2 :: 131.699(D) CE1 :: 131.098(D) CE2 :: 131.098(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 :: 7.778(D) HA :: 4.250(D) HB2 :: 3.175(D) HB3 :: 3.039(D) HD1 :: 7.218(D) HD2 :: 7.218(D) HE1 :: 7.219(D) HE2 :: 7.219(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 :: 115.504(D) Ave N Shift Values>> N :: 120.45(4.18) 2.Q56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 K 0.24 Q 0.23 R 0.06 E 0.05 I 0.02 M 0.01 C Shift Assignments>> C :: 178.002(D) CA :: 59.169(D) CB :: 28.437(D) CG :: 33.796(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.906(D) HA :: 3.984(D) HB2 :: 2.241(D) HB3 :: 2.217(D) HG2 :: 2.513(D) HG3 :: 2.513(D) HE21 :: 7.516(D) HE22 :: 6.933(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 :: 119.642(D) NE2 :: 112.291(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.K57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 K 0.35 R 0.22 G 0.01 C Shift Assignments>> C :: 178.225(D) CA :: 58.736(D) CB :: 31.533(D) CG :: 25.114(D) CD :: 28.629(D) CE :: 42.455(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 :: 8.111(D) HA :: 4.138(D) HB2 :: 1.873(D) HB3 :: 1.921(D) HG2 :: 1.378(D) HG3 :: 1.462(D) HD2 :: 1.654(D) HD3 :: 1.777(D) HE2 :: 3.040(D) HE3 :: 3.040(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 :: 121.784(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.L58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 L 0.41 R 0.09 HN Overlap>> 2.N61 2.N61 C Shift Assignments>> C :: 177.884(D) CA :: 58.540(D) CB :: 41.893(D) CG :: 27.123(D) CD1 :: 25.198(D) CD2 :: 26.279(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 :: 8.347(D) HA :: 3.871(D) HB2 :: 1.744(D) HB3 :: 1.572(D) HG :: 1.389(D) HD11 :: 0.866(D) HD12 :: 0.866(D) HD13 :: 0.866(D) HD21 :: 0.804(D) HD22 :: 0.804(D) HD23 :: 0.804(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 :: 120.113(D) Ave N Shift Values>> N :: 121.86(3.9) 2.M59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 M 0.39 C Shift Assignments>> C :: 177.504(D) CA :: 58.578(D) CB :: 30.993(D) CG :: 32.697(D) CE :: 17.342(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.958(D) HA :: 3.873(D) HB2 :: 2.174(D) HB3 :: 1.856(D) HG2 :: 2.531(D) HG3 :: 2.432(D) HE1 :: 1.903(D) HE2 :: 1.903(D) HE3 :: 1.903(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.081(D) Ave N Shift Values>> N :: 120.09(3.57) 2.S60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.268(D) CA :: 61.736(D) CB :: 62.978(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.075(D) HA :: 4.243(D) HB2 :: 4.067(D) HB3 :: 4.067(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 :: 112.647(D) Ave N Shift Values>> N :: 116.28(3.52) 2.N61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.22 C 0.21 E 0.18 Y 0.12 F 0.08 M 0.07 D 0.03 K 0.01 I 0.01 HN Overlap>> 2.L58 2.L58 C Shift Assignments>> C :: 177.359(D) CA :: 55.005(D) CB :: 37.099(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 :: 8.333(D) HA :: 4.453(D) HB2 :: 3.149(D) HB3 :: 2.894(D) HD21 :: 7.403(D) HD22 :: 6.625(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 :: 120.093(D) ND2 :: 108.014(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.L62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.32 C 0.27 A 0.21 L 0.18 HN Overlap>> 2.S32 2.S32 C Shift Assignments>> C :: 178.644(D) CA :: 55.209(D) CB :: 44.281(D) CG :: 25.828(D) CD1 :: 21.236(D) CD2 :: 24.407(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 :: 7.714(D) HA :: 4.332(D) HB2 :: 1.791(D) HB3 :: 1.271(D) HG :: 2.050(D) HD11 :: 0.925(D) HD12 :: 0.925(D) HD13 :: 0.925(D) HD21 :: 0.288(D) HD22 :: 0.288(D) HD23 :: 0.288(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 :: 114.771(D) Ave N Shift Values>> N :: 121.86(3.9) 2.D63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.24 C 0.07 L 0.07 F 0.07 Y 0.06 C Shift Assignments>> C :: 177.058(D) CA :: 53.154(D) CB :: 39.398(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 :: 7.869(D) HA :: 4.777(D) HB2 :: 2.930(D) HB3 :: 2.443(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 :: 117.571(D) Ave N Shift Values>> N :: 120.65(3.86) 2.S64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.668(D) CA :: 61.538(D) CB :: 64.222(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.253(D) HA :: 4.350(D) HB2 :: 4.063(D) HB3 :: 3.996(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 :: 124.019(D) Ave N Shift Values>> N :: 116.28(3.52) 2.N65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.65 C 0.14 D 0.04 Y 0.04 F 0.03 M 0.03 E 0.02 C Shift Assignments>> C :: 174.777(D) CA :: 51.925(D) CB :: 37.362(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 :: 8.016(D) HA :: 4.853(D) HB2 :: 3.305(D) HB3 :: 2.822(D) HD21 :: 7.851(D) HD22 :: 6.652(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.165(D) ND2 :: 113.347(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.R66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 L 0.31 R 0.18 G 0.08 K 0.04 C Shift Assignments>> C :: 175.563(D) CA :: 57.107(D) CB :: 26.822(D) CG :: 27.493(D) CD :: 43.456(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 :: 7.785(D) HA :: 4.161(D) HB2 :: 2.049(D) HB3 :: 2.050(D) HG2 :: 1.702(D) HG3 :: 1.622(D) HD2 :: 3.340(D) HD3 :: 3.250(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 :: 115.624(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.D67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 N 0.21 L 0.18 F 0.06 C 0.05 K 0.05 Y 0.04 HN Overlap>> 2.N87 2.N87 C Shift Assignments>> C :: 177.281(D) CA :: 52.976(D) CB :: 40.916(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 :: 8.601(D) HA :: 4.813(D) HB2 :: 3.186(D) HB3 :: 2.425(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.132(D) Ave N Shift Values>> N :: 120.65(3.86) 2.N68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.25 Y 0.18 C 0.17 F 0.15 D 0.09 E 0.05 L 0.03 M 0.02 I 0.02 C Shift Assignments>> C :: 173.204(D) CA :: 55.276(D) CB :: 38.136(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 10.398(D) HA :: 4.139(D) HB2 :: 3.200(D) HB3 :: 3.124(D) HD21 :: 7.501(D) HD22 :: 6.837(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 :: 116.933(D) ND2 :: 113.030(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.E69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.96 M 0.02 E 0.01 C Shift Assignments>> C :: 175.445(D) CA :: 55.030(D) CB :: 35.648(D) CG :: 36.027(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 :: 7.846(D) HA :: 4.826(D) HB2 :: 1.477(D) HB3 :: 2.152 HG2 :: 2.140(D) HG3 :: 2.182 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 :: 116.046(D) Ave N Shift Values>> N :: 120.67(3.48) 2.V70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 176.075(D) CA :: 61.402(D) CB :: 33.528(D) CG1 :: 21.745(D) CG2 :: 22.726(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.995(D) HA :: 5.285(D) HB :: 2.240(D) HG11 :: 1.187(D) HG12 :: 1.187(D) HG13 :: 1.187(D) HG21 :: 0.873(D) HG22 :: 0.873(D) HG23 :: 0.873(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.190(D) Ave N Shift Values>> N :: 121.14(4.54) 2.D71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 L 0.22 N 0.14 K 0.08 F 0.05 C 0.05 Y 0.03 R 0.02 C Shift Assignments>> C :: 175.144(D) CA :: 52.546(D) CB :: 41.539(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.118(D) HA :: 5.164(D) HB2 :: 3.575(D) HB3 :: 2.753(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 :: 128.739(D) Ave N Shift Values>> N :: 120.65(3.86) 2.F72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.75 C 0.24 C Shift Assignments>> C :: 177.582(D) CA :: 63.658(D) CB :: 39.248(D) CD1 :: 131.832(D) CD2 :: 131.832(D) CE1 :: 130.724(D) CE2 :: 130.724(D) CZ :: 127.809(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 :: 8.954(D) HA :: 3.245(D) HB2 :: 2.759(D) HB3 :: 2.516(D) HD1 :: 6.180(D) HD2 :: 6.180(D) HE1 :: 7.002(D) HE2 :: 7.002(D) HZ :: 6.921(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 :: 118.035(D) Ave N Shift Values>> N :: 120.45(4.18) 2.Q73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 K 0.16 Q 0.14 I 0.11 E 0.07 R 0.02 P 0.02 HN Overlap>> 2.K96 2.K96 C Shift Assignments>> C :: 178.080(D) CA :: 60.767(D) CB :: 28.410(D) CG :: 34.324(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 :: 8.271(D) HA :: 3.949(D) HB2 :: 2.369(D) HB3 :: 2.272(D) HG2 :: 2.421(D) HE21 :: 7.642(D) HE22 :: 6.791(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 :: 120.928(D) NE2 :: 111.925(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.E74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 E 0.36 I 0.08 M 0.06 K 0.01 C Shift Assignments>> C :: 180.729(D) CA :: 58.691(D) CB :: 30.677(D) CG :: 37.040(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 :: 8.805(D) HA :: 4.317(D) HB2 :: 2.135(D) HB3 :: 2.130(D) HG2 :: 2.611(D) HG3 :: 2.928(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.069(D) Ave N Shift Values>> N :: 120.67(3.48) 2.Y75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 176.062(D) CA :: 60.281(D) CB :: 38.395(D) CD1 :: 131.668(D) CD2 :: 131.668(D) CE1 :: 117.660(D) CE2 :: 117.660(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 :: 8.909(D) HA :: 4.387(D) HB2 :: 3.268(D) HB3 :: 3.027(D) HD1 :: 6.922(D) HD2 :: 6.922(D) HE1 :: 6.708(D) HE2 :: 6.708(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 :: 123.916(D) Ave N Shift Values>> N :: 120.52(4.2) 2.C76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.42 I 0.42 C 0.12 V 0.01 C Shift Assignments>> C :: 178.618(D) CA :: 65.196(D) CB :: 25.812(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.462(D) HA :: 3.571(D) HB2 :: 3.162(D) HB3 :: 2.553(D) HG :: 3.272 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.682(D) Ave N Shift Values>> N :: 120.17(4.64) 2.V77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.82 C 0.17 C Shift Assignments>> C :: 177.779(D) CA :: 67.556(D) CB :: 31.231(D) CG1 :: 23.767(D) CG2 :: 22.966(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 :: 8.431(D) HA :: 3.443(D) HB :: 2.368(D) HG11 :: 0.961(D) HG12 :: 0.961(D) HG13 :: 0.961(D) HG21 :: 1.157(D) HG22 :: 1.157(D) HG23 :: 1.157(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.059(D) Ave N Shift Values>> N :: 121.14(4.54) 2.F78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.6 C 0.39 C Shift Assignments>> C :: 176.507(D) CA :: 59.489(D) CB :: 37.981(D) CD1 :: 131.618(D) CD2 :: 131.618(D) CE1 :: 130.010(D) CE2 :: 130.010(D) CZ :: 130.093(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 :: 8.237(D) HA :: 4.276(D) HB2 :: 3.828(D) HB3 :: 3.456(D) HD1 :: 7.113(D) HD2 :: 7.113(D) HE1 :: 7.028(D) HE2 :: 7.028(D) HZ :: 6.828(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 :: 121.882(D) Ave N Shift Values>> N :: 120.45(4.18) 2.L79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 L 0.39 A 0.01 C Shift Assignments>> C :: 179.142(D) CA :: 57.757(D) CB :: 40.291(D) CG :: 26.389(D) CD1 :: 26.423(D) CD2 :: 21.830(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 :: 8.169(D) HA :: 3.325(D) HB2 :: 1.647(D) HB3 :: 1.038(D) HG :: 1.260(D) HD11 :: 0.565(D) HD12 :: 0.565(D) HD13 :: 0.565(D) HD21 :: 0.441(D) HD22 :: 0.441(D) HD23 :: 0.441(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.045(D) Ave N Shift Values>> N :: 121.86(3.9) 2.S80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.524(D) CA :: 63.646(D) CB :: 62.864(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.282(D) HA :: 3.957(D) HB2 :: 4.261(D) HB3 :: 3.432(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.137(D) Ave N Shift Values>> N :: 116.28(3.52) 2.C81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.53 I 0.37 C 0.08 C Shift Assignments>> C :: 178.552(D) CA :: 64.668(D) CB :: 26.641(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.585(D) HA :: 4.240(D) HB2 :: 3.311(D) HB3 :: 2.787(D) HG :: 2.903(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.120(D) Ave N Shift Values>> N :: 120.17(4.64) 2.I82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 178.211(D) CA :: 65.393(D) CB :: 36.488(D) CG1 :: 27.385(D) CG2 :: 18.922(D) CD1 :: 12.597(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.809(D) HA :: 3.497(D) HB :: 1.584(D) HG12 :: 0.322(D) HG13 :: 1.100(D) HG21 :: 0.050(D) HG22 :: 0.050(D) HG23 :: 0.050(D) HD11 :: -0.107(D) HD12 :: -0.107(D) HD13 :: -0.107(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 :: 120.492(D) Ave N Shift Values>> N :: 121.46(4.28) 2.A83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.7 A 0.15 I 0.1 C 0.02 C Shift Assignments>> C :: 179.824(D) CA :: 56.304(D) CB :: 17.583(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.968(D) HA :: 3.878(D) HB1 :: 1.744(D) HB2 :: 1.744(D) HB3 :: 1.744(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.026(D) Ave N Shift Values>> N :: 123.23(3.54) 2.M84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.65 M 0.34 C Shift Assignments>> C :: 178.592(D) CA :: 60.059(D) CB :: 33.390(D) CG :: 32.804(D) CE :: 16.698(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.928(D) HA :: 4.056(D) HB2 :: 2.374(D) HB3 :: 2.303(D) HG2 :: 3.152(D) HG3 :: 2.796(D) HE1 :: 2.223(D) HE2 :: 2.223(D) HE3 :: 2.223(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.998(D) Ave N Shift Values>> N :: 120.09(3.57) 2.M85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 M 0.42 C Shift Assignments>> C :: 178.736(D) CA :: 59.210(D) CB :: 32.950(D) CG :: 31.487(D) CE :: 17.217(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.644(D) HA :: 4.288(D) HB2 :: 2.581(D) HB3 :: 2.265(D) HG2 :: 2.735(D) HG3 :: 2.491(D) HE1 :: 2.185(D) HE2 :: 2.185(D) HE3 :: 2.185(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.259(D) Ave N Shift Values>> N :: 120.09(3.57) 2.C86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.49 I 0.38 C 0.1 C Shift Assignments>> C :: 177.648(D) CA :: 63.275(D) CB :: 27.116(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.444(D) HA :: 4.192(D) HB2 :: 3.240(D) HB3 :: 3.079(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.990(D) Ave N Shift Values>> N :: 120.17(4.64) 2.N87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 F 0.24 C 0.14 D 0.12 N 0.09 L 0.07 I 0.04 E 0.01 HN Overlap>> 2.D67 2.D67 C Shift Assignments>> C :: 176.337(D) CA :: 56.447(D) CB :: 39.129(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 :: 8.685(D) HA :: 4.244(D) HB2 :: 2.393(D) HB3 :: 1.766(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.102(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.E88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.35 C 0.35 I 0.13 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 177.818(D) CA :: 58.944(D) CB :: 29.353(D) CG :: 36.104(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 :: 7.551(D) HA :: 3.941(D) HB2 :: 2.044(D) HB3 :: 1.902(D) HG2 :: 2.423(D) HG3 :: 2.157(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.332(D) Ave N Shift Values>> N :: 120.67(3.48) 2.F89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.39 Y 0.38 C 0.22 C Shift Assignments>> C :: 176.271(D) CA :: 58.243(D) CB :: 39.000(D) CD1 :: 131.867(D) CD2 :: 131.867(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 :: 7.372(D) HA :: 4.440(D) HB2 :: 3.118(D) HB3 :: 3.000(D) HD1 :: 7.139(D) HD2 :: 7.139(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 :: 116.006(D) Ave N Shift Values>> N :: 120.45(4.18) 2.F90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.44 Y 0.35 C 0.19 C Shift Assignments>> C :: 176.376(D) CA :: 60.062(D) CB :: 39.541(D) CD1 :: 131.612(D) CD2 :: 131.612(D) CE1 :: 131.106(D) CE2 :: 131.106(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 :: 7.576(D) HA :: 4.166(D) HB2 :: 2.970(D) HB3 :: 2.816(D) HD1 :: 6.923(D) HD2 :: 6.923(D) HE1 :: 7.143(D) HE2 :: 7.143(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.581(D) Ave N Shift Values>> N :: 120.45(4.18) 2.E91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.4 C 0.34 M 0.09 K 0.05 Q 0.05 I 0.03 C Shift Assignments>> C :: 176.298(D) CA :: 56.909(D) CB :: 30.285(D) CG :: 36.291(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 :: 8.030(D) HA :: 4.007(D) HB2 :: 1.898(D) HB3 :: 1.772(D) HG2 :: 2.216(D) HG3 :: 1.910(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 :: 120.709(D) Ave N Shift Values>> N :: 120.67(3.48) 2.G92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.282(D) CA :: 45.184(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.190(D) HA2 :: 3.826(D) HA3 :: 3.676(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.060(D) Ave N Shift Values>> N :: 109.67(3.87) 2.F93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 F 0.39 C 0.19 C Shift Assignments>> C :: 174.213 CA :: 56.137(D) CB :: 38.946(D) CD1 :: 132.132(D) CD2 :: 132.132(D) CE1 :: 131.376(D) CE2 :: 131.376(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 :: 8.037(D) HA :: 4.791(D) HB2 :: 3.161(D) HB3 :: 2.945(D) HD1 :: 7.297(D) HD2 :: 7.297(D) HE1 :: 7.344(D) HE2 :: 7.344(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 :: 119.810(D) Ave N Shift Values>> N :: 120.45(4.18) 2.P94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 176.696(D) CA :: 63.677(D) CB :: 31.951(D) CG :: 27.432(D) CD :: 50.739(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 :: 4.449(D) HB2 :: 2.268(D) HB3 :: 1.960(D) HG2 :: 1.954(D) HG3 :: 1.954(D) HD2 :: 3.720(D) HD3 :: 3.567(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 2.D95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.23 K 0.12 F 0.09 N 0.08 Y 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 176.294(D) CA :: 54.510(D) CB :: 41.296(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 :: 8.307(D) HA :: 4.630(D) HB2 :: 2.760(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 :: 119.838(D) Ave N Shift Values>> N :: 120.65(3.86) 2.K96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 C 0.38 R 0.13 G 0.01 HN Overlap>> 2.Q73 2.Q73 C Shift Assignments>> C :: 176.383(D) CA :: 56.181(D) CB :: 33.022(D) CG :: 24.870(D) CD :: 29.091(D) CE :: 42.367(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 :: 8.160(D) HA :: 4.372(D) HB2 :: 1.923(D) HB3 :: 1.799(D) HG2 :: 1.473(D) HG3 :: 1.473(D) HD2 :: 1.707(D) HD3 :: 1.707(D) HE2 :: 3.026(D) HE3 :: 3.026(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.909(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.Q97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.35 K 0.28 C 0.21 M 0.06 R 0.04 E 0.03 C Shift Assignments>> C :: 174.000(D) CA :: 53.840(D) CB :: 29.100(D) CG :: 33.749(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 :: 8.246(D) HA :: 4.650(D) HB2 :: 2.139(D) HB3 :: 1.989(D) HG2 :: 2.428(D) HG3 :: 2.428(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 :: 121.757(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.P98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.809(D) CA :: 63.202(D) CB :: 32.136(D) CG :: 27.559(D) CD :: 50.810(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 :: 4.479(D) HB2 :: 2.337(D) HB3 :: 1.947(D) HG2 :: 2.075(D) HG3 :: 2.075(D) HD2 :: 3.831(D) HD3 :: 3.711(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 2.R99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.48 C 0.37 G 0.08 K 0.05 C Shift Assignments>> C :: 176.236(D) CA :: 56.075(D) CB :: 31.116(D) CG :: 27.246(D) CD :: 43.542(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 :: 8.375(D) HA :: 4.374(D) HB2 :: 1.904(D) HB3 :: 1.819(D) HG2 :: 1.709(D) HG3 :: 1.709(D) HD2 :: 3.255(D) HD3 :: 3.255(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 :: 121.453(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.K100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.45 C 0.4 R 0.12 G 0.01 C Shift Assignments>> C :: 175.530(D) CA :: 56.527(D) CB :: 33.357(D) CG :: 24.869(D) CD :: 29.228(D) CE :: 42.421 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 :: 8.338(D) HA :: 4.373(D) HB2 :: 1.903(D) HB3 :: 1.809(D) HG2 :: 1.501(D) HG3 :: 1.501(D) HD2 :: 1.753(D) HD3 :: 1.753(D) HE2 :: 3.065(D) HE3 :: 3.065(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 :: 123.598(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.K101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.42 R 0.11 G 0.01 C Shift Assignments>> C :: 181.219(D) CA :: 57.951(D) CB :: 33.913(D) CG :: 24.867(D) CD :: 29.334(D) CE :: 42.449(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 :: 7.964(D) HA :: 4.202(D) HB2 :: 1.864(D) HB3 :: 1.771(D) HG2 :: 1.371(D) HG3 :: 1.371(D) HD2 :: 1.743(D) HD3 :: 1.742(D) HE2 :: 3.025(D) HE3 :: 3.025(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 :: 128.149(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 40 #Clerical: 95 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 100 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 40 Shift Relative Order (SRO) Results: #Consistent: 140 #Suspicious: 0 C Shift Results: #Consistent: 6 #Duplicate: 451 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 H Shift Results: #Consistent: 246 #Duplicate: 701 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 102 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 2.A2 C = 177.923(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.3153e-01 2.A2 CA = 52.796(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.6207e-01 2.A2 CB = 20.183(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2153e-01 2.A2 H = 8.122(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9657e-01 2.A2 HA = 4.473(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.2832e-01 2.A2 HB1 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 2.A2 HB2 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 2.A2 HB3 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 2.A2 N = 123.083(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.6688e-01 2.C3 C = 174.200(D), Expected = 174.95, Std = 2.0700, ChiSquare = 7.1711e-01 2.C3 CA = 58.421(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.7101e-01 2.C3 CB = 27.342(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.9168e-01 2.C3 H = 8.688(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.5648e-01 2.C3 HA = 4.926(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.2864e-01 2.C3 HB2 = 3.662(D), Expected = 2.96, Std = 0.4400, ChiSquare = 1.1061e-01 2.C3 HB3 = 2.954(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.8935e-01 2.C3 N = 120.212(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.9278e-01 2.P4 C = 179.352(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.4856e-02 2.P4 CA = 66.729(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.5340e-02 2.P4 CB = 32.840(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.0148e-01 2.P4 CG = 27.931(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.8507e-01 2.P4 CD = 50.916(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.4716e-01 2.P4 HA = 4.334(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.4148e-01 2.P4 HB2 = 2.550(D), Expected = 2.08, Std = 0.3500, ChiSquare = 1.7932e-01 2.P4 HB3 = 2.187(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.0345e-01 2.P4 HG2 = 2.375(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.5115e-01 2.P4 HG3 = 2.196(D), Expected = 1.90, Std = 0.3300, ChiSquare = 3.6974e-01 2.P4 HD2 = 4.078(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.2138e-01 2.P4 HD3 = 4.078(D), Expected = 3.61, Std = 0.3900, ChiSquare = 2.3014e-01 2.L5 C = 178.683(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9252e-01 2.L5 CA = 57.321(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.2453e-01 2.L5 CB = 42.553(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.9716e-01 2.L5 CG = 27.251(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.6852e-01 2.L5 CD1 = 25.494(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.2641e-01 2.L5 CD2 = 23.164(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.0224e-01 2.L5 H = 10.744(S), Expected = 8.23, Std = 0.6500, ChiSquare = 1.0987e-04 2.L5 HA = 4.289(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.4741e-01 2.L5 HB2 = 2.157(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.0765e-01 2.L5 HB3 = 1.622(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.7692e-01 2.L5 HG = 1.812(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6011e-01 2.L5 HD11 = 1.043(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.9536e-01 2.L5 HD12 = 1.043(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.9536e-01 2.L5 HD13 = 1.043(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.9536e-01 2.L5 HD21 = 1.058(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5804e-01 2.L5 HD22 = 1.058(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5804e-01 2.L5 HD23 = 1.058(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5804e-01 2.L5 N = 122.105(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4991e-01 2.E6 C = 179.719(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.4401e-01 2.E6 CA = 60.268(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5838e-01 2.E6 CB = 29.366(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0809e-01 2.E6 H = 7.100(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7092e-02 2.E6 HA = 4.064(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.5007e-01 2.E6 HB2 = 2.207(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.7321e-01 2.E6 HB3 = 2.207(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.4544e-01 2.E6 N = 116.903(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.7904e-01 2.K7 CA = 58.895(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.7665e-01 2.K7 CB = 31.797(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.7694e-01 2.K7 CG = 25.140(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.2491e-01 2.K7 CD = 29.176(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.4148e-01 2.K7 CE = 42.385(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.4607e-01 2.K7 H = 8.057(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2457e-01 2.K7 HA = 4.279(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8368e-01 2.K7 HB2 = 2.076(D), Expected = 1.78, Std = 0.2500, ChiSquare = 2.3641e-01 2.K7 HB3 = 1.977(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.8006e-01 2.K7 HG2 = 1.623(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.3052e-01 2.K7 HG3 = 1.600(D), Expected = 1.35, Std = 0.2800, ChiSquare = 3.7193e-01 2.K7 HD2 = 1.805(D), Expected = 1.61, Std = 0.2200, ChiSquare = 3.7542e-01 2.K7 HD3 = 1.805(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.5143e-01 2.K7 HE2 = 3.066(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.4224e-01 2.K7 HE3 = 3.062(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.4725e-01 2.K7 N = 119.202(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2400e-01 2.A8 C = 179.326(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.5651e-01 2.A8 CA = 55.534(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2663e-01 2.A8 CB = 17.824(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.1693e-01 2.A8 H = 8.303(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6370e-01 2.A8 HA = 4.167(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3260e-01 2.A8 HB1 = 1.690(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.9098e-01 2.A8 HB2 = 1.690(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.9098e-01 2.A8 HB3 = 1.690(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.9098e-01 2.A8 N = 122.047(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3824e-01 2.L9 C = 178.828(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.5326e-01 2.L9 CA = 58.534(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7129e-01 2.L9 CB = 42.238(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6945e-01 2.L9 CG = 27.239(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.7648e-01 2.L9 CD1 = 23.422(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1430e-01 2.L9 CD2 = 26.754(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.1170e-01 2.L9 H = 7.827(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3526e-01 2.L9 HA = 4.259(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.9673e-01 2.L9 HB2 = 2.202(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.1653e-02 2.L9 HB3 = 1.428(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.9829e-01 2.L9 HG = 1.925(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.0855e-01 2.L9 HD11 = 0.819(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.0535e-01 2.L9 HD12 = 0.819(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.0535e-01 2.L9 HD13 = 0.819(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.0535e-01 2.L9 HD21 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 2.L9 HD22 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 2.L9 HD23 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 2.L9 N = 118.304(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6188e-01 2.D10 C = 179.706(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.8873e-02 2.D10 CA = 58.097(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.3284e-02 2.D10 CB = 41.647(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.3589e-01 2.D10 H = 7.755(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.3862e-01 2.D10 HA = 4.563(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.3276e-01 2.D10 HB2 = 3.029(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.3465e-01 2.D10 HB3 = 3.023(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.9483e-01 2.D10 N = 119.120(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.9183e-01 2.V11 C = 180.466(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.0756e-02 2.V11 CA = 66.399(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.7169e-01 2.V11 CB = 32.006(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.8587e-01 2.V11 CG1 = 23.254(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.9461e-01 2.V11 CG2 = 21.313(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.7290e-01 2.V11 H = 8.460(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9970e-01 2.V11 HA = 3.942(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.6895e-01 2.V11 HB = 2.374(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.1823e-01 2.V11 HG11 = 1.258(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9732e-02 2.V11 HG12 = 1.258(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9732e-02 2.V11 HG13 = 1.258(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9732e-02 2.V11 HG21 = 0.951(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8969e-01 2.V11 HG22 = 0.951(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8969e-01 2.V11 HG23 = 0.951(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8969e-01 2.V11 N = 121.019(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7874e-01 2.M12 C = 179.588(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.0297e-01 2.M12 CA = 61.008(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.8062e-02 2.M12 CB = 33.340(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.7584e-01 2.M12 CG = 32.208(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.7314e-01 2.M12 CE = 16.906(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.1733e-01 2.M12 H = 8.798(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.6990e-01 2.M12 HA = 4.067(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.7487e-01 2.M12 HB2 = 2.574(D), Expected = 2.03, Std = 0.3400, ChiSquare = 1.0960e-01 2.M12 HB3 = 2.203(D), Expected = 1.99, Std = 0.3400, ChiSquare = 5.3101e-01 2.M12 HG2 = 2.841(D), Expected = 2.42, Std = 0.3500, ChiSquare = 2.2903e-01 2.M12 HG3 = 2.385(D), Expected = 2.39, Std = 0.3800, ChiSquare = 9.8950e-01 2.M12 HE1 = 1.892(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.9653e-01 2.M12 HE2 = 1.892(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.9653e-01 2.M12 HE3 = 1.892(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.9653e-01 2.M12 N = 124.076(D), Expected = 120.09, Std = 3.5700, ChiSquare = 2.6420e-01 2.V13 C = 177.976(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.1498e-01 2.V13 CA = 66.895(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2351e-01 2.V13 CB = 32.830(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5545e-01 2.V13 CG1 = 22.880(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.0675e-01 2.V13 CG2 = 21.690(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.8282e-01 2.V13 H = 8.438(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.2517e-01 2.V13 HA = 4.077(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.4553e-01 2.V13 HB = 2.390(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.0011e-01 2.V13 HG11 = 1.281(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2809e-02 2.V13 HG12 = 1.281(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2809e-02 2.V13 HG13 = 1.281(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2809e-02 2.V13 HG21 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 2.V13 HG22 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 2.V13 HG23 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 2.V13 N = 119.899(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.8459e-01 2.S14 C = 178.697(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.7771e-02 2.S14 CA = 62.304(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3380e-02 2.S14 H = 8.882(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0757e-01 2.S14 HA = 4.110(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.5497e-01 2.S14 N = 114.212(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.5687e-01 2.T15 C = 175.131(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.3702e-01 2.T15 CA = 68.075(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.3783e-02 2.T15 CB = 68.135(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.2781e-01 2.T15 CG2 = 22.443(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.2111e-01 2.T15 H = 8.626(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.3356e-01 2.T15 HA = 4.435(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.5846e-01 2.T15 HB = 4.015(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.3857e-01 2.T15 HG21 = 1.533(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.7507e-02 2.T15 HG22 = 1.533(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.7507e-02 2.T15 HG23 = 1.533(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.7507e-02 2.T15 N = 117.955(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.9356e-01 2.F16 C = 176.953(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.4109e-01 2.F16 CA = 62.667(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.4290e-02 2.F16 CB = 39.782(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.2072e-01 2.F16 CD1 = 131.823(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.3684e-01 2.F16 CD2 = 131.823(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.6318e-01 2.F16 CE1 = 135.772(S), Expected = 130.71, Std = 1.3000, ChiSquare = 9.8667e-05 2.F16 CE2 = 135.772(S), Expected = 130.76, Std = 1.1300, ChiSquare = 9.1902e-06 2.F16 H = 7.060(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.0988e-02 2.F16 HA = 3.580(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.5460e-02 2.F16 HB2 = 3.046(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.0106e-01 2.F16 HB3 = 2.605(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.1651e-01 2.F16 HD1 = 5.626(S), Expected = 7.06, Std = 0.3100, ChiSquare = 3.7314e-06 2.F16 HD2 = 5.626(S), Expected = 7.06, Std = 0.3100, ChiSquare = 3.7314e-06 2.F16 HE1 = 6.283(D), Expected = 7.08, Std = 0.3100, ChiSquare = 1.0141e-02 2.F16 HE2 = 6.283(D), Expected = 7.08, Std = 0.3200, ChiSquare = 1.2752e-02 2.F16 N = 119.496(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.1947e-01 2.H17 CA = 57.507(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.6918e-01 2.H17 CB = 29.896(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.6801e-01 2.H17 CD2 = 120.791(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.2987e-01 2.H17 H = 7.006(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.9569e-02 2.H17 HA = 4.809(D), Expected = 4.61, Std = 0.4300, ChiSquare = 6.4351e-01 2.H17 HB2 = 3.410(D), Expected = 3.10, Std = 0.3600, ChiSquare = 3.8918e-01 2.H17 HB3 = 2.959(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.3120e-01 2.H17 HD2 = 7.409(D), Expected = 7.00, Std = 0.4300, ChiSquare = 3.4152e-01 2.H17 N = 113.940(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.5058e-01 2.K18 C = 176.743(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.5893e-01 2.K18 CA = 58.895(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.7665e-01 2.K18 CB = 32.559(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9674e-01 2.K18 CG = 24.983(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3441e-01 2.K18 CD = 30.132(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.7784e-01 2.K18 CE = 42.293(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.2310e-01 2.K18 H = 7.776(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.9019e-01 2.K18 HA = 3.992(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.2751e-01 2.K18 HB2 = 1.912(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.9750e-01 2.K18 HB3 = 1.814(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.8403e-01 2.K18 HG2 = 1.441(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8479e-01 2.K18 HG3 = 0.836(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.6400e-02 2.K18 HD2 = 1.746(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.3646e-01 2.K18 HD3 = 1.686(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9586e-01 2.K18 HE2 = 2.957(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.4560e-01 2.K18 HE3 = 2.959(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.0646e-01 2.K18 N = 121.117(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.8582e-01 2.Y19 C = 176.140(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.1000e-01 2.Y19 CA = 59.680(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.3689e-01 2.Y19 CB = 41.020(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.3126e-01 2.Y19 CD1 = 133.788(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.8425e-01 2.Y19 CD2 = 133.788(D), Expected = 132.73, Std = 1.3000, ChiSquare = 4.1573e-01 2.Y19 CE1 = 117.619(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.9383e-01 2.Y19 CE2 = 117.619(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.1178e-01 2.Y19 H = 6.865(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.6245e-02 2.Y19 HA = 4.351(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.1833e-01 2.Y19 HB2 = 2.937(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.4183e-01 2.Y19 HB3 = 2.350(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.0897e-01 2.Y19 HD1 = 7.413(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.0740e-01 2.Y19 HD2 = 7.413(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.0740e-01 2.Y19 HE1 = 6.846(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.2557e-01 2.Y19 HE2 = 6.846(D), Expected = 6.71, Std = 0.2300, ChiSquare = 5.5432e-01 2.Y19 N = 113.201(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.1400e-02 2.S20 C = 176.665(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.3446e-01 2.S20 CA = 62.007(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.1230e-01 2.S20 CB = 61.319(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3669e-02 2.S20 H = 8.332(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.2977e-01 2.S20 HA = 3.547(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.9674e-02 2.S20 HB2 = 3.077(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.3181e-03 2.S20 HB3 = 2.172(S), Expected = 3.85, Std = 0.2700, ChiSquare = 5.1385e-10 2.S20 N = 113.387(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.1115e-01 2.G21 C = 173.728(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.3979e-01 2.G21 CA = 45.548(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8253e-01 2.G21 H = 7.778(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.9575e-01 2.G21 HA2 = 4.143(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.4009e-01 2.G21 HA3 = 3.882(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.6120e-01 2.G21 N = 110.599(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1029e-01 2.K22 C = 177.569(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.4229e-01 2.K22 CA = 60.218(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.3742e-01 2.K22 CB = 32.988(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1143e-01 2.K22 CG = 25.919(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.6250e-01 2.K22 CD = 29.229(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0330e-01 2.K22 CE = 42.273(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.4045e-01 2.K22 H = 7.234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.1109e-01 2.K22 HA = 3.998(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3646e-01 2.K22 HB2 = 2.186(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.0438e-01 2.K22 HB3 = 2.038(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.6972e-01 2.K22 HG2 = 1.721(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.7702e-01 2.K22 HG3 = 1.475(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.5529e-01 2.K22 HD2 = 1.915(D), Expected = 1.61, Std = 0.2200, ChiSquare = 1.6564e-01 2.K22 HD3 = 1.806(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.4909e-01 2.K22 HE2 = 3.048(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.0051e-01 2.K22 HE3 = 3.048(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.9019e-01 2.K22 N = 122.254(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.4945e-01 2.E23 C = 177.005(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.4481e-01 2.E23 CA = 54.583(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9034e-01 2.E23 CB = 34.331(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.1998e-02 2.E23 CG = 35.991(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2034e-01 2.E23 H = 9.611(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.9917e-02 2.E23 HA = 4.651(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.2805e-01 2.E23 HB2 = 1.986(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7138e-01 2.E23 HB3 = 1.828(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.8122e-01 2.E23 HG2 = 2.252(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.3169e-01 2.E23 HG3 = 2.142(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.2349e-01 2.E23 N = 116.364(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.1595e-01 2.G24 C = 173.728(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.3979e-01 2.G24 CA = 46.452(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.1086e-01 2.G24 H = 8.992(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0846e-01 2.G24 HA2 = 3.943(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4183e-01 2.G24 HA3 = 3.784(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.5389e-01 2.G24 N = 113.470(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.2614e-01 2.D25 C = 179.457(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.0662e-02 2.D25 CA = 55.259(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.7925e-01 2.D25 CB = 41.929(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.1729e-01 2.D25 H = 8.603(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.1344e-01 2.D25 HA = 4.490(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.5466e-01 2.D25 HB2 = 2.889(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.1569e-01 2.D25 HB3 = 2.710(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.5827e-01 2.D25 N = 126.249(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.4691e-01 2.K26 C = 176.914(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.9103e-01 2.K26 CA = 58.025(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.2510e-01 2.K26 CB = 31.430(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.4484e-01 2.K26 CG = 25.000(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.2245e-01 2.K26 CD = 29.194(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.2847e-01 2.K26 CE = 42.361(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.6570e-01 2.K26 H = 9.346(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.4021e-02 2.K26 HA = 4.412(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.4690e-01 2.K26 HB2 = 1.593(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.5446e-01 2.K26 HB3 = 1.432(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.5398e-01 2.K26 HG2 = 1.298(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8184e-01 2.K26 HG3 = 1.268(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.6963e-01 2.K26 HD2 = 1.632(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.2034e-01 2.K26 HD3 = 1.632(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.8435e-01 2.K26 HE2 = 3.002(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.6605e-01 2.K26 HE3 = 3.002(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.4552e-01 2.K26 N = 131.920(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.9355e-03 2.F27 C = 173.663(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.7728e-01 2.F27 CA = 56.203(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.6518e-01 2.F27 CB = 39.146(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.8634e-01 2.F27 CD1 = 131.727(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.0086e-01 2.F27 CD2 = 131.727(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.3098e-01 2.F27 CE1 = 129.844(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.0531e-01 2.F27 CE2 = 129.844(D), Expected = 130.76, Std = 1.1300, ChiSquare = 4.1758e-01 2.F27 H = 9.572(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.2311e-02 2.F27 HA = 4.851(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.9822e-01 2.F27 HB2 = 3.781(D), Expected = 3.00, Std = 0.3700, ChiSquare = 3.4789e-02 2.F27 HB3 = 3.166(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.5519e-01 2.F27 HD1 = 7.491(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.6443e-01 2.F27 HD2 = 7.491(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.6443e-01 2.F27 HE1 = 7.423(D), Expected = 7.08, Std = 0.3100, ChiSquare = 2.6853e-01 2.F27 HE2 = 7.423(D), Expected = 7.08, Std = 0.3200, ChiSquare = 2.8378e-01 2.F27 N = 119.930(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.0100e-01 2.K28 C = 174.619(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.1226e-01 2.K28 CA = 55.377(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.7461e-01 2.K28 CB = 39.153(S), Expected = 32.79, Std = 1.7800, ChiSquare = 3.5060e-04 2.K28 CG = 26.294(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.1406e-01 2.K28 CD = 30.359(D), Expected = 28.96, Std = 1.0800, ChiSquare = 1.9519e-01 2.K28 CE = 42.213(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9365e-01 2.K28 H = 7.197(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7924e-02 2.K28 HA = 5.169(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.1034e-02 2.K28 HB2 = 1.718(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.0413e-01 2.K28 HB3 = 1.721(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.4390e-01 2.K28 HG2 = 1.520(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.6399e-01 2.K28 HG3 = 1.336(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.6012e-01 2.K28 HD2 = 1.713(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.3965e-01 2.K28 HD3 = 1.513(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9251e-01 2.K28 HE2 = 3.139(D), Expected = 2.92, Std = 0.1900, ChiSquare = 2.4906e-01 2.K28 HE3 = 3.139(D), Expected = 2.91, Std = 0.2000, ChiSquare = 2.5221e-01 2.K28 N = 115.269(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.2517e-01 2.L29 C = 175.878(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.7438e-01 2.L29 CA = 52.745(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7709e-01 2.L29 CB = 43.648(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.7665e-01 2.L29 CG = 25.455(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.2838e-01 2.L29 CD1 = 27.512(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.9093e-02 2.L29 CD2 = 24.425(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.2541e-01 2.L29 H = 9.658(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8026e-02 2.L29 HA = 5.258(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5962e-02 2.L29 HB2 = 2.154(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.0960e-01 2.L29 HB3 = 1.239(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.3506e-01 2.L29 HG = 1.196(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.4134e-01 2.L29 HD11 = 0.768(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 2.L29 HD12 = 0.768(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 2.L29 HD13 = 0.768(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 2.L29 HD21 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L29 HD22 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L29 HD23 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L29 N = 125.725(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.2167e-01 2.N30 C = 175.341(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.6836e-01 2.N30 CA = 50.847(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.5202e-01 2.N30 CB = 37.565(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.0562e-01 2.N30 H = 9.628(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.0910e-02 2.N30 HA = 4.803(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.1180e-01 2.N30 HB2 = 3.482(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.0178e-02 2.N30 HB3 = 3.047(D), Expected = 2.75, Std = 0.3300, ChiSquare = 3.6812e-01 2.N30 HD21 = 7.610(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.8805e-01 2.N30 HD22 = 7.451(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.2563e-01 2.N30 N = 123.459(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.6109e-01 2.N30 ND2 = 109.911(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.0298e-01 2.K31 C = 177.949(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.1279e-01 2.K31 CA = 61.169(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.5146e-02 2.K31 CB = 32.197(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.3902e-01 2.K31 CG = 24.944(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.6189e-01 2.K31 CD = 29.508(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.1187e-01 2.K31 CE = 41.921(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.6984e-01 2.K31 H = 8.388(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.4140e-01 2.K31 HA = 4.038(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.9800e-01 2.K31 HB2 = 1.900(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.3123e-01 2.K31 HB3 = 1.900(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.5345e-01 2.K31 HG2 = 1.572(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.3720e-01 2.K31 HG3 = 1.499(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.9463e-01 2.K31 HD2 = 1.778(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.4508e-01 2.K31 HD3 = 1.778(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.1846e-01 2.K31 HE2 = 3.042(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.2080e-01 2.K31 HE3 = 3.042(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.0925e-01 2.K31 N = 116.427(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.2010e-01 2.S32 C = 177.556(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7826e-02 2.S32 CA = 61.516(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7678e-01 2.S32 CB = 62.839(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.1613e-01 2.S32 H = 7.664(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.9645e-01 2.S32 HA = 4.156(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.1794e-01 2.S32 HB2 = 4.002(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.2555e-01 2.S32 HB3 = 4.003(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.7094e-01 2.S32 N = 114.823(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.7893e-01 2.E33 C = 178.670(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.5597e-01 2.E33 CA = 59.097(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.9519e-01 2.E33 CB = 31.085(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.3197e-01 2.E33 CG = 36.277(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.8839e-01 2.E33 H = 8.691(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4063e-01 2.E33 HA = 4.073(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.6595e-01 2.E33 HB2 = 2.230(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.1731e-01 2.E33 HG2 = 2.518(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.3762e-01 2.E33 HG3 = 2.422(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.3432e-01 2.E33 N = 123.350(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4123e-01 2.L34 C = 177.831(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.7102e-01 2.L34 CA = 58.056(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5276e-01 2.L34 CB = 41.806(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.8863e-01 2.L34 CG = 27.246(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.7183e-01 2.L34 CD1 = 26.068(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.9655e-01 2.L34 CD2 = 22.969(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.2485e-01 2.L34 H = 8.926(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8427e-01 2.L34 HA = 3.960(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4370e-01 2.L34 HB2 = 2.030(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.1672e-01 2.L34 HB3 = 1.383(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.0353e-01 2.L34 HG = 1.541(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.2516e-01 2.L34 HD11 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 2.L34 HD12 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 2.L34 HD13 = 0.787(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9487e-01 2.L34 HD21 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 2.L34 HD22 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 2.L34 HD23 = 0.770(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.9030e-01 2.L34 N = 118.973(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.5914e-01 2.K35 C = 179.064(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2551e-01 2.K35 CA = 60.179(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4218e-01 2.K35 CB = 31.735(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.5338e-01 2.K35 CG = 24.500(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.2999e-01 2.K35 CD = 29.613(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.4543e-01 2.K35 CE = 41.892(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.9805e-01 2.K35 H = 7.967(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.1014e-01 2.K35 HA = 3.450(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.2373e-02 2.K35 HB2 = 1.783(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.9043e-01 2.K35 HB3 = 1.381(D), Expected = 1.74, Std = 0.2700, ChiSquare = 1.8364e-01 2.K35 HG2 = 0.898(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.9465e-02 2.K35 HG3 = 0.887(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.8215e-02 2.K35 HD2 = 1.385(D), Expected = 1.61, Std = 0.2200, ChiSquare = 3.0644e-01 2.K35 HD3 = 1.385(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.2843e-01 2.K35 HE2 = 2.764(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.1162e-01 2.K35 HE3 = 2.764(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.6539e-01 2.K35 N = 118.436(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.8808e-01 2.E36 C = 176.547(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.6844e-01 2.E36 CA = 60.031(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9459e-01 2.E36 CB = 29.501(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6728e-01 2.E36 CG = 36.692(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.2479e-01 2.E36 H = 7.847(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.1299e-01 2.E36 HA = 3.880(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.6682e-01 2.E36 HB2 = 2.205(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.7834e-01 2.E36 HB3 = 2.205(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.4990e-01 2.E36 HG2 = 2.500(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.7341e-01 2.E36 HG3 = 2.449(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.6571e-01 2.E36 N = 121.732(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.6023e-01 2.L37 C = 179.378(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2779e-01 2.L37 CA = 59.481(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.9882e-02 2.L37 CB = 42.054(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.9169e-01 2.L37 CG = 28.541(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.0940e-01 2.L37 CD1 = 27.838(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.9878e-02 2.L37 CD2 = 24.089(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.8170e-01 2.L37 H = 7.942(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5771e-01 2.L37 HA = 2.596(S), Expected = 4.32, Std = 0.4700, ChiSquare = 2.4437e-04 2.L37 HB2 = 1.673(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.5300e-01 2.L37 HB3 = 1.142(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9372e-01 2.L37 HG = 1.315(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.5458e-01 2.L37 HD11 = 0.907(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7499e-01 2.L37 HD12 = 0.907(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7499e-01 2.L37 HD13 = 0.907(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7499e-01 2.L37 HD21 = 0.863(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4651e-01 2.L37 HD22 = 0.863(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4651e-01 2.L37 HD23 = 0.863(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4651e-01 2.L37 N = 121.009(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2727e-01 2.L38 C = 178.067(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8648e-01 2.L38 CA = 59.310(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.3203e-02 2.L38 CB = 42.583(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.8454e-01 2.L38 CG = 28.132(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.1904e-01 2.L38 CD1 = 25.271(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.2894e-01 2.L38 CD2 = 25.937(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.6700e-01 2.L38 H = 8.557(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.1491e-01 2.L38 HA = 3.806(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.7412e-01 2.L38 HB2 = 1.898(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.9696e-01 2.L38 HB3 = 1.668(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.8099e-01 2.L38 HG = 1.902(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.3488e-01 2.L38 HD11 = 1.004(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.6433e-01 2.L38 HD12 = 1.004(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.6433e-01 2.L38 HD13 = 1.004(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.6433e-01 2.L38 HD21 = 0.927(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9694e-01 2.L38 HD22 = 0.927(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9694e-01 2.L38 HD23 = 0.927(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9694e-01 2.L38 N = 118.935(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.5325e-01 2.T39 C = 176.481(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.7010e-01 2.T39 CA = 65.802(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.6666e-01 2.T39 CB = 69.818(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.5695e-01 2.T39 CG2 = 21.637(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.3753e-01 2.T39 H = 7.943(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3192e-01 2.T39 HA = 3.906(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.4843e-01 2.T39 HB = 4.238(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.3674e-01 2.T39 HG21 = 1.352(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.5666e-01 2.T39 HG22 = 1.352(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.5666e-01 2.T39 HG23 = 1.352(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.5666e-01 2.T39 N = 108.236(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.3043e-01 2.R40 C = 178.683(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.6284e-01 2.R40 CA = 57.663(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.9907e-01 2.R40 CB = 31.414(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.9642e-01 2.R40 CG = 28.170(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.2371e-01 2.R40 CD = 43.455(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3745e-01 2.R40 H = 8.115(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3764e-01 2.R40 HA = 4.421(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.9252e-01 2.R40 HB2 = 2.184(D), Expected = 1.79, Std = 0.2700, ChiSquare = 1.4449e-01 2.R40 HB3 = 2.001(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.8940e-01 2.R40 HG2 = 1.843(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.1196e-01 2.R40 HG3 = 2.003(D), Expected = 1.54, Std = 0.2900, ChiSquare = 1.1037e-01 2.R40 HD2 = 3.403(D), Expected = 3.12, Std = 0.2400, ChiSquare = 2.3833e-01 2.R40 HD3 = 3.403(D), Expected = 3.10, Std = 0.2600, ChiSquare = 2.4386e-01 2.R40 N = 116.129(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.0434e-01 2.E41 C = 177.530(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.3502e-01 2.E41 CA = 55.064(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.8040e-01 2.E41 CB = 29.960(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7681e-01 2.E41 CG = 35.785(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.8477e-01 2.E41 H = 8.575(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7796e-01 2.E41 HA = 4.936(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.4294e-02 2.E41 HB2 = 2.415(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.9979e-02 2.E41 HB3 = 2.169(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.3642e-01 2.E41 HG2 = 2.622(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.3701e-02 2.E41 N = 112.916(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.5870e-02 2.L42 CA = 53.188(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5354e-01 2.L42 CB = 44.150(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.2772e-01 2.L42 CG = 26.529(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1950e-01 2.L42 CD1 = 24.389(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.3509e-01 2.L42 CD2 = 26.715(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.1696e-01 2.L42 H = 7.702(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.1662e-01 2.L42 HA = 5.487(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.3029e-02 2.L42 HB2 = 2.128(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.2763e-01 2.L42 HB3 = 1.925(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6059e-01 2.L42 HG = 1.545(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.1553e-01 2.L42 HD11 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 2.L42 HD12 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 2.L42 HD13 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 2.L42 HD21 = 0.705(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3130e-01 2.L42 HD22 = 0.705(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3130e-01 2.L42 HD23 = 0.705(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3130e-01 2.L42 N = 119.303(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1206e-01 2.P43 C = 180.597(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.0844e-02 2.P43 CA = 66.109(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.7506e-02 2.P43 CB = 31.101(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.2559e-01 2.P43 CG = 28.532(D), Expected = 27.17, Std = 1.0900, ChiSquare = 2.1147e-01 2.P43 CD = 51.592(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.9885e-01 2.P43 HA = 4.348(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.7479e-01 2.P43 HB2 = 2.414(D), Expected = 2.08, Std = 0.3500, ChiSquare = 3.3994e-01 2.P43 HB3 = 2.030(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.3359e-01 2.P43 HG2 = 2.103(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.7680e-01 2.P43 HG3 = 2.060(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.2778e-01 2.P43 HD2 = 3.741(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.9486e-01 2.P43 HD3 = 3.228(D), Expected = 3.61, Std = 0.3900, ChiSquare = 3.2734e-01 2.S44 C = 175.196(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3771e-01 2.S44 CA = 61.246(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.2235e-01 2.S44 CB = 61.998(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.2339e-01 2.S44 H = 9.807(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6497e-03 2.S44 HA = 4.234(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.3855e-01 2.S44 HB2 = 3.603(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.6786e-01 2.S44 HB3 = 3.475(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.6487e-01 2.S44 N = 116.769(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8951e-01 2.F45 C = 174.882(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.8689e-01 2.F45 CA = 58.921(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.4349e-01 2.F45 CB = 39.673(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.7944e-01 2.F45 CD1 = 131.831(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.3155e-01 2.F45 CD2 = 131.831(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.5757e-01 2.F45 CE1 = 130.737(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.8343e-01 2.F45 CE2 = 130.737(D), Expected = 130.76, Std = 1.1300, ChiSquare = 9.8376e-01 2.F45 H = 7.948(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.6717e-01 2.F45 HA = 4.473(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.8298e-01 2.F45 HB2 = 3.387(D), Expected = 3.00, Std = 0.3700, ChiSquare = 2.9559e-01 2.F45 HB3 = 2.866(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.7288e-01 2.F45 HD1 = 7.192(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7025e-01 2.F45 HD2 = 7.192(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7025e-01 2.F45 HE1 = 7.007(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.1383e-01 2.F45 HE2 = 7.007(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.1955e-01 2.F45 N = 117.235(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.4181e-01 2.L46 C = 177.936(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3281e-01 2.L46 CA = 55.362(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0359e-01 2.L46 CB = 43.589(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.9630e-01 2.L46 CG = 26.754(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.8114e-01 2.L46 CD1 = 25.634(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.6540e-01 2.L46 CD2 = 24.211(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.2455e-01 2.L46 H = 7.286(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.4642e-01 2.L46 HA = 4.466(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.5608e-01 2.L46 HB2 = 1.820(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.3681e-01 2.L46 HB3 = 1.820(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.0466e-01 2.L46 HG = 1.941(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.9153e-01 2.L46 HD11 = 1.053(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7919e-01 2.L46 HD12 = 1.053(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7919e-01 2.L46 HD13 = 1.053(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7919e-01 2.L46 HD21 = 0.977(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9437e-01 2.L46 HD22 = 0.977(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9437e-01 2.L46 HD23 = 0.977(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9437e-01 2.L46 N = 119.086(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7691e-01 2.G47 C = 174.515(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.3153e-01 2.G47 CA = 44.786(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.7383e-01 2.G47 H = 8.581(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9938e-01 2.G47 HA2 = 4.235(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.7386e-01 2.G47 HA3 = 4.007(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7244e-01 2.G47 N = 107.993(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.6477e-01 2.K48 C = 177.530(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.5632e-01 2.K48 CA = 57.526(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9346e-01 2.K48 CB = 33.116(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5468e-01 2.K48 CG = 25.199(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.8451e-01 2.K48 CD = 29.173(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.4365e-01 2.K48 CE = 42.452(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.9311e-01 2.K48 H = 8.572(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2434e-01 2.K48 HA = 4.259(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8006e-01 2.K48 HB2 = 1.962(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.6661e-01 2.K48 HB3 = 1.855(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.7016e-01 2.K48 HG2 = 1.549(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.9116e-01 2.K48 HG3 = 1.549(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.7726e-01 2.K48 HD2 = 1.759(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.9823e-01 2.K48 HD3 = 1.760(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.6706e-01 2.K48 HE2 = 3.069(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.3292e-01 2.K48 HE3 = 3.069(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.2661e-01 2.K48 N = 119.421(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.6567e-01 2.R49 C = 176.153(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9926e-01 2.R49 CA = 56.050(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.5528e-01 2.R49 CB = 30.697(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.9869e-01 2.R49 CG = 27.222(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.9202e-01 2.R49 CD = 43.546(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.6092e-01 2.R49 H = 8.257(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7777e-01 2.R49 HA = 4.542(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.9883e-01 2.R49 HB2 = 1.974(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.9557e-01 2.R49 HB3 = 1.828(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.0812e-01 2.R49 HG2 = 1.785(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.2586e-01 2.R49 HG3 = 1.652(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.9934e-01 2.R49 HD2 = 3.319(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.0701e-01 2.R49 HD3 = 3.233(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.0897e-01 2.R49 N = 119.342(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9196e-01 2.T50 C = 173.885(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.0977e-01 2.T50 CA = 61.405(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.5301e-01 2.T50 CB = 69.418(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.4820e-01 2.T50 CG2 = 21.888(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.6074e-01 2.T50 H = 8.302(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2034e-01 2.T50 HA = 4.427(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.4519e-01 2.T50 HB = 4.483(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.4288e-01 2.T50 HG21 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 2.T50 HG22 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 2.T50 HG23 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 2.T50 N = 114.007(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.6610e-01 2.D51 C = 176.219(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.1762e-01 2.D51 CA = 53.177(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.5608e-01 2.D51 CB = 41.895(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.3096e-01 2.D51 H = 8.247(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1350e-01 2.D51 HA = 4.754(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.0830e-01 2.D51 HB2 = 2.957(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.6201e-01 2.D51 HB3 = 2.851(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.9515e-01 2.D51 N = 122.142(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.9911e-01 2.E52 C = 179.090(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.5493e-01 2.E52 CA = 60.124(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7972e-01 2.E52 CB = 29.667(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4194e-01 2.E52 CG = 36.467(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.6418e-01 2.E52 H = 8.793(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3260e-01 2.E52 HA = 4.175(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.5486e-01 2.E52 HB2 = 2.166(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.8691e-01 2.E52 HB3 = 2.130(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.4273e-01 2.E52 HG2 = 2.417(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.8393e-01 2.E52 HG3 = 2.417(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.4780e-01 2.E52 N = 121.154(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.8939e-01 2.A53 C = 180.099(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.6807e-01 2.A53 CA = 54.944(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6224e-01 2.A53 CB = 18.005(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.8288e-01 2.A53 H = 8.337(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1939e-01 2.A53 HA = 4.239(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.6193e-01 2.A53 HB1 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 2.A53 HB2 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 2.A53 HB3 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 2.A53 N = 121.346(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.9459e-01 2.A54 C = 179.234(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.8305e-01 2.A54 CA = 54.446(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.0951e-01 2.A54 CB = 18.547(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0026e-01 2.A54 H = 7.874(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.8690e-01 2.A54 HA = 4.095(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.0766e-01 2.A54 HB1 = 1.315(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9292e-01 2.A54 HB2 = 1.315(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9292e-01 2.A54 HB3 = 1.315(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9292e-01 2.A54 N = 121.471(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.1926e-01 2.F55 C = 176.547(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.7117e-01 2.F55 CA = 60.572(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.3222e-01 2.F55 CB = 39.096(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.6883e-01 2.F55 CD1 = 131.699(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.1967e-01 2.F55 CD2 = 131.699(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.5088e-01 2.F55 CE1 = 131.098(D), Expected = 130.71, Std = 1.3000, ChiSquare = 7.6535e-01 2.F55 CE2 = 131.098(D), Expected = 130.76, Std = 1.1300, ChiSquare = 7.6485e-01 2.F55 H = 7.778(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.1890e-01 2.F55 HA = 4.250(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.0499e-01 2.F55 HB2 = 3.175(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.3623e-01 2.F55 HB3 = 3.039(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.8524e-01 2.F55 HD1 = 7.218(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.1028e-01 2.F55 HD2 = 7.218(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.1028e-01 2.F55 HE1 = 7.219(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.5387e-01 2.F55 HE2 = 7.219(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.6402e-01 2.F55 N = 115.504(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.3671e-01 2.Q56 C = 178.002(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.8556e-01 2.Q56 CA = 59.169(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.2456e-01 2.Q56 CB = 28.437(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.7907e-01 2.Q56 CG = 33.796(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.7413e-01 2.Q56 H = 7.906(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.9459e-01 2.Q56 HA = 3.984(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.1569e-01 2.Q56 HB2 = 2.241(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.4487e-01 2.Q56 HB3 = 2.217(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.8170e-01 2.Q56 HG2 = 2.513(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.7472e-01 2.Q56 HG3 = 2.513(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.4191e-01 2.Q56 HE21 = 7.516(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.3966e-01 2.Q56 HE22 = 6.933(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.4326e-01 2.Q56 N = 119.642(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.4508e-01 2.Q56 NE2 = 112.291(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.0664e-01 2.K57 C = 178.225(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.2807e-01 2.K57 CA = 58.736(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.1690e-01 2.K57 CB = 31.533(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.8008e-01 2.K57 CG = 25.114(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.4287e-01 2.K57 CD = 28.629(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.5924e-01 2.K57 CE = 42.455(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.9081e-01 2.K57 H = 8.111(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.9525e-01 2.K57 HA = 4.138(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.6418e-01 2.K57 HB2 = 1.873(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.0989e-01 2.K57 HB3 = 1.921(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.0262e-01 2.K57 HG2 = 1.378(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.7545e-01 2.K57 HG3 = 1.462(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.8916e-01 2.K57 HD2 = 1.654(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.4148e-01 2.K57 HD3 = 1.777(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.2108e-01 2.K57 HE2 = 3.040(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.2766e-01 2.K57 HE3 = 3.040(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.1569e-01 2.K57 N = 121.784(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.4563e-01 2.L58 C = 177.884(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5162e-01 2.L58 CA = 58.540(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7041e-01 2.L58 CB = 41.893(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2446e-01 2.L58 CG = 27.123(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.5518e-01 2.L58 CD1 = 25.198(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.6370e-01 2.L58 CD2 = 26.279(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.8980e-01 2.L58 H = 8.347(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5715e-01 2.L58 HA = 3.871(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.3942e-01 2.L58 HB2 = 1.744(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.9349e-01 2.L58 HB3 = 1.572(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.8515e-01 2.L58 HG = 1.389(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.1387e-01 2.L58 HD11 = 0.866(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7866e-01 2.L58 HD12 = 0.866(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7866e-01 2.L58 HD13 = 0.866(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7866e-01 2.L58 HD21 = 0.804(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.9859e-01 2.L58 HD22 = 0.804(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.9859e-01 2.L58 HD23 = 0.804(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.9859e-01 2.L58 N = 120.113(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5419e-01 2.M59 C = 177.504(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.2641e-01 2.M59 CA = 58.578(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.6841e-01 2.M59 CB = 30.993(D), Expected = 32.99, Std = 2.2400, ChiSquare = 3.7265e-01 2.M59 CG = 32.697(D), Expected = 32.01, Std = 1.2400, ChiSquare = 5.7956e-01 2.M59 CE = 17.342(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.6332e-01 2.M59 H = 7.958(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.1473e-01 2.M59 HA = 3.873(D), Expected = 4.41, Std = 0.4800, ChiSquare = 2.6325e-01 2.M59 HB2 = 2.174(D), Expected = 2.03, Std = 0.3400, ChiSquare = 6.7191e-01 2.M59 HB3 = 1.856(D), Expected = 1.99, Std = 0.3400, ChiSquare = 6.9349e-01 2.M59 HG2 = 2.531(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.5113e-01 2.M59 HG3 = 2.432(D), Expected = 2.39, Std = 0.3800, ChiSquare = 9.1199e-01 2.M59 HE1 = 1.903(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.7745e-01 2.M59 HE2 = 1.903(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.7745e-01 2.M59 HE3 = 1.903(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.7745e-01 2.M59 N = 116.081(D), Expected = 120.09, Std = 3.5700, ChiSquare = 2.6145e-01 2.S60 C = 177.268(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.2367e-01 2.S60 CA = 61.736(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4511e-01 2.S60 CB = 62.978(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.7862e-01 2.S60 H = 8.075(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.2825e-01 2.S60 HA = 4.243(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.5352e-01 2.S60 HB2 = 4.067(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.5446e-01 2.S60 HB3 = 4.067(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.2157e-01 2.S60 N = 112.647(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.0202e-01 2.N61 C = 177.359(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.4319e-01 2.N61 CA = 55.005(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.3583e-01 2.N61 CB = 37.099(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.4649e-01 2.N61 H = 8.333(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.9113e-01 2.N61 HA = 4.453(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.4666e-01 2.N61 HB2 = 3.149(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.7415e-01 2.N61 HB3 = 2.894(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.6257e-01 2.N61 HD21 = 7.403(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.1208e-01 2.N61 HD22 = 6.625(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.9325e-01 2.N61 N = 120.093(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.7290e-01 2.N61 ND2 = 108.014(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.3690e-02 2.L62 C = 178.644(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.0352e-01 2.L62 CA = 55.209(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.4699e-01 2.L62 CB = 44.281(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.9445e-01 2.L62 CG = 25.828(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.8679e-01 2.L62 CD1 = 21.236(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.8438e-02 2.L62 CD2 = 24.407(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.3367e-01 2.L62 H = 7.714(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2729e-01 2.L62 HA = 4.332(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.7963e-01 2.L62 HB2 = 1.791(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.9448e-01 2.L62 HB3 = 1.271(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.8915e-01 2.L62 HG = 2.050(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.0176e-01 2.L62 HD11 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 2.L62 HD12 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 2.L62 HD13 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 2.L62 HD21 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L62 HD22 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L62 HD23 = 0.288(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.2747e-01 2.L62 N = 114.771(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9111e-02 2.D63 C = 177.058(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.0692e-01 2.D63 CA = 53.154(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.4926e-01 2.D63 CB = 39.398(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.6029e-01 2.D63 H = 7.869(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4705e-01 2.D63 HA = 4.777(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.5897e-01 2.D63 HB2 = 2.930(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.1927e-01 2.D63 HB3 = 2.443(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.3834e-01 2.D63 N = 117.571(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.2506e-01 2.S64 C = 175.668(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.4232e-01 2.S64 CA = 61.538(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7340e-01 2.S64 CB = 64.222(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.7554e-01 2.S64 H = 8.253(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6350e-01 2.S64 HA = 4.350(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.4518e-01 2.S64 HB2 = 4.063(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.6417e-01 2.S64 HB3 = 3.996(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.8869e-01 2.S64 N = 124.019(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.7908e-02 2.N65 C = 174.777(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.8299e-01 2.N65 CA = 51.925(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.9032e-01 2.N65 CB = 37.362(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.3199e-01 2.N65 H = 8.016(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.0705e-01 2.N65 HA = 4.853(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1122e-01 2.N65 HB2 = 3.305(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.1032e-01 2.N65 HB3 = 2.822(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.2729e-01 2.N65 HD21 = 7.851(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.9660e-01 2.N65 HD22 = 6.652(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.1929e-01 2.N65 N = 115.165(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.5018e-01 2.N65 ND2 = 113.347(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.8892e-01 2.R66 C = 175.563(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.7650e-01 2.R66 CA = 57.107(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8401e-01 2.R66 CB = 26.822(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.4080e-02 2.R66 CG = 27.493(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.1356e-01 2.R66 CD = 43.456(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3660e-01 2.R66 H = 7.785(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.5573e-01 2.R66 HA = 4.161(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.6252e-01 2.R66 HB2 = 2.049(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.3743e-01 2.R66 HB3 = 2.050(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.0034e-01 2.R66 HG2 = 1.702(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.2492e-01 2.R66 HG3 = 1.622(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.7736e-01 2.R66 HD2 = 3.340(D), Expected = 3.12, Std = 0.2400, ChiSquare = 3.5932e-01 2.R66 HD3 = 3.250(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.6399e-01 2.R66 N = 115.624(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5957e-01 2.D67 C = 177.281(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.1466e-01 2.D67 CA = 52.976(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.9848e-01 2.D67 CB = 40.916(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.8227e-01 2.D67 H = 8.601(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.1586e-01 2.D67 HA = 4.813(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.8588e-01 2.D67 HB2 = 3.186(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.3084e-02 2.D67 HB3 = 2.425(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.0131e-01 2.D67 N = 119.132(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.9412e-01 2.N68 C = 173.204(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.4842e-01 2.N68 CA = 55.276(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.5580e-01 2.N68 CB = 38.136(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.4305e-01 2.N68 H = 10.398(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.0882e-03 2.N68 HA = 4.139(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.4021e-01 2.N68 HB2 = 3.200(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.0837e-01 2.N68 HB3 = 3.124(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.5707e-01 2.N68 HD21 = 7.501(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.5308e-01 2.N68 HD22 = 6.837(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.3633e-01 2.N68 N = 116.933(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.2022e-01 2.N68 ND2 = 113.030(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.0008e-01 2.E69 C = 175.445(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.6492e-01 2.E69 CA = 55.030(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.7321e-01 2.E69 CB = 35.648(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0458e-03 2.E69 CG = 36.027(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.4439e-01 2.E69 H = 7.846(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.1202e-01 2.E69 HA = 4.826(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.6006e-01 2.E69 HB2 = 1.477(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.7177e-03 2.E69 HG2 = 2.140(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.3589e-01 2.E69 N = 116.046(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.8393e-01 2.V70 C = 176.075(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.1074e-01 2.V70 CA = 61.402(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.0363e-01 2.V70 CB = 33.528(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.5573e-01 2.V70 CG1 = 21.745(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.5127e-01 2.V70 CG2 = 22.726(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.4735e-01 2.V70 H = 9.995(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0935e-02 2.V70 HA = 5.285(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.9035e-02 2.V70 HB = 2.240(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.1651e-01 2.V70 HG11 = 1.187(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6973e-01 2.V70 HG12 = 1.187(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6973e-01 2.V70 HG13 = 1.187(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6973e-01 2.V70 HG21 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 2.V70 HG22 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 2.V70 HG23 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 2.V70 N = 126.190(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.6599e-01 2.D71 C = 175.144(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.7293e-01 2.D71 CA = 52.546(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.9090e-01 2.D71 CB = 41.539(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.8416e-01 2.D71 H = 9.118(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.6359e-01 2.D71 HA = 5.164(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.2853e-02 2.D71 HB2 = 3.575(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.0074e-03 2.D71 HB3 = 2.753(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.3978e-01 2.D71 N = 128.739(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.6118e-02 2.F72 C = 177.582(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.7729e-01 2.F72 CA = 63.658(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.9974e-02 2.F72 CB = 39.248(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.2257e-01 2.F72 CD1 = 131.832(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.3089e-01 2.F72 CD2 = 131.832(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.5687e-01 2.F72 CE1 = 130.724(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.9141e-01 2.F72 CE2 = 130.724(D), Expected = 130.76, Std = 1.1300, ChiSquare = 9.7459e-01 2.F72 CZ = 127.809(D), Expected = 129.21, Std = 1.4300, ChiSquare = 3.2722e-01 2.F72 H = 8.954(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.0937e-01 2.F72 HA = 3.245(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.5106e-02 2.F72 HB2 = 2.759(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.1482e-01 2.F72 HB3 = 2.516(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.0067e-01 2.F72 HD1 = 6.180(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5296e-03 2.F72 HD2 = 6.180(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5296e-03 2.F72 HE1 = 7.002(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.0134e-01 2.F72 HE2 = 7.002(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.0742e-01 2.F72 HZ = 6.921(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.5080e-01 2.F72 N = 118.035(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.6343e-01 2.Q73 C = 178.080(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.6404e-01 2.Q73 CA = 60.767(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.9854e-02 2.Q73 CB = 28.410(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.6823e-01 2.Q73 CG = 34.324(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.1138e-01 2.Q73 H = 8.271(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.3112e-01 2.Q73 HA = 3.949(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.6567e-01 2.Q73 HB2 = 2.369(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.0196e-01 2.Q73 HB3 = 2.272(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.6812e-01 2.Q73 HG2 = 2.421(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.0835e-01 2.Q73 HE21 = 7.642(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.7168e-01 2.Q73 HE22 = 6.791(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.0275e-01 2.Q73 N = 120.928(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.7309e-01 2.Q73 NE2 = 111.925(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.7449e-01 2.E74 C = 180.729(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.7819e-02 2.E74 CA = 58.691(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.1184e-01 2.E74 CB = 30.677(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9817e-01 2.E74 CG = 37.040(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.3450e-01 2.E74 H = 8.805(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.2077e-01 2.E74 HA = 4.317(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.7019e-01 2.E74 HB2 = 2.135(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.8395e-01 2.E74 HB3 = 2.130(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.4273e-01 2.E74 HG2 = 2.611(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.0442e-01 2.E74 HG3 = 2.928(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.0574e-03 2.E74 N = 119.069(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.4547e-01 2.Y75 C = 176.062(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.3939e-01 2.Y75 CA = 60.281(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.9146e-01 2.Y75 CB = 38.395(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.6848e-01 2.Y75 CD1 = 131.668(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.4625e-01 2.Y75 CD2 = 131.668(D), Expected = 132.73, Std = 1.3000, ChiSquare = 4.1397e-01 2.Y75 CE1 = 117.660(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.2051e-01 2.Y75 CE2 = 117.660(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.3883e-01 2.Y75 H = 8.909(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.1975e-01 2.Y75 HA = 4.387(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.6434e-01 2.Y75 HB2 = 3.268(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3326e-01 2.Y75 HB3 = 3.027(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.3159e-01 2.Y75 HD1 = 6.922(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.7873e-01 2.Y75 HD2 = 6.922(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.7873e-01 2.Y75 HE1 = 6.708(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.7225e-01 2.Y75 HE2 = 6.708(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.9306e-01 2.Y75 N = 123.916(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.1876e-01 2.C76 C = 178.618(D), Expected = 174.95, Std = 2.0700, ChiSquare = 7.6398e-02 2.C76 CA = 65.196(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.8371e-02 2.C76 CB = 25.812(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.6650e-01 2.C76 H = 8.462(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.1442e-01 2.C76 HA = 3.571(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.7704e-02 2.C76 HB2 = 3.162(D), Expected = 2.96, Std = 0.4400, ChiSquare = 6.4617e-01 2.C76 HB3 = 2.553(D), Expected = 2.89, Std = 0.4600, ChiSquare = 4.6380e-01 2.C76 N = 122.682(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.8825e-01 2.V77 C = 177.779(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5582e-01 2.V77 CA = 67.556(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.6506e-02 2.V77 CB = 31.231(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.0235e-01 2.V77 CG1 = 23.767(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.4079e-02 2.V77 CG2 = 22.966(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.7413e-01 2.V77 H = 8.431(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.3332e-01 2.V77 HA = 3.443(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.9777e-01 2.V77 HB = 2.368(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.2532e-01 2.V77 HG11 = 0.961(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1437e-01 2.V77 HG12 = 0.961(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1437e-01 2.V77 HG13 = 0.961(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1437e-01 2.V77 HG21 = 1.157(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.0231e-01 2.V77 HG22 = 1.157(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.0231e-01 2.V77 HG23 = 1.157(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.0231e-01 2.V77 N = 122.059(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3959e-01 2.F78 C = 176.507(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.8491e-01 2.F78 CA = 59.489(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.8352e-01 2.F78 CB = 37.981(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.3643e-01 2.F78 CD1 = 131.618(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.7431e-01 2.F78 CD2 = 131.618(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.9145e-01 2.F78 CE1 = 130.010(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.9026e-01 2.F78 CE2 = 130.010(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.0687e-01 2.F78 CZ = 130.093(D), Expected = 129.21, Std = 1.4300, ChiSquare = 5.3692e-01 2.F78 H = 8.237(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.6435e-01 2.F78 HA = 4.276(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.3457e-01 2.F78 HB2 = 3.828(D), Expected = 3.00, Std = 0.3700, ChiSquare = 2.5232e-02 2.F78 HB3 = 3.456(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.8851e-01 2.F78 HD1 = 7.113(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.6425e-01 2.F78 HD2 = 7.113(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.6425e-01 2.F78 HE1 = 7.028(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.6679e-01 2.F78 HE2 = 7.028(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.7091e-01 2.F78 HZ = 6.828(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.8216e-01 2.F78 N = 121.882(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.3191e-01 2.L79 C = 179.142(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7709e-01 2.L79 CA = 57.757(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1572e-01 2.L79 CB = 40.291(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8285e-01 2.L79 CG = 26.389(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.2225e-01 2.L79 CD1 = 26.423(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.8414e-01 2.L79 CD2 = 21.830(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.9159e-01 2.L79 H = 8.169(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2523e-01 2.L79 HA = 3.325(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.4258e-02 2.L79 HB2 = 1.647(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.1334e-01 2.L79 HB3 = 1.038(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.8061e-01 2.L79 HG = 1.260(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.4871e-01 2.L79 HD11 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 2.L79 HD12 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 2.L79 HD13 = 0.565(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0880e-01 2.L79 HD21 = 0.441(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1898e-01 2.L79 HD22 = 0.441(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1898e-01 2.L79 HD23 = 0.441(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1898e-01 2.L79 N = 117.045(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.1697e-01 2.S80 C = 175.524(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.9918e-01 2.S80 CA = 63.646(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7326e-02 2.S80 CB = 62.864(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.2710e-01 2.S80 H = 8.282(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9730e-01 2.S80 HA = 3.957(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.9104e-01 2.S80 HB2 = 4.261(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.2751e-01 2.S80 HB3 = 3.432(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.2159e-01 2.S80 N = 116.137(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.6760e-01 2.C81 C = 178.552(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.1842e-02 2.C81 CA = 64.668(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.5836e-02 2.C81 CB = 26.641(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.3045e-01 2.C81 H = 8.585(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.7102e-01 2.C81 HA = 4.240(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.4508e-01 2.C81 HB2 = 3.311(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.2503e-01 2.C81 HB3 = 2.787(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.2282e-01 2.C81 HG = 2.903(D), Expected = 1.98, Std = 1.3800, ChiSquare = 5.0360e-01 2.C81 N = 121.120(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.3777e-01 2.I82 C = 178.211(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1881e-01 2.I82 CA = 65.393(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5808e-01 2.I82 CB = 36.488(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.8896e-01 2.I82 CG1 = 27.385(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.4660e-01 2.I82 CG2 = 18.922(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.0606e-01 2.I82 CD1 = 12.597(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.1792e-01 2.I82 H = 7.809(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.8853e-01 2.I82 HA = 3.497(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.2260e-01 2.I82 HB = 1.584(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.9913e-01 2.I82 HG12 = 0.322(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.6620e-02 2.I82 HG13 = 1.100(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.2625e-01 2.I82 HG21 = 0.050(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6608e-03 2.I82 HG22 = 0.050(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6608e-03 2.I82 HG23 = 0.050(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6608e-03 2.I82 HD11 = -0.107(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6518e-03 2.I82 HD12 = -0.107(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6518e-03 2.I82 HD13 = -0.107(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6518e-03 2.I82 N = 120.492(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2107e-01 2.A83 C = 179.824(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.2787e-01 2.A83 CA = 56.304(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.1005e-01 2.A83 CB = 17.583(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.3552e-01 2.A83 H = 8.968(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.0054e-01 2.A83 HA = 3.878(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.8530e-01 2.A83 HB1 = 1.744(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.2967e-01 2.A83 HB2 = 1.744(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.2967e-01 2.A83 HB3 = 1.744(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.2967e-01 2.A83 N = 125.026(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.1191e-01 2.M84 C = 178.592(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.4847e-01 2.M84 CA = 60.059(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.6585e-02 2.M84 CB = 33.390(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.5827e-01 2.M84 CG = 32.804(D), Expected = 32.01, Std = 1.2400, ChiSquare = 5.2196e-01 2.M84 CE = 16.698(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.1386e-01 2.M84 H = 8.928(D), Expected = 8.26, Std = 0.6000, ChiSquare = 2.6557e-01 2.M84 HA = 4.056(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.6082e-01 2.M84 HB2 = 2.374(D), Expected = 2.03, Std = 0.3400, ChiSquare = 3.1165e-01 2.M84 HB3 = 2.303(D), Expected = 1.99, Std = 0.3400, ChiSquare = 3.5727e-01 2.M84 HG2 = 3.152(D), Expected = 2.42, Std = 0.3500, ChiSquare = 3.6490e-02 2.M84 HG3 = 2.796(D), Expected = 2.39, Std = 0.3800, ChiSquare = 2.8533e-01 2.M84 HE1 = 2.223(D), Expected = 1.89, Std = 0.4600, ChiSquare = 4.6912e-01 2.M84 HE2 = 2.223(D), Expected = 1.89, Std = 0.4600, ChiSquare = 4.6912e-01 2.M84 HE3 = 2.223(D), Expected = 1.89, Std = 0.4600, ChiSquare = 4.6912e-01 2.M84 N = 116.998(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.8643e-01 2.M85 C = 178.736(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.2134e-01 2.M85 CA = 59.210(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.6449e-01 2.M85 CB = 32.950(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.8575e-01 2.M85 CG = 31.487(D), Expected = 32.01, Std = 1.2400, ChiSquare = 6.7319e-01 2.M85 CE = 17.217(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.2587e-01 2.M85 H = 7.644(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.0458e-01 2.M85 HA = 4.288(D), Expected = 4.41, Std = 0.4800, ChiSquare = 7.9937e-01 2.M85 HB2 = 2.581(D), Expected = 2.03, Std = 0.3400, ChiSquare = 1.0511e-01 2.M85 HB3 = 2.265(D), Expected = 1.99, Std = 0.3400, ChiSquare = 4.1862e-01 2.M85 HG2 = 2.735(D), Expected = 2.42, Std = 0.3500, ChiSquare = 3.6812e-01 2.M85 HG3 = 2.491(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.9040e-01 2.M85 HE1 = 2.185(D), Expected = 1.89, Std = 0.4600, ChiSquare = 5.2133e-01 2.M85 HE2 = 2.185(D), Expected = 1.89, Std = 0.4600, ChiSquare = 5.2133e-01 2.M85 HE3 = 2.185(D), Expected = 1.89, Std = 0.4600, ChiSquare = 5.2133e-01 2.M85 N = 121.259(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.4333e-01 2.C86 C = 177.648(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.9244e-01 2.C86 CA = 63.275(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.3518e-01 2.C86 CB = 27.116(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.7123e-01 2.C86 H = 8.444(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.3576e-01 2.C86 HA = 4.192(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.9482e-01 2.C86 HB2 = 3.240(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.2454e-01 2.C86 HB3 = 3.079(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.8117e-01 2.C86 N = 117.990(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.3848e-01 2.N87 C = 176.337(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.5112e-01 2.N87 CA = 56.447(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2204e-01 2.N87 CB = 39.129(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.9505e-01 2.N87 H = 8.685(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.8395e-01 2.N87 HA = 4.244(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.3668e-01 2.N87 HB2 = 2.393(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.7857e-01 2.N87 HB3 = 1.766(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.8654e-03 2.N87 N = 119.102(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.6596e-01 2.E88 C = 177.818(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.2686e-01 2.E88 CA = 58.944(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.3714e-01 2.E88 CB = 29.353(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0248e-01 2.E88 CG = 36.104(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.9598e-01 2.E88 H = 7.551(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.8672e-01 2.E88 HA = 3.941(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.5105e-01 2.E88 HB2 = 2.044(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.0901e-01 2.E88 HB3 = 1.902(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.0201e-01 2.E88 HG2 = 2.423(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.6626e-01 2.E88 HG3 = 2.157(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.7249e-01 2.E88 N = 118.332(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.0169e-01 2.F89 C = 176.271(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.6891e-01 2.F89 CA = 58.243(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.4943e-01 2.F89 CB = 39.000(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.3572e-01 2.F89 CD1 = 131.867(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.0783e-01 2.F89 CD2 = 131.867(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.3241e-01 2.F89 H = 7.372(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.6999e-01 2.F89 HA = 4.440(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.3888e-01 2.F89 HB2 = 3.118(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.4979e-01 2.F89 HB3 = 3.000(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.6108e-01 2.F89 HD1 = 7.139(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.9885e-01 2.F89 HD2 = 7.139(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.9885e-01 2.F89 N = 116.006(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.8771e-01 2.F90 C = 176.376(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.3094e-01 2.F90 CA = 60.062(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.4058e-01 2.F90 CB = 39.541(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.2990e-01 2.F90 CD1 = 131.612(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.7837e-01 2.F90 CD2 = 131.612(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.8718e-01 2.F90 CE1 = 131.106(D), Expected = 130.71, Std = 1.3000, ChiSquare = 7.6066e-01 2.F90 CE2 = 131.106(D), Expected = 130.76, Std = 1.1300, ChiSquare = 7.5946e-01 2.F90 H = 7.576(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.7620e-01 2.F90 HA = 4.166(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.1563e-01 2.F90 HB2 = 2.970(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.3538e-01 2.F90 HB3 = 2.816(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.7564e-01 2.F90 HD1 = 6.923(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.5854e-01 2.F90 HD2 = 6.923(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.5854e-01 2.F90 HE1 = 7.143(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.3896e-01 2.F90 HE2 = 7.143(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.4393e-01 2.F90 N = 120.581(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.7500e-01 2.E91 C = 176.298(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.6927e-01 2.E91 CA = 56.909(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.4410e-01 2.E91 CB = 30.285(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.7297e-01 2.E91 CG = 36.291(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.7911e-01 2.E91 H = 8.030(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.1112e-01 2.E91 HA = 4.007(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.5339e-01 2.E91 HB2 = 1.898(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.6127e-01 2.E91 HB3 = 1.772(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.4322e-01 2.E91 HG2 = 2.216(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.9707e-01 2.E91 HG3 = 1.910(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.2224e-01 2.E91 N = 120.709(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.9106e-01 2.G92 C = 173.282(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.5446e-01 2.G92 CA = 45.184(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0141e-01 2.G92 H = 7.190(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.9457e-02 2.G92 HA2 = 3.826(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.9714e-01 2.G92 HA3 = 3.676(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.4491e-01 2.G92 N = 107.060(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.0005e-01 2.F93 CA = 56.137(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.4963e-01 2.F93 CB = 38.946(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.1741e-01 2.F93 CD1 = 132.132(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.3993e-01 2.F93 CD2 = 132.132(D), Expected = 131.63, Std = 1.1200, ChiSquare = 6.5400e-01 2.F93 CE1 = 131.376(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.0844e-01 2.F93 CE2 = 131.376(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.8566e-01 2.F93 H = 8.037(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.5371e-01 2.F93 HA = 4.791(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.7759e-01 2.F93 HB2 = 3.161(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.6346e-01 2.F93 HB3 = 2.945(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.7009e-01 2.F93 HD1 = 7.297(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.4456e-01 2.F93 HD2 = 7.297(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.4456e-01 2.F93 HE1 = 7.344(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.9443e-01 2.F93 HE2 = 7.344(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.0937e-01 2.F93 N = 119.810(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.7831e-01 2.P94 C = 176.696(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.7147e-01 2.P94 CA = 63.677(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1942e-01 2.P94 CB = 31.951(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.3179e-01 2.P94 CG = 27.432(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.1005e-01 2.P94 CD = 50.739(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.7213e-01 2.P94 HA = 4.449(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.8196e-01 2.P94 HB2 = 2.268(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.9117e-01 2.P94 HB3 = 1.960(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.1153e-01 2.P94 HG2 = 1.954(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.3829e-01 2.P94 HG3 = 1.954(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.7002e-01 2.P94 HD2 = 3.720(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.4148e-01 2.P94 HD3 = 3.567(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.1221e-01 2.D95 C = 176.294(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.5170e-01 2.D95 CA = 54.510(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.2934e-01 2.D95 CB = 41.296(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9734e-01 2.D95 H = 8.307(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.9587e-01 2.D95 HA = 4.630(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0052e-01 2.D95 HB2 = 2.760(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.7773e-01 2.D95 HB3 = 2.681(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4021e-01 2.D95 N = 119.838(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.3338e-01 2.K96 C = 176.383(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.9775e-01 2.K96 CA = 56.181(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2668e-01 2.K96 CB = 33.022(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9630e-01 2.K96 CG = 24.870(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8588e-01 2.K96 CD = 29.091(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.0346e-01 2.K96 CE = 42.367(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.6076e-01 2.K96 H = 8.160(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6012e-01 2.K96 HA = 4.372(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.1668e-01 2.K96 HB2 = 1.923(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.6732e-01 2.K96 HB3 = 1.799(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.2703e-01 2.K96 HG2 = 1.473(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.9199e-01 2.K96 HG3 = 1.473(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.6045e-01 2.K96 HD2 = 1.707(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.5928e-01 2.K96 HD3 = 1.707(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.2671e-01 2.K96 HE2 = 3.026(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.7692e-01 2.K96 HE3 = 3.026(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.6191e-01 2.K96 N = 120.909(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.7017e-01 2.Q97 C = 174.000(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.3617e-01 2.Q97 CA = 53.840(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0206e-01 2.Q97 CB = 29.100(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.6056e-01 2.Q97 CG = 33.749(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.9209e-01 2.Q97 H = 8.246(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.6485e-01 2.Q97 HA = 4.650(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.8779e-01 2.Q97 HB2 = 2.139(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.2184e-01 2.Q97 HB3 = 1.989(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.1184e-01 2.Q97 HG2 = 2.428(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.8916e-01 2.Q97 HG3 = 2.428(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.3417e-01 2.Q97 N = 121.757(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.0403e-01 2.P98 C = 176.809(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6883e-01 2.P98 CA = 63.202(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.3289e-01 2.P98 CB = 32.136(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.0849e-01 2.P98 CG = 27.559(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.2118e-01 2.P98 CD = 50.810(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.2064e-01 2.P98 HA = 4.479(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.1080e-01 2.P98 HB2 = 2.337(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.6277e-01 2.P98 HB3 = 1.947(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.8296e-01 2.P98 HG2 = 2.075(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.3997e-01 2.P98 HG3 = 2.075(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.9590e-01 2.P98 HD2 = 3.831(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.0506e-01 2.P98 HD3 = 3.711(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.9565e-01 2.R99 C = 176.236(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.3169e-01 2.R99 CA = 56.075(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.6352e-01 2.R99 CB = 31.116(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.2017e-01 2.R99 CG = 27.246(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.7607e-01 2.R99 CD = 43.542(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.6422e-01 2.R99 H = 8.375(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2485e-01 2.R99 HA = 4.374(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.7220e-01 2.R99 HB2 = 1.904(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.7286e-01 2.R99 HB3 = 1.819(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.3311e-01 2.R99 HG2 = 1.709(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.0668e-01 2.R99 HG3 = 1.709(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.6006e-01 2.R99 HD2 = 3.255(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.7378e-01 2.R99 HD3 = 3.255(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.5107e-01 2.R99 N = 121.453(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.5916e-01 2.K100 C = 175.530(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.7889e-01 2.K100 CA = 56.527(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4753e-01 2.K100 CB = 33.357(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5008e-01 2.K100 CG = 24.869(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8517e-01 2.K100 CD = 29.228(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0402e-01 2.K100 H = 8.338(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0517e-01 2.K100 HA = 4.373(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.1491e-01 2.K100 HB2 = 1.903(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.2272e-01 2.K100 HB3 = 1.809(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.9829e-01 2.K100 HG2 = 1.501(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.1437e-01 2.K100 HG3 = 1.501(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.8969e-01 2.K100 HD2 = 1.753(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.1569e-01 2.K100 HD3 = 1.753(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.8677e-01 2.K100 HE2 = 3.065(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.4537e-01 2.K100 HE3 = 3.065(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.3834e-01 2.K100 N = 123.598(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9913e-01 2.K101 C = 181.219(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2050e-02 2.K101 CA = 57.951(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.4911e-01 2.K101 CB = 33.913(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.2811e-01 2.K101 CG = 24.867(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.8376e-01 2.K101 CD = 29.334(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.2912e-01 2.K101 CE = 42.449(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.9542e-01 2.K101 H = 7.964(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.0642e-01 2.K101 HA = 4.202(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.7718e-01 2.K101 HB2 = 1.864(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.3687e-01 2.K101 HB3 = 1.771(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.0859e-01 2.K101 HG2 = 1.371(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.9693e-01 2.K101 HG3 = 1.371(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.4021e-01 2.K101 HD2 = 1.743(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.4548e-01 2.K101 HD3 = 1.742(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.1863e-01 2.K101 HE2 = 3.025(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.8052e-01 2.K101 HE3 = 3.025(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.6529e-01 2.K101 N = 128.149(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9697e-02