Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.57 D 0.17 C 0.08 F 0.05 Y 0.05 L 0.04 C Shift Assignments>> C :: 174.565(D) CA :: 52.638(D) CB :: 38.820(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> HA :: 4.851(D) HB2 :: 2.892(D) HB3 :: 2.774(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) 1.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 174.050(D) CA :: 59.503(D) CB :: 32.598(D) CG1 :: 20.858(D) CG2 :: 20.282(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 :: 8.327(D) HA :: 4.494(D) HB :: 2.105(D) HG11 :: 0.984(D) HG12 :: 0.984(D) HG13 :: 0.984(D) HG21 :: 0.929(D) HG22 :: 0.929(D) HG23 :: 0.929(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 :: 122.898(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 175.850(D) CA :: 62.861(D) CB :: 32.099(D) CG :: 27.057(D) CD :: 50.657(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 :: 4.644(D) HB2 :: 2.071(D) HB3 :: 1.847(D) HG2 :: 2.349(D) HG3 :: 1.974(D) HD2 :: 3.947(D) HD3 :: 3.947(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.H5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> H 0.35 C 0.32 W 0.31 C Shift Assignments>> C :: 174.598(D) CA :: 56.341(D) CB :: 31.589(D) CD2 :: 120.516 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.747(D) HA :: 4.539(D) HB2 :: 3.067(D) HB3 :: 3.265 HD2 :: 6.740 HE1 :: 6.310(S) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.429(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 C 0.4 R 0.12 HN Overlap>> 1.L9 1.L9 C Shift Assignments>> C :: 175.323(D) CA :: 55.066(D) CB :: 35.429(D) CG :: 25.545 CD :: 29.087 CE :: 41.574 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 :: 7.987(D) HA :: 5.386(D) HB2 :: 1.627(D) HB3 :: 1.627(D) HG2 :: 1.340(D) HG3 :: 1.230(D) HD2 :: 1.619 HD3 :: 1.619 HE2 :: 2.854(D) HE3 :: 2.854(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.981(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.951(D) CA :: 58.002(D) CB :: 65.177(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.884(D) HA :: 4.723(D) HB2 :: 3.770(D) HB3 :: 3.584(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.953(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.381(D) CA :: 58.891(D) CB :: 63.593(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.849(D) HA :: 4.498(D) HB2 :: 3.818(D) HB3 :: 3.818(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 :: 121.073(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 C 0.23 A 0.1 R 0.02 G 0.02 HN Overlap>> 1.K6 1.K6 C Shift Assignments>> C :: 174.479(D) CA :: 51.955(D) CB :: 41.838(D) CG :: 25.773(D) CD1 :: 23.419(D) CD2 :: 26.481(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 :: 7.916(D) HA :: 4.845(D) HB2 :: 1.366(D) HG :: 1.227(D) HD11 :: 0.622(D) HD12 :: 0.622(D) HD13 :: 0.622(D) HD21 :: 0.743(D) HD22 :: 0.743(D) HD23 :: 0.743(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.928(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 177.480(D) CA :: 64.819(D) CB :: 31.838(D) CD :: 49.981(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 :: 4.276(D) HB2 :: 2.344(D) HB3 :: 1.995(D) HD2 :: 3.769(D) HD3 :: 3.552(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.44 C 0.35 K 0.1 Q 0.07 I 0.01 C Shift Assignments>> C :: 176.785(D) CA :: 54.454(D) CB :: 29.493(D) CG :: 36.315(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 :: 8.638(D) HA :: 4.445(D) HB2 :: 1.817(D) HB3 :: 1.817(D) HG2 :: 2.149(D) HG3 :: 2.149(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.424(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.22 R 0.1 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.559(D) CA :: 44.576(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.758(D) HA2 :: 4.118(D) HA3 :: 4.180(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.456(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 C 0.43 C Shift Assignments>> C :: 173.048(D) CA :: 59.452 CB :: 40.201 CG1 :: 26.607 CG2 :: 18.903 CD1 :: 13.767 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.128(D) HA :: 4.473(D) HB :: 1.823(D) HG12 :: 1.427(D) HG13 :: 0.987(D) HG21 :: 0.925(D) HG22 :: 0.925(D) HG23 :: 0.925(D) HD11 :: 0.845(D) HD12 :: 0.845(D) HD13 :: 0.845(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 :: 114.545(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 C 0.3 K 0.2 G 0.05 C Shift Assignments>> CA :: 53.230(D) CB :: 30.671(D) CG :: 25.782(D) CD :: 42.775(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 :: 7.895(D) HA :: 4.720(D) HB2 :: 1.823(D) HB3 :: 1.823(D) HG2 :: 1.524(D) HG3 :: 1.524(D) HD2 :: 3.157(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.588(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.P15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.45 V 0.36 C 0.12 W 0.02 I 0.02 C Shift Assignments>> C :: 176.861(D) CA :: 63.684(D) CB :: 31.694(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) 1.G16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.77 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.132(D) CA :: 45.083(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.256(D) HA2 :: 4.560(D) HA3 :: 3.161(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.597(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 172.930(D) CA :: 63.839(D) CB :: 69.436(D) CG2 :: 20.844(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 :: 8.126(D) HA :: 4.846(D) HB :: 4.010(D) HG21 :: 1.220(D) HG22 :: 1.220(D) HG23 :: 1.220(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 :: 119.888(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.72 V 0.26 C Shift Assignments>> C :: 172.913(D) CA :: 60.727(D) CB :: 35.811(D) CG1 :: 23.465(D) CG2 :: 21.384(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 :: 9.261(D) HA :: 4.720(D) HB :: 2.131(D) HG11 :: 1.032(D) HG12 :: 1.032(D) HG13 :: 1.032(D) HG21 :: 0.865(D) HG22 :: 0.865(D) HG23 :: 0.865(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 :: 127.457(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 R 0.31 C 0.23 G 0.09 A 0.01 C Shift Assignments>> C :: 174.282(D) CA :: 53.230(D) CB :: 43.093(D) CG :: 27.818(D) CD1 :: 24.447(D) CD2 :: 27.186(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 :: 9.167(D) HA :: 5.145(D) HB2 :: 1.559(D) HB3 :: 1.559(D) HG :: 1.491(D) HD11 :: 0.753(D) HD12 :: 0.753(D) HD13 :: 0.753(D) HD21 :: 0.688(D) HD22 :: 0.688(D) HD23 :: 0.688(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 :: 127.537(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 K 0.32 Q 0.17 R 0.12 C Shift Assignments>> C :: 175.104(D) CA :: 54.454(D) CB :: 33.776(D) CG :: 25.992(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.454(D) HA :: 5.333(D) HB2 :: 1.968(D) HB3 :: 1.968(D) HG2 :: 1.579(D) HG3 :: 1.579(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 :: 125.966(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 C 0.44 C Shift Assignments>> C :: 172.503(D) CA :: 60.115(D) CB :: 40.737(D) CG1 :: 27.748(D) CG2 :: 18.128(D) CD1 :: 14.988(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.595(D) HA :: 4.816(D) HB :: 1.820(D) HG12 :: 1.494(D) HG13 :: 0.978(D) HG21 :: 0.854(D) HG22 :: 0.854(D) HG23 :: 0.854(D) HD11 :: 0.759(D) HD12 :: 0.759(D) HD13 :: 0.759(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 :: 130.066(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 R 0.34 K 0.17 G 0.11 C Shift Assignments>> C :: 175.319(D) CA :: 54.204(D) CB :: 33.212(D) CG :: 28.099(D) CD :: 43.407(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 :: 8.520(D) HA :: 4.893(D) HB2 :: 1.865(D) HB3 :: 1.865(D) HG2 :: 1.575(D) HG3 :: 1.575(D) HD2 :: 2.938(D) HD3 :: 2.938(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 :: 125.673(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 168.851(D) CA :: 46.183(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.897(D) HA2 :: 3.887(D) HA3 :: 3.632(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.428(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 L 0.31 C 0.16 HN Overlap>> 1.K64 1.K64 C Shift Assignments>> C :: 174.763(D) CA :: 54.251(D) CB :: 45.248(D) CG :: 26.484(D) CD1 :: 24.588(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.767(D) HA :: 4.586(D) HB2 :: 1.357(D) HB3 :: 1.357(D) HG :: 1.108(D) HD11 :: 0.557(D) HD12 :: 0.557(D) HD13 :: 0.557(D) HD21 :: 0.557(D) HD22 :: 0.557(D) HD23 :: 0.557(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 :: 122.051(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 V 0.41 C Shift Assignments>> CA :: 60.013(D) CB :: 31.313(D) CG1 :: 22.832(D) CG2 :: 22.130(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.771(D) HA :: 4.193(D) HB :: 2.572(D) HG11 :: 0.937(D) HG12 :: 0.937(D) HG13 :: 0.937(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 :: 126.685(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.43 P 0.42 C 0.1 I 0.02 W 0.01 C Shift Assignments>> C :: 175.489(D) CA :: 64.941(D) CB :: 31.587(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 :: 4.041(D) HB2 :: 2.282(D) HB3 :: 1.855(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.N28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.84 C 0.09 D 0.05 C Shift Assignments>> C :: 175.171(D) CA :: 51.317 CB :: 37.845 CG :: 176.688(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.985(D) HA :: 4.802 HB2 :: 2.824 HB3 :: 2.742 HD21 :: 7.624 HD22 :: 7.047 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 112.628(D) ND2 :: 112.896 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.45 L 0.41 C 0.11 K 0.01 C Shift Assignments>> C :: 176.705(D) CA :: 53.204(D) CB :: 21.964(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.340(D) HA :: 3.975(D) HB1 :: 1.370(D) HB2 :: 1.370(D) HB3 :: 1.370(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.988(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.368(D) CA :: 60.115 CB :: 63.635 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.805(D) HA :: 4.677(D) HB2 :: 3.936(D) HB3 :: 3.936(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 :: 116.409(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 Q 0.26 K 0.18 E 0.11 H 0.03 R 0.03 Y 0.02 W 0.01 N 0.01 C Shift Assignments>> C :: 173.587(D) CA :: 55.066(D) CB :: 34.633(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 :: 8.073(D) HA :: 5.145 HB2 :: 1.612 HB3 :: 1.612 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 :: 115.903(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.F32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.48 F 0.26 Y 0.25 C Shift Assignments>> C :: 171.918(D) CA :: 56.328(D) CB :: 40.006(D) CD1 :: 129.721(D) CD2 :: 129.721(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 :: 7.976(D) HA :: 4.968(D) HB2 :: 3.166(D) HB3 :: 2.595(D) HD1 :: 6.563(D) HD2 :: 6.563(D) HE1 :: 6.032(S) HE2 :: 6.032(D) HZ :: 7.048(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 :: 116.846(D) Ave N Shift Values>> N :: 120.45(4.18) 1.H33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 H 0.3 W 0.13 Y 0.02 C Shift Assignments>> C :: 172.866(D) CA :: 54.454(D) CB :: 33.695(D) CD2 :: 118.907(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.544(D) HA :: 5.555(D) HB2 :: 2.650(D) HB3 :: 2.547(D) HD2 :: 6.528(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 :: 114.678(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 V 0.42 C Shift Assignments>> C :: 174.076(D) CA :: 60.778(D) CB :: 34.409(D) CG1 :: 20.304(D) CG2 :: 19.610(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 :: 8.659(D) HA :: 4.835(D) HB :: 2.040(D) HG11 :: 0.989(D) HG12 :: 0.989(D) HG13 :: 0.989(D) HG21 :: 0.685(D) HG22 :: 0.685(D) HG23 :: 0.685(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.873(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.5 C 0.29 D 0.12 G 0.06 C Shift Assignments>> C :: 174.417(D) CA :: 50.693(D) CB :: 41.609(D) CG :: 174.362(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 :: 9.796(D) HA :: 6.119(S) HB2 :: 2.920(D) HB3 :: 2.534(D) HD21 :: 7.972(D) HD22 :: 6.987(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 :: 123.171(D) ND2 :: 113.971(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.72 C 0.26 C Shift Assignments>> C :: 175.795(D) CA :: 53.842(D) CB :: 40.921(D) CG :: 25.007 CD1 :: 25.140 CD2 :: 25.007 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 :: 9.385(D) HA :: 5.193(D) HB2 :: 1.685(D) HB3 :: 1.464(D) HG :: 0.917(D) HD11 :: 0.697(D) HD12 :: 0.697(D) HD13 :: 0.697(D) HD21 :: 0.469(D) HD22 :: 0.469(D) HD23 :: 0.469(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 :: 123.410(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 L 0.25 C 0.16 A 0.03 C Shift Assignments>> C :: 178.526(D) CA :: 53.281(D) CB :: 45.770(D) CG :: 27.759(D) CD1 :: 25.190(D) CD2 :: 23.508(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 :: 9.070(D) HA :: 5.240(D) HB2 :: 1.923(D) HB3 :: 1.729(D) HG :: 1.539(D) HD11 :: 0.923(D) HD12 :: 0.923(D) HD13 :: 0.923(D) HD21 :: 0.790(D) HD22 :: 0.790(D) HD23 :: 0.790(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 :: 123.171(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.16 R 0.15 Q 0.12 W 0.11 K 0.1 I 0.09 E 0.08 H 0.08 L 0.06 C Shift Assignments>> C :: 172.188(D) CA :: 58.234(D) CB :: 27.817(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.881(D) HA :: 4.979(D) HB2 :: 3.262(D) HB3 :: 2.674(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.474(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 170.907(D) CA :: 44.467(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.283(D) HA2 :: 4.197(D) HA3 :: 3.930(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.101(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 R 0.16 E 0.15 W 0.14 Q 0.14 C 0.13 K 0.08 C Shift Assignments>> C :: 176.671(D) CA :: 56.341(D) CB :: 30.227(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 :: 8.494(D) HA :: 3.604(D) HB2 :: 1.827(D) HB3 :: 1.827(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 :: 116.382(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 Q 0.16 R 0.13 W 0.13 E 0.13 K 0.12 C 0.12 C Shift Assignments>> C :: 177.553(D) CA :: 55.729(D) CB :: 29.615(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 :: 8.531(D) HA :: 4.740(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 :: 119.470(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 Q 0.4 HN Overlap>> 1.D126 1.D126 C Shift Assignments>> CA :: 57.565(D) CB :: 27.827(D) CG :: 33.385(D) CD :: 178.155(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 :: 8.933(D) HA :: 3.996(D) HB2 :: 1.961(D) HB3 :: 1.961(D) HG2 :: 2.337(D) HG3 :: 2.337(D) HE21 :: 7.517(D) HE22 :: 6.854(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 :: 123.881(D) NE2 :: 112.378(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.77 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174.227(D) CA :: 45.083(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.612(D) HA2 :: 3.769(D) HA3 :: 3.792(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.847(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 171.986(D) CA :: 59.472(D) CB :: 64.604(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.205(D) HA :: 4.032(D) HB2 :: 3.617(D) HB3 :: 3.617(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.318(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 N 0.16 L 0.15 F 0.14 Y 0.12 C 0.08 K 0.02 I 0.01 C Shift Assignments>> C :: 176.132(D) CA :: 54.913(D) CB :: 40.173(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 :: 8.518(D) HA :: 4.080(D) HB2 :: 2.869(D) HB3 :: 2.396(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.828(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 175.765(D) CA :: 50.067(D) CB :: 19.669(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.160(D) HA :: 5.110(D) HB1 :: 1.058(D) HB2 :: 1.058(D) HB3 :: 1.058(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.878(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.96 C 0.02 C Shift Assignments>> C :: 176.423(D) CA :: 53.230(D) CB :: 18.950(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.227(D) HA :: 4.233(D) HB1 :: 1.407(D) HB2 :: 1.407(D) HB3 :: 1.407(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.285(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.41 G 0.26 C 0.24 A 0.04 R 0.02 C Shift Assignments>> C :: 172.222(D) CA :: 55.054(D) CB :: 44.304(D) CG :: 27.033(D) CD1 :: 22.694(D) CD2 :: 24.755(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 :: 7.205(D) HA :: 4.481(D) HB2 :: 1.143(D) HB3 :: 1.143(D) HG :: 1.092(D) HD11 :: 0.346(D) HD12 :: 0.346(D) HD13 :: 0.346(D) HD21 :: 0.185(D) HD22 :: 0.185(D) HD23 :: 0.185(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 :: 111.087(D) Ave N Shift Values>> N :: 121.86(3.9) 1.H49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.19 R 0.18 C 0.14 W 0.13 Q 0.12 E 0.11 K 0.09 C Shift Assignments>> C :: 171.446(D) CA :: 55.015(D) CB :: 30.885(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.918(D) HA :: 5.528(D) HB2 :: 2.953(D) HB3 :: 2.704(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 :: 128.362(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 Y 0.28 C 0.18 C Shift Assignments>> C :: 172.660(D) CA :: 54.505(D) CB :: 39.559(D) CD1 :: 131.237(D) CD2 :: 131.237(D) CE1 :: 129.626(D) CE2 :: 129.626(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 :: 8.614(D) HA :: 4.399(D) HB2 :: 3.019(D) HB3 :: 2.281(D) HD1 :: 6.327(D) HD2 :: 6.327(D) HE1 :: 6.781(D) HE2 :: 6.781(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 :: 127.111(D) Ave N Shift Values>> N :: 120.45(4.18) 1.N51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> D 0.29 N 0.24 G 0.17 C 0.11 L 0.1 F 0.02 K 0.01 Y 0.01 C Shift Assignments>> C :: 178.282(D) CA :: 48.843(D) CB :: 41.379(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 :: 8.631(D) HA :: 4.851(D) HB2 :: 2.301(D) HB3 :: 1.478(S) 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 :: 124.076(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.39 V 0.3 C 0.15 I 0.07 W 0.03 C Shift Assignments>> C :: 173.469(D) CA :: 63.666(D) CB :: 30.831(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 :: 3.907(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 Q 0.16 R 0.14 C 0.12 W 0.12 K 0.12 E 0.1 HN Overlap>> 1.D130 1.D130 C Shift Assignments>> C :: 172.505(D) CA :: 54.454(D) CB :: 29.615(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 :: 8.913(D) HA :: 4.687(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 124.733(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.85 L 0.08 A 0.04 C Shift Assignments>> C :: 178.340(D) CA :: 55.678(D) CB :: 38.949(D) CG :: 29.175(D) CD1 :: 23.154(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 :: 8.492(D) HA :: 4.189(D) HB2 :: 1.645(D) HB3 :: 1.645(D) HG :: 1.605(D) HD11 :: 0.660(D) HD12 :: 0.660(D) HD13 :: 0.660(D) HD21 :: 0.660(D) HD22 :: 0.660(D) HD23 :: 0.660(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.901(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 N 0.18 F 0.18 C 0.17 D 0.1 L 0.04 E 0.04 I 0.03 C Shift Assignments>> C :: 178.193(D) CA :: 55.729(D) CB :: 38.446(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 :: 9.150(D) HA :: 4.303(D) HB2 :: 2.728(D) HB3 :: 2.728(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.246(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.47 C 0.41 S 0.1 C Shift Assignments>> C :: 174.008(D) CA :: 60.703(D) CB :: 67.117(D) CG2 :: 22.806(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 :: 7.653(D) HA :: 4.308(D) HB :: 4.308(D) HG21 :: 0.938(D) HG22 :: 0.938(D) HG23 :: 0.938(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 :: 109.160(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.491(D) CA :: 58.197(D) CB :: 60.842(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.325(D) HA :: 3.928(D) HB2 :: 3.998(D) HB3 :: 3.998(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.230(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 K 0.2 H 0.14 R 0.14 Q 0.14 W 0.08 E 0.04 C Shift Assignments>> C :: 173.267(D) CA :: 53.842(D) CB :: 32.598(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 :: 8.341(D) HA :: 4.594(D) HB2 :: 1.970(D) HB3 :: 1.970(D) HG2 :: 2.160(D) HG3 :: 2.160(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 :: 116.329(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 173.857(D) CA :: 61.339(D) CB :: 31.956(D) CG1 :: 21.615(D) CG2 :: 22.230(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 :: 8.978(D) HA :: 4.101(D) HB :: 2.618(D) HG11 :: 0.816(D) HG12 :: 0.816(D) HG13 :: 0.816(D) HG21 :: 0.115(D) HG22 :: 0.115(D) HG23 :: 0.115(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.455(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.53 C 0.46 C Shift Assignments>> C :: 173.081(D) CA :: 60.727(D) CB :: 34.419(D) CG1 :: 20.936(D) CG2 :: 21.588(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.822(D) HA :: 4.623(D) HB :: 1.602(D) HG11 :: 0.795(D) HG12 :: 0.795(D) HG13 :: 0.795(D) HG21 :: 0.628(D) HG22 :: 0.628(D) HG23 :: 0.628(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 :: 124.954(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.46 Y 0.34 C 0.14 G 0.03 C Shift Assignments>> C :: 175.171(D) CA :: 55.015(D) CB :: 42.557(D) CD1 :: 131.855(D) CE1 :: 131.664(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 :: 9.242(D) HA :: 5.556(D) HB2 :: 2.998(D) HB3 :: 2.580(D) HD1 :: 6.971(D) HD2 :: 6.971(D) HE1 :: 7.217(D) HE2 :: 7.217(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 :: 123.330(D) Ave N Shift Values>> N :: 120.45(4.18) 1.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.43 N 0.3 G 0.15 C 0.09 C Shift Assignments>> C :: 171.868(D) CA :: 51.037(D) CB :: 42.557(D) CG :: 176.705(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 :: 9.036(D) HA :: 5.271(D) HB2 :: 2.939(D) HB3 :: 2.939(D) HD21 :: 7.487(D) HD22 :: 6.979(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.607(D) ND2 :: 112.776(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.93 T 0.06 C Shift Assignments>> C :: 171.986(D) CA :: 56.953(D) CB :: 66.224(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.908(D) HA :: 4.714(D) HB2 :: 3.805(D) HB3 :: 3.656(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.906(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 E 0.2 Q 0.18 K 0.15 N 0.03 Y 0.03 H 0.02 R 0.02 F 0.01 W 0.01 HN Overlap>> 1.L24 1.L24 C Shift Assignments>> C :: 174.164(D) CA :: 55.066(D) CB :: 35.123(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 :: 8.770(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 :: 122.071(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.77 E 0.22 C Shift Assignments>> C :: 175.711(D) CA :: 54.725(D) CB :: 32.883(D) CG :: 37.205(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 :: 8.086(D) HA :: 4.490(D) HB2 :: 1.909(D) HB3 :: 1.741(D) HG2 :: 2.094(D) HG3 :: 2.011(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.370(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 Q 0.34 E 0.06 C Shift Assignments>> C :: 176.334(D) CA :: 56.317(D) CB :: 26.280(D) CG :: 34.169(D) CD :: 180.902(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.678(D) HA :: 3.839(D) HB2 :: 2.249(D) HB3 :: 1.978(D) HG2 :: 2.343(D) HG3 :: 2.343(D) HE21 :: 7.650(D) HE22 :: 6.786(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 :: 125.913(D) NE2 :: 112.657(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 173.722(D) CA :: 45.030(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.072(D) HA2 :: 4.062(D) HA3 :: 3.356(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.275(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.992(D) CA :: 56.966(D) CB :: 64.400(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.578(D) HA :: 4.748(D) HB2 :: 3.808(D) HB3 :: 3.660(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.739(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.46 C 0.41 H 0.11 C Shift Assignments>> C :: 177.274(D) CA :: 57.514(D) CB :: 29.921(D) CD1 :: 127.499(D) CE2 :: 138.865(D) CZ2 :: 113.917(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.856(D) HA :: 4.790(D) HB2 :: 3.420(D) HB3 :: 3.105(D) HD1 :: 7.351(D) HE1 :: 10.060(D) HZ2 :: 7.077(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 129.294(D) NE1 :: 128.573(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.194(D) CA :: 44.467(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.525(D) HA2 :: 4.475(D) HA3 :: 3.673(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.201(D) Ave N Shift Values>> N :: 109.67(3.87) 1.R71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.47 C 0.33 K 0.12 G 0.04 L 0.02 C Shift Assignments>> C :: 176.216(D) CA :: 55.729(D) CB :: 29.921(D) CG :: 26.602(D) CD :: 43.045(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 :: 8.514(D) HA :: 4.428(D) HB2 :: 1.823(D) HG2 :: 1.699(D) HG3 :: 1.641(D) HD2 :: 3.281(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.292(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 C 0.39 Q 0.08 K 0.06 I 0.03 C Shift Assignments>> C :: 177.278(D) CA :: 57.565(D) CB :: 30.456(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 :: 8.913(D) HA :: 4.416(D) HB2 :: 2.023(D) HB3 :: 2.023(D) HG2 :: 2.094(D) HG3 :: 2.094(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.677(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 E 0.32 Q 0.04 C Shift Assignments>> C :: 174.733(D) CA :: 54.454(D) CB :: 32.491(D) CG :: 36.038(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 :: 9.197(D) HA :: 4.860(D) HB2 :: 2.252(D) HB3 :: 2.252(D) HG2 :: 2.421(D) HG3 :: 2.421(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 :: 121.653(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.24 C 0.22 K 0.22 H 0.1 R 0.1 W 0.05 E 0.02 C Shift Assignments>> C :: 176.756(D) CA :: 54.454(D) CB :: 33.241(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 :: 8.606(D) HA :: 5.528(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 :: 121.121(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 L 0.27 D 0.06 F 0.05 K 0.04 G 0.04 C 0.03 Y 0.03 I 0.01 C Shift Assignments>> C :: 172.588(D) CA :: 43.203(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.862(D) HA2 :: 4.205(D) HA3 :: 3.468(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.082(D) Ave N Shift Values>> N :: 109.67(3.87) 1.P76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.28 C 0.25 V 0.12 W 0.11 P 0.07 E 0.03 R 0.03 K 0.02 H 0.02 Q 0.01 C Shift Assignments>> C :: 175.993(D) CA :: 62.210(D) CB :: 29.660(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 :: 4.750(D) HB2 :: 2.202(D) HB3 :: 2.012(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.004(D) CA :: 44.467(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.222(D) HA2 :: 4.212(D) HA3 :: 3.981(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.945(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 V 0.35 A 0.01 C Shift Assignments>> CA :: 58.228(D) CB :: 32.919(D) CG1 :: 20.613(D) CG2 :: 20.381(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 :: 8.689(D) HA :: 4.552(D) HB :: 2.051(D) HG11 :: 0.976(D) HG12 :: 0.976(D) HG13 :: 0.976(D) HG21 :: 0.769(D) HG22 :: 0.769(D) HG23 :: 0.769(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 :: 119.151(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.54 C 0.23 W 0.08 V 0.03 K 0.02 E 0.02 R 0.02 H 0.01 Q 0.01 C Shift Assignments>> C :: 173.166(D) CA :: 62.325(D) CB :: 28.366(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 :: 4.606(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.49 Y 0.23 C 0.18 G 0.09 C Shift Assignments>> C :: 173.216(D) CA :: 56.328(D) CB :: 43.080(D) CD1 :: 130.885(D) CD2 :: 130.885(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 6.930(D) HA :: 4.544(D) HB2 :: 2.976(D) HB3 :: 2.099(D) HD1 :: 6.761(D) HD2 :: 6.761(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 :: 114.720(D) Ave N Shift Values>> N :: 120.45(4.18) 1.Q81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 Q 0.46 E 0.03 C Shift Assignments>> C :: 175.851(D) CA :: 53.842(D) CB :: 32.012(D) CG :: 33.489(D) CD :: 180.144(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.098(D) HA :: 4.745(D) HB2 :: 1.899(D) HB3 :: 1.738(D) HG2 :: 2.312(D) HG3 :: 2.312(D) HE21 :: 7.473(D) HE22 :: 6.725(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 :: 119.311(D) NE2 :: 111.820(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.44 C 0.43 K 0.07 G 0.04 C Shift Assignments>> C :: 176.912(D) CA :: 58.228(D) CB :: 30.163(D) CG :: 26.835(D) CD :: 43.056(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 :: 8.897(D) HA :: 3.622(D) HB2 :: 1.891(D) HB3 :: 1.855(D) HG2 :: 1.713(D) HG3 :: 1.642(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 :: 122.497(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.77 L 0.13 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.132(D) CA :: 45.072(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.523(D) HA2 :: 4.250(D) HA3 :: 3.596(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.239(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.59 C 0.39 C Shift Assignments>> C :: 174.605(D) CA :: 51.953(D) CB :: 29.600(D) CG :: 32.804(D) CD :: 179.554(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 :: 7.795(D) HA :: 5.009(D) HB2 :: 2.151(D) HB3 :: 2.080(D) HG2 :: 2.353(D) HG3 :: 2.353(D) HE21 :: 7.509(D) HE22 :: 6.795(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 :: 116.891(D) NE2 :: 112.916(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.42 C 0.4 R 0.06 K 0.04 I 0.02 Q 0.02 C Shift Assignments>> C :: 175.272(D) CA :: 61.852(D) CB :: 32.851(D) CG :: 26.672(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 :: 5.212(D) HB2 :: 2.231(D) HB3 :: 2.231(D) HG2 :: 1.968(D) HG3 :: 1.968(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.37 Y 0.32 C 0.14 G 0.14 C Shift Assignments>> C :: 173.385(D) CA :: 55.729(D) CB :: 43.386(D) CD1 :: 132.328(D) CD2 :: 132.328(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 :: 8.452(D) HA :: 5.306(D) HB2 :: 3.225(D) HB3 :: 3.027(D) HD1 :: 7.116(D) HD2 :: 7.116(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 :: 115.237(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.77 E 0.22 C Shift Assignments>> C :: 174.396(D) CA :: 55.729(D) CB :: 32.828(D) CG :: 37.438(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 :: 9.107(D) HA :: 5.060(D) HB2 :: 1.926(D) HB3 :: 1.926(D) HG2 :: 1.974(D) HG3 :: 1.974(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.399(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.76 V 0.22 C Shift Assignments>> C :: 174.699(D) CA :: 59.452(D) CB :: 36.041(D) CG1 :: 22.772(D) CG2 :: 20.767(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 :: 9.428(D) HA :: 5.278(D) HB :: 2.040(D) HG11 :: 1.276(D) HG12 :: 1.276(D) HG13 :: 1.276(D) HG21 :: 0.813(D) HG22 :: 0.813(D) HG23 :: 0.813(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 :: 126.978(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.54 G 0.24 C 0.11 A 0.08 C Shift Assignments>> C :: 176.166(D) CA :: 52.618(D) CB :: 43.949(D) CG :: 26.554(D) CD1 :: 24.588(D) CD2 :: 22.903(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 :: 9.103(D) HA :: 5.593(D) HB2 :: 1.523(D) HB3 :: 1.153(D) HG :: 1.574(D) HD11 :: 0.649(D) HD12 :: 0.649(D) HD13 :: 0.649(D) HD21 :: 0.756(D) HD22 :: 0.756(D) HD23 :: 0.756(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.449(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 I 0.48 C Shift Assignments>> C :: 174.649(D) CA :: 59.452(D) CB :: 38.167(D) CG1 :: 26.905(D) CG2 :: 16.935(D) CD1 :: 10.721(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.272(D) HA :: 4.889(D) HB :: 1.778(D) HG12 :: 1.208(D) HG13 :: 0.767(D) HG21 :: 0.603(D) HG22 :: 0.603(D) HG23 :: 0.603(D) HD11 :: 0.289(D) HD12 :: 0.289(D) HD13 :: 0.289(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.851(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.51 C 0.48 C Shift Assignments>> C :: 175.862(D) CA :: 59.809(D) CB :: 41.295(D) CG1 :: 27.186(D) CG2 :: 17.425(D) CD1 :: 15.157(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.368(D) HA :: 4.757(D) HB :: 1.907(D) HG12 :: 1.660(D) HG13 :: 1.660(D) HG21 :: 0.969(D) HG22 :: 0.969(D) HG23 :: 0.969(D) HD11 :: 0.854(D) HD12 :: 0.854(D) HD13 :: 0.854(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 :: 127.856(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 175.104(D) CA :: 51.700(D) CB :: 19.618(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.122(D) HA :: 4.803(D) HB1 :: 1.453(D) HB2 :: 1.453(D) HB3 :: 1.453(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.507(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 177.295(D) CA :: 55.678(D) CB :: 65.981(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.154(D) HA :: 4.909(D) HB2 :: 4.368(D) HB3 :: 3.983(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 :: 121.866(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.24 D 0.13 C 0.12 L 0.11 I 0.04 N 0.03 K 0.02 C Shift Assignments>> C :: 176.895(D) CA :: 56.953(D) CB :: 40.071(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 :: 9.150(D) HA :: 4.365(D) HB2 :: 2.658(D) HB3 :: 2.658(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.162(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.23 N 0.12 K 0.1 F 0.06 C 0.05 Y 0.04 R 0.02 C Shift Assignments>> C :: 176.650(D) CA :: 53.230(D) CB :: 41.456(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 :: 8.340(D) HA :: 4.745(D) HB2 :: 2.694(D) HB3 :: 2.573(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 :: 115.477(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 170.300(D) CA :: 45.030(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.117(D) HA2 :: 3.528(D) HA3 :: 3.528(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.575(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.51 Y 0.29 C 0.18 C Shift Assignments>> C :: 175.184(D) CA :: 55.703(D) CB :: 41.334(D) CD1 :: 130.801(D) CD2 :: 130.801(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 :: 8.865(D) HA :: 5.508(D) HB2 :: 2.813(D) HB3 :: 2.687(D) HD1 :: 7.210(D) HD2 :: 7.210(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 :: 116.568(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 K 0.25 Q 0.22 R 0.15 E 0.01 C Shift Assignments>> C :: 174.919(D) CA :: 55.117(D) CB :: 33.746(D) CG :: 26.343(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 :: 9.462(D) HA :: 4.757(D) HB2 :: 1.808(D) HB3 :: 1.808(D) HG2 :: 1.411(D) HG3 :: 1.411(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 :: 122.585(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 174.931(D) CA :: 50.016(D) CB :: 18.891(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.064(D) HA :: 5.382(D) HB1 :: 1.403(D) HB2 :: 1.403(D) HB3 :: 1.403(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.247(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 174.666(D) CA :: 61.339(D) CB :: 33.241(D) CG1 :: 20.455(D) CG2 :: 19.164(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 :: 9.548(D) HA :: 4.370(D) HB :: 1.733(D) HG11 :: 0.396(D) HG12 :: 0.396(D) HG13 :: 0.396(D) HG21 :: -0.068(D) HG22 :: -0.068(D) HG23 :: -0.068(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 :: 128.389(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 176.216(D) CA :: 60.829(D) CB :: 33.014(D) CG1 :: 19.673(D) CG2 :: 20.866(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 :: 8.088(D) HA :: 4.734(D) HB :: 1.733(D) HG11 :: 0.653(D) HG12 :: 0.653(D) HG13 :: 0.653(D) HG21 :: 0.441(D) HG22 :: 0.441(D) HG23 :: 0.441(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.593(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.75 C 0.09 P 0.04 L 0.03 A 0.03 N 0.01 C Shift Assignments>> C :: 174.138(D) CA :: 47.581(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.871(D) HA2 :: 3.953(D) HA3 :: 3.787(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 118.219(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.24 K 0.12 N 0.09 F 0.07 Y 0.05 C 0.05 R 0.02 C Shift Assignments>> C :: 174.038(D) CA :: 53.816(D) CB :: 41.511(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 :: 9.003(D) HA :: 4.694(D) HB2 :: 2.955(D) HB3 :: 2.543(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 :: 124.927(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 L 0.17 C 0.08 C Shift Assignments>> C :: 174.531(D) CA :: 50.731(D) CB :: 21.913(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.745(D) HA :: 4.937(D) HB1 :: 1.456(D) HB2 :: 1.456(D) HB3 :: 1.456(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.189(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 Q 0.45 E 0.02 C Shift Assignments>> C :: 174.345(D) CA :: 57.565(D) CB :: 27.881(D) CG :: 33.927(D) CD :: 178.563(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.195(D) HA :: 4.140(D) HB2 :: 2.226(D) HB3 :: 2.226(D) HG2 :: 2.352(D) HG3 :: 2.352(D) HE21 :: 7.567(D) HE22 :: 6.685(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.718(D) NE2 :: 110.287(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.74 C 0.25 C Shift Assignments>> C :: 173.600(D) CA :: 59.401(D) CB :: 41.379(D) CD1 :: 132.848(D) CD2 :: 132.779(D) CE1 :: 117.295(D) CE2 :: 117.295(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.366(D) HA :: 4.830(D) HB2 :: 3.269(D) HB3 :: 2.867(D) HD1 :: 7.259(D) HD2 :: 7.259(D) HE1 :: 6.852(D) HE2 :: 6.852(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 :: 129.640(D) Ave N Shift Values>> N :: 120.52(4.2) 1.H107 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.87 Y 0.08 H 0.02 W 0.01 C Shift Assignments>> C :: 171.767(D) CA :: 56.328(D) CB :: 36.025(D) CD2 :: 115.436(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 :: 7.906(D) HA :: 4.603(D) HB2 :: 2.621(D) HB3 :: 2.273(D) HD2 :: 4.970(S) 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 :: 114.476(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.43 C 0.32 W 0.24 C Shift Assignments>> C :: 172.019(D) CA :: 54.454(D) CB :: 31.634(D) CD2 :: 118.829(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 :: 7.126(D) HA :: 5.045(D) HB2 :: 2.771(D) HB3 :: 2.630(D) HD2 :: 6.453(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 :: 126.419(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.71 Y 0.13 F 0.1 G 0.04 C Shift Assignments>> C :: 173.317(D) CA :: 54.505(D) CB :: 41.914(D) CD1 :: 129.206(D) CD2 :: 129.206(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 :: 8.766(D) HA :: 4.716(D) HB2 :: 3.213(D) HB3 :: 2.397(D) HD1 :: 6.955(D) HD2 :: 6.955(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 :: 128.628(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.46 C 0.38 K 0.09 G 0.03 L 0.02 C Shift Assignments>> C :: 175.812(D) CA :: 56.596(D) CB :: 29.493(D) CG :: 27.748(D) CD :: 42.845(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.629(D) HA :: 3.976(D) HB2 :: 1.517(D) HB3 :: 1.517(D) HG2 :: 1.624(D) HG3 :: 1.624(D) HD2 :: 3.099(D) HD3 :: 3.099(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 :: 129.241(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.H111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 H 0.32 W 0.24 C Shift Assignments>> C :: 177.211(D) CA :: 58.228(D) CB :: 31.206(D) CD2 :: 118.073(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 :: 7.203(D) HA :: 4.606(D) HB2 :: 2.941(D) HB3 :: 2.726(D) HD2 :: 6.803(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 :: 118.538(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.38 K 0.18 G 0.04 C Shift Assignments>> C :: 175.604(D) CA :: 56.902(D) CB :: 31.609(D) CG :: 26.063(D) CD :: 43.126(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.711(D) HA :: 4.476(D) HB2 :: 1.760(D) HB3 :: 1.760(D) HG2 :: 1.571(D) HG3 :: 1.571(D) HD2 :: 3.308(D) HD3 :: 3.308(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.990(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.36 K 0.32 C 0.18 R 0.08 G 0.03 C Shift Assignments>> C :: 173.521(D) CA :: 52.567(D) CB :: 42.450(D) CG :: 28.450(D) CD1 :: 25.220(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 :: 8.550(D) HA :: 4.749(D) HB2 :: 1.523(D) HB3 :: 1.399(D) HG :: 1.742(D) HD11 :: 0.854(D) HD12 :: 0.854(D) HD13 :: 0.854(D) HD21 :: 0.854(D) HD22 :: 0.854(D) HD23 :: 0.854(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 :: 121.973(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.66 C 0.26 R 0.04 K 0.01 C Shift Assignments>> C :: 177.211(D) CA :: 62.787(D) CB :: 31.597(D) CG :: 27.173(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 :: 4.212(D) HB2 :: 2.327(D) HB3 :: 1.742(D) HG2 :: 2.015(D) HG3 :: 2.015(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.L115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.34 C Shift Assignments>> C :: 178.728(D) CA :: 56.953(D) CB :: 41.380(D) CG :: 25.922(D) CD1 :: 24.728(D) CD2 :: 24.447(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 :: 8.118(D) HA :: 3.759(D) HB2 :: 1.446(D) HB3 :: 1.088(D) HG :: 1.230(D) HD11 :: 0.620(D) HD12 :: 0.620(D) HD13 :: 0.620(D) HD21 :: 0.531(D) HD22 :: 0.531(D) HD23 :: 0.531(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 :: 125.753(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 C 0.02 I 0.01 C Shift Assignments>> C :: 178.125(D) CA :: 53.791(D) CB :: 18.483(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.270(D) HA :: 4.242(D) HB1 :: 1.397(D) HB2 :: 1.397(D) HB3 :: 1.397(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.340(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.38 K 0.15 G 0.05 C Shift Assignments>> C :: 176.992(D) CA :: 57.103(D) CB :: 31.313(D) CG :: 28.315(D) CD :: 43.365(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 :: 7.706(D) HA :: 4.146(D) HB2 :: 2.129(D) HG2 :: 1.844(D) HD2 :: 3.075(D) HD3 :: 3.075(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 :: 113.723(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.V118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.78 C 0.21 C Shift Assignments>> C :: 176.048(D) CA :: 65.121(D) CB :: 31.330(D) CG1 :: 23.311(D) CG2 :: 22.309(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.445(D) HA :: 3.558(D) HB :: 2.121(D) HG11 :: 0.994(D) HG12 :: 0.994(D) HG13 :: 0.994(D) HG21 :: 0.874(D) HG22 :: 0.874(D) HG23 :: 0.874(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.552(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 K 0.35 Q 0.16 R 0.1 C Shift Assignments>> C :: 175.475(D) CA :: 54.454(D) CB :: 33.899(D) CG :: 25.878(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.040(D) HA :: 5.090(D) HB2 :: 1.962(D) HB3 :: 1.840(D) HG2 :: 1.609(D) HG3 :: 1.609(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.570(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.39 C 0.33 L 0.26 C Shift Assignments>> C :: 173.666(D) CA :: 55.117(D) CB :: 46.305(D) CG :: 26.721(D) CD1 :: 25.176(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 :: 8.083(D) HA :: 5.000(D) HB2 :: 1.640(D) HB3 :: 1.366(D) HG :: 1.454(D) HD11 :: 0.797(D) HD12 :: 0.797(D) HD13 :: 0.797(D) HD21 :: 0.797(D) HD22 :: 0.797(D) HD23 :: 0.797(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 :: 122.798(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.55 V 0.44 C Shift Assignments>> C :: 173.317(D) CA :: 60.060(D) CB :: 33.727(D) CG1 :: 20.227(D) CG2 :: 20.227(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 :: 8.809(D) HA :: 5.117(D) HB :: 1.930(D) HG11 :: 0.834(D) HG12 :: 0.834(D) HG13 :: 0.834(D) HG21 :: 0.834(D) HG22 :: 0.834(D) HG23 :: 0.834(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.520(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.9 E 0.09 C Shift Assignments>> C :: 174.653(D) CA :: 54.202(D) CB :: 33.977(D) CG :: 36.806 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 :: 9.311(D) HA :: 5.544(D) HB2 :: 2.071(D) HB3 :: 2.071(D) HG2 :: 2.208(D) HG3 :: 2.208(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 128.181(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 V 0.46 C Shift Assignments>> C :: 174.763(D) CA :: 60.064 CB :: 33.731 CG1 :: 20.921 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 :: 9.154(D) HA :: 5.106(D) HB :: 2.024(D) HG11 :: 0.964(D) HG12 :: 0.964(D) HG13 :: 0.964(D) HG21 :: 0.964(D) HG22 :: 0.964(D) HG23 :: 0.964(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 :: 126.419(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.5 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 170.856(D) CA :: 44.478(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.024(D) HA2 :: 4.491(D) HA3 :: 3.651(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.239(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.48 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.345(D) CA :: 44.446(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.448(D) HA2 :: 4.283(D) HA3 :: 3.842(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.639(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.26 L 0.08 C 0.06 F 0.06 Y 0.05 HN Overlap>> 1.Q42 1.Q42 C Shift Assignments>> C :: 170.806(D) CA :: 52.591(D) CB :: 39.635(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 :: 8.897(D) HA :: 4.670(D) HB2 :: 2.813(D) HB3 :: 2.583(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 :: 123.801(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.94 V 0.04 C Shift Assignments>> C :: 171.446(D) CA :: 59.472(D) CB :: 33.455(D) CG1 :: 17.526(D) CG2 :: 21.033(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.474(D) HA :: 4.024(D) HB :: 1.011(D) HG11 :: 0.224(D) HG12 :: 0.224(D) HG13 :: 0.224(D) HG21 :: 0.106(D) HG22 :: 0.106(D) HG23 :: 0.106(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.112(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.63 C 0.33 E 0.02 C Shift Assignments>> C :: 174.716(D) CA :: 53.842(D) CB :: 29.309(D) CG :: 33.358(D) CD :: 179.351(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 :: 8.105(D) HA :: 4.592(D) HB2 :: 1.980(D) HB3 :: 1.819(D) HG2 :: 2.121(D) HG3 :: 2.121(D) HE21 :: 7.626 HE22 :: 6.675 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 :: 127.058(D) NE2 :: 111.621 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.69 C 0.21 G 0.06 A 0.02 C Shift Assignments>> C :: 175.340(D) CA :: 54.454(D) CB :: 43.093(D) CG :: 26.019 CD1 :: 23.956 CD2 :: 23.605 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 :: 8.932(D) HA :: 4.157(D) HB2 :: 1.459(D) HB3 :: 1.163(D) HG :: 1.314 HD11 :: 0.640(D) HD12 :: 0.640(D) HD13 :: 0.640(D) HD21 :: 0.509(D) HD22 :: 0.509(D) HD23 :: 0.509(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 :: 126.996(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.18 D 0.17 R 0.14 F 0.08 Y 0.05 C 0.04 N 0.01 HN Overlap>> 1.R53 1.R53 C Shift Assignments>> C :: 175.976(D) CA :: 55.443(D) CB :: 42.309(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 :: 8.943(D) HA :: 4.710(D) HB2 :: 2.388(D) HB3 :: 2.270(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 :: 124.800(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.289(D) CA :: 57.160(D) CB :: 64.189(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.645(D) HA :: 4.409(D) HB2 :: 3.885(D) HB3 :: 3.556(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 :: 107.211(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.56 C 0.43 C Shift Assignments>> C :: 174.581(D) CA :: 61.390(D) CB :: 33.747(D) CG1 :: 21.487 CG2 :: 19.670 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 :: 8.277(D) HA :: 4.534(D) HB :: 1.547(D) HG11 :: 0.614(D) HG12 :: 0.614(D) HG13 :: 0.614(D) HG21 :: 0.519(D) HG22 :: 0.519(D) HG23 :: 0.519(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 :: 122.562(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 Q 0.25 K 0.15 H 0.05 R 0.04 N 0.04 E 0.03 W 0.02 P 0.01 C Shift Assignments>> C :: 173.081(D) CA :: 52.567(D) CB :: 34.256(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 :: 8.619(D) HA :: 4.574(D) HB2 :: 1.280(D) HB3 :: 1.280(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 126.019(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 I 0.45 C Shift Assignments>> C :: 174.278(D) CA :: 60.064(D) CB :: 39.023(D) CG1 :: 28.380(D) CG2 :: 19.883(D) CD1 :: 14.230(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.004(D) HA :: 4.704(D) HB :: 1.594(D) HG12 :: 1.344(D) HG21 :: 0.889(D) HG22 :: 0.889(D) HG23 :: 0.889(D) HD11 :: 0.754(D) HD12 :: 0.754(D) HD13 :: 0.754(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.132(D) Ave N Shift Values>> N :: 121.46(4.28) 1.F135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.44 C 0.27 Y 0.25 G 0.02 C Shift Assignments>> C :: 180.552(D) CA :: 56.953(D) CB :: 42.343(D) CD1 :: 130.281(D) CD2 :: 130.281(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 :: 9.411(D) HA :: 4.855(D) HB2 :: 3.132(D) HB3 :: 2.647(D) HD1 :: 6.968(D) HD2 :: 6.968(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 :: 131.716(D) Ave N Shift Values>> N :: 120.45(4.18) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 128 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 133 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 135 #Suspicious: 0 C Shift Results: #Consistent: 25 #Duplicate: 510 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 15 #Duplicate: 800 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 2 #Duplicate: 131 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N2 C = 174.565(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.9369e-01 1.N2 CA = 52.638(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.3138e-01 1.N2 CB = 38.820(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.3868e-01 1.N2 HA = 4.851(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1512e-01 1.N2 HB2 = 2.892(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.9138e-01 1.N2 HB3 = 2.774(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.4202e-01 1.V3 C = 174.050(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.0863e-01 1.V3 CA = 59.503(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.9630e-01 1.V3 CB = 32.598(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.4122e-01 1.V3 CG1 = 20.858(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.4214e-01 1.V3 CG2 = 20.282(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.3071e-01 1.V3 H = 8.327(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5596e-01 1.V3 HA = 4.494(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.0018e-01 1.V3 HB = 2.105(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.9607e-01 1.V3 HG11 = 0.984(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.5364e-01 1.V3 HG12 = 0.984(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.5364e-01 1.V3 HG13 = 0.984(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.5364e-01 1.V3 HG21 = 0.929(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4500e-01 1.V3 HG22 = 0.929(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4500e-01 1.V3 HG23 = 0.929(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4500e-01 1.V3 N = 122.898(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.9859e-01 1.P4 C = 175.850(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.5116e-01 1.P4 CA = 62.861(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.5766e-01 1.P4 CB = 32.099(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3287e-01 1.P4 CG = 27.057(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.1743e-01 1.P4 CD = 50.657(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.3355e-01 1.P4 HA = 4.644(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.5967e-01 1.P4 HB2 = 2.071(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.7949e-01 1.P4 HB3 = 1.847(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.7084e-01 1.P4 HG2 = 2.349(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.7650e-01 1.P4 HG3 = 1.974(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.2257e-01 1.P4 HD2 = 3.947(D), Expected = 3.65, Std = 0.3500, ChiSquare = 3.9612e-01 1.P4 HD3 = 3.947(D), Expected = 3.61, Std = 0.3900, ChiSquare = 3.8753e-01 1.H5 C = 174.598(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.4067e-01 1.H5 CA = 56.341(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.3823e-01 1.H5 CB = 31.589(D), Expected = 30.24, Std = 2.0700, ChiSquare = 5.1460e-01 1.H5 H = 8.747(D), Expected = 8.24, Std = 0.6800, ChiSquare = 4.5592e-01 1.H5 HA = 4.539(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.6885e-01 1.H5 HB2 = 3.067(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.2696e-01 1.H5 HE1 = 6.310(S), Expected = 7.95, Std = 0.4800, ChiSquare = 6.3393e-04 1.H5 N = 120.429(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.5343e-01 1.K6 C = 175.323(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.1022e-01 1.K6 CA = 55.066(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9180e-01 1.K6 CB = 35.429(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.3818e-01 1.K6 H = 7.987(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3511e-01 1.K6 HA = 5.386(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.1201e-02 1.K6 HB2 = 1.627(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.4054e-01 1.K6 HB3 = 1.627(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.7557e-01 1.K6 HG2 = 1.340(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0814e-01 1.K6 HG3 = 1.230(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.6823e-01 1.K6 HE2 = 2.854(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.2831e-01 1.K6 HE3 = 2.854(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7948e-01 1.K6 N = 124.981(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.9708e-01 1.S7 C = 172.951(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.3187e-01 1.S7 CA = 58.002(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.2870e-01 1.S7 CB = 65.177(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5216e-01 1.S7 H = 8.884(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0596e-01 1.S7 HA = 4.723(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.4352e-01 1.S7 HB2 = 3.770(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.5994e-01 1.S7 HB3 = 3.584(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.2453e-01 1.S7 N = 117.953(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.3458e-01 1.S8 C = 173.381(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.7131e-01 1.S8 CA = 58.891(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3416e-01 1.S8 CB = 63.593(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8877e-01 1.S8 H = 8.849(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.3484e-01 1.S8 HA = 4.498(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.6411e-01 1.S8 HB2 = 3.818(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.0413e-01 1.S8 HB3 = 3.818(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.0566e-01 1.S8 N = 121.073(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7331e-01 1.L9 C = 174.479(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.0473e-01 1.L9 CA = 51.955(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.5313e-02 1.L9 CB = 41.838(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0176e-01 1.L9 CG = 25.773(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.5995e-01 1.L9 CD1 = 23.419(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1322e-01 1.L9 CD2 = 26.481(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.5272e-01 1.L9 H = 7.916(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.2904e-01 1.L9 HA = 4.845(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.6399e-01 1.L9 HB2 = 1.366(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.7298e-01 1.L9 HG = 1.227(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.9113e-01 1.L9 HD11 = 0.622(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L9 HD12 = 0.622(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L9 HD13 = 0.622(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L9 HD21 = 0.743(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6424e-01 1.L9 HD22 = 0.743(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6424e-01 1.L9 HD23 = 0.743(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6424e-01 1.L9 N = 124.928(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.3148e-01 1.P10 C = 177.480(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.2878e-01 1.P10 CA = 64.819(D), Expected = 63.33, Std = 1.5200, ChiSquare = 3.2728e-01 1.P10 CB = 31.838(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.9189e-01 1.P10 CD = 49.981(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.3203e-01 1.P10 HA = 4.276(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.0710e-01 1.P10 HB2 = 2.344(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.5068e-01 1.P10 HB3 = 1.995(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.8892e-01 1.P10 HD2 = 3.769(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.3386e-01 1.P10 HD3 = 3.552(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.8178e-01 1.E11 C = 176.785(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.6523e-01 1.E11 CA = 54.454(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7028e-01 1.E11 CB = 29.493(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6373e-01 1.E11 CG = 36.315(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.6323e-01 1.E11 H = 8.638(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.0165e-01 1.E11 HA = 4.445(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3435e-01 1.E11 HB2 = 1.817(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.3371e-01 1.E11 HB3 = 1.817(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.5195e-01 1.E11 HG2 = 2.149(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.6449e-01 1.E11 HG3 = 2.149(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.4617e-01 1.E11 N = 115.424(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.3169e-01 1.G12 C = 172.559(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8559e-01 1.G12 CA = 44.576(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.6353e-01 1.G12 H = 7.758(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.7886e-01 1.G12 HA2 = 4.118(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.8916e-01 1.G12 HA3 = 4.180(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.4920e-01 1.G12 N = 108.456(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.5375e-01 1.I13 C = 173.048(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.4446e-01 1.I13 H = 8.128(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.2312e-01 1.I13 HA = 4.473(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.0083e-01 1.I13 HB = 1.823(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.8213e-01 1.I13 HG12 = 1.427(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.1325e-01 1.I13 HG13 = 0.987(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.2051e-01 1.I13 HG21 = 0.925(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6592e-01 1.I13 HG22 = 0.925(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6592e-01 1.I13 HG23 = 0.925(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6592e-01 1.I13 HD11 = 0.845(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6938e-01 1.I13 HD12 = 0.845(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6938e-01 1.I13 HD13 = 0.845(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.6938e-01 1.I13 N = 114.545(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.0617e-01 1.R14 CA = 53.230(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.2541e-01 1.R14 CB = 30.671(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8736e-01 1.R14 CG = 25.782(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.3405e-01 1.R14 CD = 42.775(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.6175e-01 1.R14 H = 7.895(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.7168e-01 1.R14 HA = 4.720(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.6122e-01 1.R14 HB2 = 1.823(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.0272e-01 1.R14 HB3 = 1.823(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.R14 HG2 = 1.524(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.6472e-01 1.R14 HG3 = 1.524(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.5600e-01 1.R14 HD2 = 3.157(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.7748e-01 1.R14 N = 120.588(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.5406e-01 1.P15 C = 176.861(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.4140e-01 1.P15 CA = 63.684(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1584e-01 1.P15 CB = 31.694(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.9482e-01 1.G16 C = 173.132(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.9465e-01 1.G16 CA = 45.083(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4206e-01 1.G16 H = 9.256(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.5427e-01 1.G16 HA2 = 4.560(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.1080e-01 1.G16 HA3 = 3.161(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.5793e-02 1.G16 N = 111.597(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.1853e-01 1.T17 C = 172.930(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.6031e-01 1.T17 CA = 63.839(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.3191e-01 1.T17 CB = 69.436(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.5686e-01 1.T17 CG2 = 20.844(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.2475e-01 1.T17 H = 8.126(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.5411e-01 1.T17 HA = 4.846(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.2130e-01 1.T17 HB = 4.010(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.2778e-01 1.T17 HG21 = 1.220(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2797e-01 1.T17 HG22 = 1.220(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2797e-01 1.T17 HG23 = 1.220(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2797e-01 1.T17 N = 119.888(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.4689e-01 1.V18 C = 172.913(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.5423e-01 1.V18 CA = 60.727(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.3761e-01 1.V18 CB = 35.811(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.5209e-02 1.V18 CG1 = 23.465(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.4644e-01 1.V18 CG2 = 21.384(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.3665e-01 1.V18 H = 9.261(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.4727e-01 1.V18 HA = 4.720(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.6083e-01 1.V18 HB = 2.131(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.3702e-01 1.V18 HG11 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V18 HG12 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V18 HG13 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V18 HG21 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V18 HG22 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V18 HG23 = 0.865(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.1643e-01 1.V18 N = 127.457(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.6410e-01 1.L19 C = 174.282(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.7141e-01 1.L19 CA = 53.230(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6183e-01 1.L19 CB = 43.093(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7705e-01 1.L19 CG = 27.818(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.4536e-01 1.L19 CD1 = 24.447(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.6367e-01 1.L19 CD2 = 27.186(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.5081e-02 1.L19 H = 9.167(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.4943e-01 1.L19 HA = 5.145(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.9205e-02 1.L19 HB2 = 1.559(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.8076e-01 1.L19 HB3 = 1.559(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.1373e-01 1.L19 HG = 1.491(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.5409e-01 1.L19 HD11 = 0.753(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9145e-01 1.L19 HD12 = 0.753(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9145e-01 1.L19 HD13 = 0.753(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9145e-01 1.L19 HD21 = 0.688(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.8485e-01 1.L19 HD22 = 0.688(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.8485e-01 1.L19 HD23 = 0.688(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.8485e-01 1.L19 N = 127.537(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.4549e-01 1.R20 C = 175.104(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.2000e-01 1.R20 CA = 54.454(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.1606e-01 1.R20 CB = 33.776(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.2787e-02 1.R20 CG = 25.992(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.1011e-01 1.R20 H = 9.454(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.6573e-02 1.R20 HA = 5.333(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.4726e-02 1.R20 HB2 = 1.968(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.0973e-01 1.R20 HB3 = 1.968(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.5757e-01 1.R20 HG2 = 1.579(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.7341e-01 1.R20 HG3 = 1.579(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.9302e-01 1.R20 N = 125.966(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.6038e-01 1.I21 C = 172.503(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.1294e-02 1.I21 CA = 60.115(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.7696e-01 1.I21 CB = 40.737(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.9692e-01 1.I21 CG1 = 27.748(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.8195e-01 1.I21 CG2 = 18.128(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.6015e-01 1.I21 CD1 = 14.988(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.5085e-01 1.I21 H = 9.595(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.3135e-02 1.I21 HA = 4.816(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.5608e-01 1.I21 HB = 1.820(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.9030e-01 1.I21 HG12 = 1.494(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.9265e-01 1.I21 HG13 = 0.978(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.0510e-01 1.I21 HG21 = 0.854(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I21 HG22 = 0.854(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I21 HG23 = 0.854(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.5572e-01 1.I21 HD11 = 0.759(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.8530e-01 1.I21 HD12 = 0.759(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.8530e-01 1.I21 HD13 = 0.759(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.8530e-01 1.I21 N = 130.066(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4352e-02 1.R22 C = 175.319(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.9096e-01 1.R22 CA = 54.204(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.6664e-01 1.R22 CB = 33.212(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.6985e-01 1.R22 CG = 28.099(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.5879e-01 1.R22 CD = 43.407(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.7895e-01 1.R22 H = 8.520(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.4622e-01 1.R22 HA = 4.893(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.9735e-01 1.R22 HB2 = 1.865(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.8118e-01 1.R22 HB3 = 1.865(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.0766e-01 1.R22 HG2 = 1.575(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.8523e-01 1.R22 HG3 = 1.575(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.0394e-01 1.R22 HD2 = 2.938(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.4825e-01 1.R22 HD3 = 2.938(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.3323e-01 1.R22 N = 125.673(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.8544e-01 1.G23 C = 168.851(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.5923e-03 1.G23 CA = 46.183(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.3418e-01 1.G23 H = 6.897(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.7481e-02 1.G23 HA2 = 3.887(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2250e-01 1.G23 HA3 = 3.632(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.6887e-01 1.G23 N = 109.428(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.5014e-01 1.L24 C = 174.763(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6070e-01 1.L24 CA = 54.251(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.2040e-01 1.L24 CB = 45.248(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.1811e-01 1.L24 CG = 26.484(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.8786e-01 1.L24 CD1 = 24.588(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.3384e-01 1.L24 H = 8.767(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.0872e-01 1.L24 HA = 4.586(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.7142e-01 1.L24 HB2 = 1.357(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.5681e-01 1.L24 HB3 = 1.357(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.5071e-01 1.L24 HG = 1.108(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.2315e-01 1.L24 HD11 = 0.557(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9064e-01 1.L24 HD12 = 0.557(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9064e-01 1.L24 HD13 = 0.557(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9064e-01 1.L24 HD21 = 0.557(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L24 HD22 = 0.557(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L24 HD23 = 0.557(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L24 N = 122.051(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.6094e-01 1.V25 CA = 60.013(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.8644e-01 1.V25 CB = 31.313(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.2858e-01 1.V25 CG1 = 22.832(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.2376e-01 1.V25 CG2 = 22.130(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.7705e-01 1.V25 H = 7.771(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.3856e-01 1.V25 HA = 4.193(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.9587e-01 1.V25 HB = 2.572(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.4314e-02 1.V25 HG11 = 0.937(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8068e-01 1.V25 HG12 = 0.937(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8068e-01 1.V25 HG13 = 0.937(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8068e-01 1.V25 HG21 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V25 HG22 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V25 HG23 = 0.854(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V25 N = 126.685(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.2195e-01 1.P27 C = 175.489(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.0366e-01 1.P27 CA = 64.941(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.8920e-01 1.P27 CB = 31.587(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.2363e-01 1.P27 HA = 4.041(D), Expected = 4.40, Std = 0.3300, ChiSquare = 2.7665e-01 1.P27 HB2 = 2.282(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.6384e-01 1.P27 HB3 = 1.855(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.8711e-01 1.N28 C = 175.171(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.5589e-01 1.N28 CG = 176.688(D), Expected = 176.76, Std = 1.3800, ChiSquare = 9.5839e-01 1.N28 H = 7.985(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.7310e-01 1.N28 N = 112.628(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.1787e-01 1.A29 C = 176.705(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.2703e-01 1.A29 CA = 53.204(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.7421e-01 1.A29 CB = 21.964(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.0648e-01 1.A29 H = 7.340(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5176e-01 1.A29 HA = 3.975(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.1716e-01 1.A29 HB1 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A29 HB2 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A29 HB3 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A29 N = 120.988(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2652e-01 1.S30 C = 173.368(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.6667e-01 1.S30 H = 9.805(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7451e-03 1.S30 HA = 4.677(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.2237e-01 1.S30 HB2 = 3.936(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.2276e-01 1.S30 HB3 = 3.936(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.5009e-01 1.S30 N = 116.409(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.7077e-01 1.R31 C = 173.587(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.6433e-01 1.R31 CA = 55.066(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.6072e-01 1.R31 CB = 34.633(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.1620e-02 1.R31 H = 8.073(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.8426e-01 1.R31 N = 115.903(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.8329e-01 1.F32 C = 171.918(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.8442e-02 1.F32 CA = 56.328(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.9542e-01 1.F32 CB = 40.006(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.9389e-01 1.F32 CD1 = 129.721(D), Expected = 131.58, Std = 1.1800, ChiSquare = 1.1516e-01 1.F32 CD2 = 129.721(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.8294e-02 1.F32 H = 7.976(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.9380e-01 1.F32 HA = 4.968(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.5319e-01 1.F32 HB2 = 3.166(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.5368e-01 1.F32 HB3 = 2.595(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.0231e-01 1.F32 HD1 = 6.563(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.0888e-01 1.F32 HD2 = 6.563(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.0888e-01 1.F32 HE1 = 6.032(S), Expected = 7.08, Std = 0.3100, ChiSquare = 7.2316e-04 1.F32 HE2 = 6.032(D), Expected = 7.08, Std = 0.3200, ChiSquare = 1.0566e-03 1.F32 HZ = 7.048(D), Expected = 7.00, Std = 0.4200, ChiSquare = 9.0901e-01 1.F32 N = 116.846(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.8858e-01 1.H33 C = 172.866(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.2622e-01 1.H33 CA = 54.454(D), Expected = 56.52, Std = 2.3100, ChiSquare = 3.7112e-01 1.H33 CB = 33.695(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.5101e-02 1.H33 CD2 = 118.907(D), Expected = 120.49, Std = 3.4200, ChiSquare = 6.4346e-01 1.H33 H = 8.544(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.5483e-01 1.H33 HA = 5.555(D), Expected = 4.61, Std = 0.4300, ChiSquare = 2.7972e-02 1.H33 HB2 = 2.650(D), Expected = 3.10, Std = 0.3600, ChiSquare = 2.1130e-01 1.H33 HB3 = 2.547(D), Expected = 3.04, Std = 0.3800, ChiSquare = 1.9450e-01 1.H33 HD2 = 6.528(D), Expected = 7.00, Std = 0.4300, ChiSquare = 2.7235e-01 1.H33 N = 114.678(D), Expected = 119.69, Std = 4.0000, ChiSquare = 2.1021e-01 1.V34 C = 174.076(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.1643e-01 1.V34 CA = 60.778(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.4944e-01 1.V34 CB = 34.409(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.4825e-01 1.V34 CG1 = 20.304(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.8318e-01 1.V34 CG2 = 19.610(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.9020e-01 1.V34 H = 8.659(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.8181e-01 1.V34 HA = 4.835(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.6611e-01 1.V34 HB = 2.040(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5127e-01 1.V34 HG11 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V34 HG12 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V34 HG13 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V34 HG21 = 0.685(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8128e-01 1.V34 HG22 = 0.685(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8128e-01 1.V34 HG23 = 0.685(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8128e-01 1.V34 N = 117.873(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.7177e-01 1.N35 C = 174.417(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.3369e-01 1.N35 CA = 50.693(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2993e-01 1.N35 CB = 41.609(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.4128e-02 1.N35 CG = 174.362(D), Expected = 176.76, Std = 1.3800, ChiSquare = 8.2267e-02 1.N35 H = 9.796(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.0827e-02 1.N35 HA = 6.119(S), Expected = 4.67, Std = 0.3600, ChiSquare = 5.6975e-05 1.N35 HB2 = 2.920(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.2271e-01 1.N35 HB3 = 2.534(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.1276e-01 1.N35 HD21 = 7.972(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.9503e-01 1.N35 HD22 = 6.987(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.5485e-01 1.N35 N = 123.171(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.9264e-01 1.N35 ND2 = 113.971(D), Expected = 112.75, Std = 2.2300, ChiSquare = 5.8401e-01 1.L36 C = 175.795(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4615e-01 1.L36 CA = 53.842(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0386e-01 1.L36 CB = 40.921(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.6001e-01 1.L36 H = 9.385(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.5581e-02 1.L36 HA = 5.193(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.3248e-02 1.L36 HB2 = 1.685(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.2541e-01 1.L36 HB3 = 1.464(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.7638e-01 1.L36 HG = 0.917(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.2341e-02 1.L36 HD11 = 0.697(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4987e-01 1.L36 HD12 = 0.697(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4987e-01 1.L36 HD13 = 0.697(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4987e-01 1.L36 HD21 = 0.469(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01 1.L36 HD22 = 0.469(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01 1.L36 HD23 = 0.469(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01 1.L36 N = 123.410(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9105e-01 1.L37 C = 178.526(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3789e-01 1.L37 CA = 53.281(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7215e-01 1.L37 CB = 45.770(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.5706e-02 1.L37 CG = 27.759(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.7347e-01 1.L37 CD1 = 25.190(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.6754e-01 1.L37 CD2 = 23.508(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.4986e-01 1.L37 H = 9.070(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.9625e-01 1.L37 HA = 5.240(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.0295e-02 1.L37 HB2 = 1.923(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.5727e-01 1.L37 HB3 = 1.729(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.6154e-01 1.L37 HG = 1.539(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.2997e-01 1.L37 HD11 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L37 HD12 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L37 HD13 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L37 HD21 = 0.790(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3609e-01 1.L37 HD22 = 0.790(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3609e-01 1.L37 HD23 = 0.790(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3609e-01 1.L37 N = 123.171(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3675e-01 1.C38 C = 172.188(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.8211e-01 1.C38 CA = 58.234(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.8419e-01 1.C38 CB = 27.817(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.3684e-01 1.C38 H = 8.881(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.6366e-01 1.C38 HA = 4.979(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.6191e-01 1.C38 HB2 = 3.262(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.9248e-01 1.C38 HB3 = 2.674(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.3867e-01 1.C38 N = 118.474(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.1473e-01 1.G39 C = 170.907(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.1501e-01 1.G39 CA = 44.467(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.0992e-01 1.G39 H = 7.283(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.0723e-01 1.G39 HA2 = 4.197(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.3954e-01 1.G39 HA3 = 3.930(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.3538e-01 1.G39 N = 105.101(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.3775e-01 1.E40 C = 176.671(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.1872e-01 1.E40 CA = 56.341(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.3948e-01 1.E40 CB = 30.227(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.9960e-01 1.E40 H = 8.494(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.8104e-01 1.E40 HA = 3.604(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.1512e-01 1.E40 HB2 = 1.827(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.5807e-01 1.E40 HB3 = 1.827(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.7851e-01 1.E40 N = 116.382(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.1788e-01 1.E41 C = 177.553(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.2615e-01 1.E41 CA = 55.729(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.4651e-01 1.E41 CB = 29.615(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.1836e-01 1.E41 H = 8.531(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.3335e-01 1.E41 HA = 4.740(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.3204e-01 1.E41 N = 119.470(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.3022e-01 1.Q42 CA = 57.565(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.4196e-01 1.Q42 CB = 27.827(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.5392e-01 1.Q42 CG = 33.385(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.3549e-01 1.Q42 CD = 178.155(D), Expected = 179.69, Std = 1.2900, ChiSquare = 2.3408e-01 1.Q42 H = 8.933(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.2686e-01 1.Q42 HA = 3.996(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3346e-01 1.Q42 HB2 = 1.961(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.2184e-01 1.Q42 HB3 = 1.961(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.3311e-01 1.Q42 HG2 = 2.337(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.4980e-01 1.Q42 HG3 = 2.337(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.7125e-01 1.Q42 HE21 = 7.517(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.3819e-01 1.Q42 HE22 = 6.854(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.0597e-01 1.Q42 N = 123.881(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.6760e-01 1.Q42 NE2 = 112.378(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.6773e-01 1.G43 C = 174.227(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4939e-01 1.G43 CA = 45.083(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4206e-01 1.G43 H = 8.612(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.6440e-01 1.G43 HA2 = 3.769(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.8696e-01 1.G43 HA3 = 3.792(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7037e-01 1.G43 N = 109.847(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6352e-01 1.S44 C = 171.986(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.2567e-01 1.S44 CA = 59.472(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.1639e-01 1.S44 CB = 64.604(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.8696e-01 1.S44 H = 7.205(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.8450e-02 1.S44 HA = 4.032(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.6271e-01 1.S44 HB2 = 3.617(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.9280e-01 1.S44 HB3 = 3.617(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.8816e-01 1.S44 N = 115.318(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8463e-01 1.D45 C = 176.132(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.7829e-01 1.D45 CA = 54.913(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.1253e-01 1.D45 CB = 40.173(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.6253e-01 1.D45 H = 8.518(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.1988e-01 1.D45 HA = 4.080(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.1099e-01 1.D45 HB2 = 2.869(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.6659e-01 1.D45 HB3 = 2.396(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.4575e-01 1.D45 N = 120.828(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6322e-01 1.A46 C = 175.765(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.5381e-01 1.A46 CA = 50.067(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.2066e-01 1.A46 CB = 19.669(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.1877e-01 1.A46 H = 9.160(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0960e-01 1.A46 HA = 5.110(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.3382e-02 1.A46 HB1 = 1.058(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6140e-01 1.A46 HB2 = 1.058(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6140e-01 1.A46 HB3 = 1.058(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6140e-01 1.A46 N = 122.878(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.2079e-01 1.A47 C = 176.423(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.3637e-01 1.A47 CA = 53.230(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.6375e-01 1.A47 CB = 18.950(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.7384e-01 1.A47 H = 8.227(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.6411e-01 1.A47 HA = 4.233(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5107e-01 1.A47 HB1 = 1.407(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A47 HB2 = 1.407(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A47 HB3 = 1.407(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2647e-01 1.A47 N = 126.285(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.8814e-01 1.L48 C = 172.222(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.6037e-02 1.L48 CA = 55.054(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.9045e-01 1.L48 CB = 44.304(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8885e-01 1.L48 CG = 27.033(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1809e-01 1.L48 CD1 = 22.694(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.0259e-01 1.L48 CD2 = 24.755(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.7836e-01 1.L48 H = 7.205(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.1481e-01 1.L48 HA = 4.481(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.3193e-01 1.L48 HB2 = 1.143(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.6959e-01 1.L48 HB3 = 1.143(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9500e-01 1.L48 HG = 1.092(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.0527e-01 1.L48 HD11 = 0.346(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4906e-01 1.L48 HD12 = 0.346(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4906e-01 1.L48 HD13 = 0.346(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4906e-01 1.L48 HD21 = 0.185(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0202e-02 1.L48 HD22 = 0.185(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0202e-02 1.L48 HD23 = 0.185(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0202e-02 1.L48 N = 111.087(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7394e-03 1.H49 C = 171.446(D), Expected = 175.25, Std = 1.9700, ChiSquare = 5.3488e-02 1.H49 CA = 55.015(D), Expected = 56.52, Std = 2.3100, ChiSquare = 5.1471e-01 1.H49 CB = 30.885(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.5535e-01 1.H49 H = 8.918(D), Expected = 8.24, Std = 0.6800, ChiSquare = 3.1874e-01 1.H49 HA = 5.528(D), Expected = 4.61, Std = 0.4300, ChiSquare = 3.2771e-02 1.H49 HB2 = 2.953(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.8303e-01 1.H49 HB3 = 2.704(D), Expected = 3.04, Std = 0.3800, ChiSquare = 3.7658e-01 1.H49 N = 128.362(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.0159e-02 1.F50 C = 172.660(D), Expected = 175.42, Std = 1.9900, ChiSquare = 1.6546e-01 1.F50 CA = 54.505(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6421e-01 1.F50 CB = 39.559(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.3662e-01 1.F50 CD1 = 131.237(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.7130e-01 1.F50 CD2 = 131.237(D), Expected = 131.63, Std = 1.1200, ChiSquare = 7.2567e-01 1.F50 CE1 = 129.626(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.0437e-01 1.F50 CE2 = 129.626(D), Expected = 130.76, Std = 1.1300, ChiSquare = 3.1560e-01 1.F50 H = 8.614(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.2425e-01 1.F50 HA = 4.399(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.8528e-01 1.F50 HB2 = 3.019(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.5905e-01 1.F50 HB3 = 2.281(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.0470e-01 1.F50 HD1 = 6.327(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.8054e-02 1.F50 HD2 = 6.327(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.8054e-02 1.F50 HE1 = 6.781(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.3479e-01 1.F50 HE2 = 6.781(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.5011e-01 1.F50 N = 127.111(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.1104e-01 1.N51 C = 178.282(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2437e-02 1.N51 CA = 48.843(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2475e-02 1.N51 CB = 41.379(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.1158e-01 1.N51 H = 8.631(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.4415e-01 1.N51 HA = 4.851(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1512e-01 1.N51 HB2 = 2.301(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.0060e-01 1.N51 HB3 = 1.478(S), Expected = 2.75, Std = 0.3300, ChiSquare = 1.1594e-04 1.N51 N = 124.076(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.0163e-01 1.P52 C = 173.469(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.9792e-02 1.P52 CA = 63.666(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.2505e-01 1.P52 CB = 30.831(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.8783e-01 1.P52 HA = 3.907(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.3519e-01 1.R53 C = 172.505(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.4399e-02 1.R53 CA = 54.454(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.1606e-01 1.R53 CB = 29.615(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.5325e-01 1.R53 H = 8.913(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.6991e-01 1.R53 HA = 4.687(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.0018e-01 1.R53 N = 124.733(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.8518e-01 1.L54 C = 178.340(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.9535e-01 1.L54 CA = 55.678(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7828e-01 1.L54 CB = 38.949(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3814e-02 1.L54 CG = 29.175(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.9460e-02 1.L54 CD1 = 23.154(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.2467e-01 1.L54 H = 8.492(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8689e-01 1.L54 HA = 4.189(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8046e-01 1.L54 HB2 = 1.645(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.1801e-01 1.L54 HB3 = 1.645(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.2842e-01 1.L54 HG = 1.605(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.7344e-01 1.L54 HD11 = 0.660(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L54 HD12 = 0.660(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L54 HD13 = 0.660(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L54 HD21 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L54 HD22 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L54 HD23 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L54 N = 124.901(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.3554e-01 1.D55 C = 178.193(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.0557e-01 1.D55 CA = 55.729(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.0877e-01 1.D55 CB = 38.446(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.3298e-01 1.D55 H = 9.150(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.4754e-01 1.D55 HA = 4.303(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.6979e-01 1.D55 HB2 = 2.728(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.7545e-01 1.D55 HB3 = 2.728(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.0812e-01 1.D55 N = 118.246(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.3342e-01 1.T56 C = 174.008(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.6244e-01 1.T56 CA = 60.703(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.5807e-01 1.T56 CB = 67.117(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.0892e-01 1.T56 CG2 = 22.806(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.5783e-01 1.T56 H = 7.653(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.4375e-01 1.T56 HA = 4.308(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.5150e-01 1.T56 HB = 4.308(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.7581e-01 1.T56 HG21 = 0.938(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.7980e-01 1.T56 HG22 = 0.938(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.7980e-01 1.T56 HG23 = 0.938(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.7980e-01 1.T56 N = 109.160(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.8754e-01 1.S57 C = 172.491(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.1579e-01 1.S57 CA = 58.197(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.0053e-01 1.S57 CB = 60.842(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.5646e-02 1.S57 H = 7.325(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.0552e-01 1.S57 HA = 3.928(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.6759e-01 1.S57 HB2 = 3.998(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.3693e-01 1.S57 HB3 = 3.998(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.8359e-01 1.S57 N = 115.230(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.6548e-01 1.E58 C = 173.267(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.4647e-02 1.E58 CA = 53.842(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6089e-02 1.E58 CB = 32.598(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.3241e-01 1.E58 H = 8.341(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.8513e-01 1.E58 HA = 4.594(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.0146e-01 1.E58 HB2 = 1.970(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.1181e-01 1.E58 HB3 = 1.970(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.3071e-01 1.E58 HG2 = 2.160(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.0041e-01 1.E58 HG3 = 2.160(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.8247e-01 1.E58 N = 116.329(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.1225e-01 1.V59 C = 173.857(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.5346e-01 1.V59 CA = 61.339(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.8735e-01 1.V59 CB = 31.956(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.6545e-01 1.V59 CG1 = 21.615(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.2677e-01 1.V59 CG2 = 22.230(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.3408e-01 1.V59 H = 8.978(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.0448e-01 1.V59 HA = 4.101(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.7804e-01 1.V59 HB = 2.618(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.6179e-02 1.V59 HG11 = 0.816(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5706e-01 1.V59 HG12 = 0.816(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5706e-01 1.V59 HG13 = 0.816(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5706e-01 1.V59 HG21 = 0.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.4428e-02 1.V59 HG22 = 0.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.4428e-02 1.V59 HG23 = 0.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.4428e-02 1.V59 N = 120.455(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8007e-01 1.V60 C = 173.081(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8145e-01 1.V60 CA = 60.727(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.3761e-01 1.V60 CB = 34.419(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.4539e-01 1.V60 CG1 = 20.936(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.8375e-01 1.V60 CG2 = 21.588(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.3347e-01 1.V60 H = 6.822(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.8449e-02 1.V60 HA = 4.623(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.5533e-01 1.V60 HB = 1.602(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.3750e-01 1.V60 HG11 = 0.795(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V60 HG12 = 0.795(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V60 HG13 = 0.795(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9292e-01 1.V60 HG21 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V60 HG22 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V60 HG23 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V60 N = 124.954(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.0086e-01 1.F61 C = 175.171(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.0042e-01 1.F61 CA = 55.015(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.3302e-01 1.F61 CB = 42.557(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.1936e-01 1.F61 CD1 = 131.855(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.1572e-01 1.F61 CE1 = 131.664(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.6304e-01 1.F61 H = 9.242(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.2058e-01 1.F61 HA = 5.556(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.0426e-01 1.F61 HB2 = 2.998(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.9569e-01 1.F61 HB3 = 2.580(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.8157e-01 1.F61 HD1 = 6.971(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.7404e-01 1.F61 HD2 = 6.971(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.7404e-01 1.F61 HE1 = 7.217(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.5854e-01 1.F61 HE2 = 7.217(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.6856e-01 1.F61 N = 123.330(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.9083e-01 1.N62 C = 171.868(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.7360e-02 1.N62 CA = 51.037(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.8306e-01 1.N62 CB = 42.557(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.2128e-02 1.N62 CG = 176.705(D), Expected = 176.76, Std = 1.3800, ChiSquare = 9.6821e-01 1.N62 H = 9.036(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.6926e-01 1.N62 HA = 5.271(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.5029e-02 1.N62 HB2 = 2.939(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7732e-01 1.N62 HB3 = 2.939(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.6683e-01 1.N62 HD21 = 7.487(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.7532e-01 1.N62 HD22 = 6.979(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.4248e-01 1.N62 N = 117.607(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.4269e-01 1.N62 ND2 = 112.776(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.9070e-01 1.S63 C = 171.986(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.2567e-01 1.S63 CA = 56.953(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.9331e-01 1.S63 CB = 66.224(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.0146e-01 1.S63 H = 9.908(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7921e-03 1.S63 HA = 4.714(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.5855e-01 1.S63 HB2 = 3.805(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.6418e-01 1.S63 HB3 = 3.656(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.7244e-01 1.S63 N = 113.906(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.0004e-01 1.K64 C = 174.164(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1572e-01 1.K64 CA = 55.066(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9180e-01 1.K64 CB = 35.123(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.8997e-01 1.K64 H = 8.770(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3371e-01 1.K64 N = 122.071(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.8653e-01 1.E65 C = 175.711(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.5227e-01 1.E65 CA = 54.725(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.1437e-01 1.E65 CB = 32.883(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4850e-02 1.E65 CG = 37.205(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.5749e-01 1.E65 H = 8.086(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7920e-01 1.E65 HA = 4.490(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.5830e-01 1.E65 HB2 = 1.909(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.9710e-01 1.E65 HB3 = 1.741(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.7898e-01 1.E65 HG2 = 2.094(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.0198e-01 1.E65 HG3 = 2.011(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.7732e-01 1.E65 N = 124.370(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.8768e-01 1.Q66 C = 176.334(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.9018e-01 1.Q66 CA = 56.317(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.0589e-01 1.Q66 CB = 26.280(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.0984e-01 1.Q66 CG = 34.169(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.1252e-01 1.Q66 CD = 180.902(D), Expected = 179.69, Std = 1.2900, ChiSquare = 3.4746e-01 1.Q66 H = 9.678(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.3467e-02 1.Q66 HA = 3.839(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.2731e-01 1.Q66 HB2 = 2.249(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.2603e-01 1.Q66 HB3 = 1.978(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.8076e-01 1.Q66 HG2 = 2.343(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.3211e-01 1.Q66 HG3 = 2.343(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.5499e-01 1.Q66 HE21 = 7.650(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.6224e-01 1.Q66 HE22 = 6.786(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.9485e-01 1.Q66 N = 125.913(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.4316e-02 1.Q66 NE2 = 112.657(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.4727e-01 1.G67 C = 173.722(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.3725e-01 1.G67 CA = 45.030(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.1126e-01 1.G67 H = 9.072(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.5365e-01 1.G67 HA2 = 4.062(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.0363e-01 1.G67 HA3 = 3.356(D), Expected = 3.90, Std = 0.3700, ChiSquare = 1.4149e-01 1.G67 N = 104.275(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.6330e-01 1.S68 C = 173.992(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.1502e-01 1.S68 CA = 56.966(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.9680e-01 1.S68 CB = 64.400(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.8518e-01 1.S68 H = 7.578(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.3411e-01 1.S68 HA = 4.748(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.0286e-01 1.S68 HB2 = 3.808(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.7335e-01 1.S68 HB3 = 3.660(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.8162e-01 1.S68 N = 115.739(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.7785e-01 1.W69 C = 177.274(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.6588e-01 1.W69 CA = 57.514(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.5487e-01 1.W69 CB = 29.921(D), Expected = 30.01, Std = 2.0100, ChiSquare = 9.6468e-01 1.W69 CD1 = 127.499(D), Expected = 126.51, Std = 1.8300, ChiSquare = 5.8890e-01 1.W69 CE2 = 138.865(D), Expected = 138.31, Std = 6.9800, ChiSquare = 9.3662e-01 1.W69 CZ2 = 113.917(D), Expected = 114.26, Std = 1.1200, ChiSquare = 7.5941e-01 1.W69 H = 8.856(D), Expected = 8.29, Std = 0.7900, ChiSquare = 4.7371e-01 1.W69 HA = 4.790(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.3558e-01 1.W69 HB2 = 3.420(D), Expected = 3.19, Std = 0.3500, ChiSquare = 5.1109e-01 1.W69 HB3 = 3.105(D), Expected = 3.12, Std = 0.3600, ChiSquare = 9.6676e-01 1.W69 HD1 = 7.351(D), Expected = 7.14, Std = 0.3600, ChiSquare = 5.5780e-01 1.W69 HE1 = 10.060(D), Expected = 10.08, Std = 0.6600, ChiSquare = 9.7583e-01 1.W69 HZ2 = 7.077(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.3845e-01 1.W69 N = 129.294(D), Expected = 121.68, Std = 4.1800, ChiSquare = 6.8526e-02 1.W69 NE1 = 128.573(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.2332e-01 1.G70 C = 174.194(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6317e-01 1.G70 CA = 44.467(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.0992e-01 1.G70 H = 8.525(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.6418e-01 1.G70 HA2 = 4.475(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.7230e-01 1.G70 HA3 = 3.673(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.3954e-01 1.G70 N = 110.201(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.9087e-01 1.R71 C = 176.216(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.2387e-01 1.R71 CA = 55.729(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.5224e-01 1.R71 CB = 29.921(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.7034e-01 1.R71 CG = 26.602(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.1239e-01 1.R71 CD = 43.045(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.9603e-01 1.R71 H = 8.514(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.5330e-01 1.R71 HA = 4.428(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.8081e-01 1.R71 HB2 = 1.823(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.0272e-01 1.R71 HG2 = 1.699(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.3281e-01 1.R71 HG3 = 1.641(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.2763e-01 1.R71 HD2 = 3.281(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.0233e-01 1.R71 N = 122.292(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.8516e-01 1.E72 C = 177.278(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.3427e-01 1.E72 CA = 57.565(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0668e-01 1.E72 CB = 30.456(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9540e-01 1.E72 CG = 35.991(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2034e-01 1.E72 H = 8.913(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.2309e-01 1.E72 HA = 4.416(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.8557e-01 1.E72 HB2 = 2.023(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.8860e-01 1.E72 HB3 = 2.023(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.8591e-01 1.E72 HG2 = 2.094(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.0198e-01 1.E72 HG3 = 2.094(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.7827e-01 1.E72 N = 126.677(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.4321e-02 1.E73 C = 174.733(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.7312e-01 1.E73 CA = 54.454(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7028e-01 1.E73 CB = 32.491(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.4918e-01 1.E73 CG = 36.038(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.5175e-01 1.E73 H = 9.197(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.4170e-01 1.E73 HA = 4.860(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.3680e-01 1.E73 HB2 = 2.252(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.6926e-01 1.E73 HB3 = 2.252(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.5465e-01 1.E73 HG2 = 2.421(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.7211e-01 1.E73 HG3 = 2.421(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.3700e-01 1.E73 N = 121.653(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7758e-01 1.R74 C = 176.756(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.6466e-01 1.R74 CA = 54.454(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.1606e-01 1.R74 CB = 33.241(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.6498e-01 1.R74 H = 8.606(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.4851e-01 1.R74 HA = 5.528(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.5950e-03 1.R74 N = 121.121(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.3049e-01 1.G75 C = 172.588(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.9529e-01 1.G75 CA = 43.203(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.0910e-01 1.G75 H = 7.862(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7153e-01 1.G75 HA2 = 4.205(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.2534e-01 1.G75 HA3 = 3.468(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.4298e-01 1.G75 N = 106.082(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.5386e-01 1.P76 C = 175.993(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.1614e-01 1.P76 CA = 62.210(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.6122e-01 1.P76 CB = 29.660(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.3463e-02 1.P76 HA = 4.750(D), Expected = 4.40, Std = 0.3300, ChiSquare = 2.8887e-01 1.P76 HB2 = 2.202(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.2741e-01 1.P76 HB3 = 2.012(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.7341e-01 1.G77 C = 173.004(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.4506e-01 1.G77 CA = 44.467(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.0992e-01 1.G77 H = 8.222(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6804e-01 1.G77 HA2 = 4.212(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.1308e-01 1.G77 HA3 = 3.981(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2671e-01 1.G77 N = 113.945(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.6931e-01 1.V78 CA = 58.228(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3617e-01 1.V78 CB = 32.919(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.1591e-01 1.V78 CG1 = 20.613(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.1902e-01 1.V78 CG2 = 20.381(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.7312e-01 1.V78 H = 8.689(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.5149e-01 1.V78 HA = 4.552(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.3254e-01 1.V78 HB = 2.051(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.2441e-01 1.V78 HG11 = 0.976(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7443e-01 1.V78 HG12 = 0.976(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7443e-01 1.V78 HG13 = 0.976(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7443e-01 1.V78 HG21 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V78 HG22 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V78 HG23 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V78 N = 119.151(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6131e-01 1.P79 C = 173.166(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.7620e-02 1.P79 CA = 62.325(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.0849e-01 1.P79 CB = 28.366(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.1517e-03 1.P79 HA = 4.606(D), Expected = 4.40, Std = 0.3300, ChiSquare = 5.3247e-01 1.F80 C = 173.216(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.6806e-01 1.F80 CA = 56.328(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.9542e-01 1.F80 CB = 43.080(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.3928e-01 1.F80 CD1 = 130.885(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.5587e-01 1.F80 CD2 = 130.885(D), Expected = 131.63, Std = 1.1200, ChiSquare = 5.0594e-01 1.F80 H = 6.930(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.7021e-02 1.F80 HA = 4.544(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.8007e-01 1.F80 HB2 = 2.976(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.4828e-01 1.F80 HB3 = 2.099(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.7755e-02 1.F80 HD1 = 6.761(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.3479e-01 1.F80 HD2 = 6.761(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.3479e-01 1.F80 N = 114.720(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.7043e-01 1.Q81 C = 175.851(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.1391e-01 1.Q81 CA = 53.842(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0239e-01 1.Q81 CB = 32.012(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.2101e-01 1.Q81 CG = 33.489(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.0712e-01 1.Q81 CD = 180.144(D), Expected = 179.69, Std = 1.2900, ChiSquare = 7.2488e-01 1.Q81 H = 9.098(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.3671e-01 1.Q81 HA = 4.745(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.8034e-01 1.Q81 HB2 = 1.899(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.4584e-01 1.Q81 HB3 = 1.738(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.1387e-01 1.Q81 HG2 = 2.312(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.7636e-01 1.Q81 HG3 = 2.312(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.3953e-01 1.Q81 HE21 = 7.473(D), Expected = 7.24, Std = 0.4500, ChiSquare = 6.0461e-01 1.Q81 HE22 = 6.725(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.0257e-01 1.Q81 N = 119.311(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.7222e-01 1.Q81 NE2 = 111.820(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.7681e-01 1.R82 C = 176.912(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.0468e-01 1.R82 CA = 58.228(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.2793e-01 1.R82 CB = 30.163(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.6918e-01 1.R82 CG = 26.835(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.5466e-01 1.R82 CD = 43.056(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.0592e-01 1.R82 H = 8.897(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.8146e-01 1.R82 HA = 3.622(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.4050e-01 1.R82 HB2 = 1.891(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.0835e-01 1.R82 HB3 = 1.855(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.3439e-01 1.R82 HG2 = 1.713(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.9637e-01 1.R82 HG3 = 1.642(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.2504e-01 1.R82 HD2 = 3.255(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.7378e-01 1.R82 HD3 = 3.255(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.5107e-01 1.R82 N = 122.497(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.4470e-01 1.G83 C = 173.132(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.9465e-01 1.G83 CA = 45.072(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.3565e-01 1.G83 H = 8.523(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.6653e-01 1.G83 HA2 = 4.250(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.4920e-01 1.G83 HA3 = 3.596(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.1129e-01 1.G83 N = 112.239(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.0680e-01 1.Q84 C = 174.605(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.8192e-01 1.Q84 CA = 51.953(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.0969e-02 1.Q84 CB = 29.600(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.2177e-01 1.Q84 CG = 32.804(D), Expected = 33.76, Std = 1.1100, ChiSquare = 3.8909e-01 1.Q84 CD = 179.554(D), Expected = 179.69, Std = 1.2900, ChiSquare = 9.1604e-01 1.Q84 H = 7.795(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.7132e-01 1.Q84 HA = 5.009(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.3046e-02 1.Q84 HB2 = 2.151(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.8621e-01 1.Q84 HB3 = 2.080(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.3032e-01 1.Q84 HG2 = 2.353(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.0272e-01 1.Q84 HG3 = 2.353(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.2802e-01 1.Q84 HE21 = 7.509(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.4999e-01 1.Q84 HE22 = 6.795(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.0910e-01 1.Q84 N = 116.891(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.0481e-01 1.Q84 NE2 = 112.916(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.4309e-01 1.P85 C = 175.272(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.2768e-01 1.P85 CA = 61.852(D), Expected = 63.33, Std = 1.5200, ChiSquare = 3.3087e-01 1.P85 CB = 32.851(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.9627e-01 1.P85 CG = 26.672(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.4776e-01 1.P85 HA = 5.212(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.3870e-02 1.P85 HB2 = 2.231(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.6616e-01 1.P85 HB3 = 2.231(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.2109e-01 1.P85 HG2 = 1.968(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.0244e-01 1.P85 HG3 = 1.968(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.3674e-01 1.F86 C = 173.385(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.0649e-01 1.F86 CA = 55.729(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.6030e-01 1.F86 CB = 43.386(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.0419e-01 1.F86 CD1 = 132.328(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.2615e-01 1.F86 CD2 = 132.328(D), Expected = 131.63, Std = 1.1200, ChiSquare = 5.3314e-01 1.F86 H = 8.452(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.9833e-01 1.F86 HA = 5.306(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.3564e-01 1.F86 HB2 = 3.225(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.4312e-01 1.F86 HB3 = 3.027(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.0839e-01 1.F86 HD1 = 7.116(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.5665e-01 1.F86 HD2 = 7.116(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.5665e-01 1.F86 N = 115.237(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.1235e-01 1.E87 C = 174.396(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0454e-01 1.E87 CA = 55.729(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.4651e-01 1.E87 CB = 32.828(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0134e-01 1.E87 CG = 37.438(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.6444e-01 1.E87 H = 9.107(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.8786e-01 1.E87 HA = 5.060(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.8199e-02 1.E87 HB2 = 1.926(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.5443e-01 1.E87 HB3 = 1.926(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8081e-01 1.E87 HG2 = 1.974(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.5868e-01 1.E87 HG3 = 1.974(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.0964e-01 1.E87 N = 122.399(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1930e-01 1.V88 C = 174.699(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.2786e-01 1.V88 CA = 59.452(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.8813e-01 1.V88 CB = 36.041(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.4354e-02 1.V88 CG1 = 22.772(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.4586e-01 1.V88 CG2 = 20.767(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.5198e-01 1.V88 H = 9.428(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.9412e-02 1.V88 HA = 5.278(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.0674e-02 1.V88 HB = 2.040(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5127e-01 1.V88 HG11 = 1.276(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.6275e-02 1.V88 HG12 = 1.276(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.6275e-02 1.V88 HG13 = 1.276(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.6275e-02 1.V88 HG21 = 0.813(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6297e-01 1.V88 HG22 = 0.813(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6297e-01 1.V88 HG23 = 0.813(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.6297e-01 1.V88 N = 126.978(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.9848e-01 1.L89 C = 176.166(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.7729e-01 1.L89 CA = 52.618(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5872e-01 1.L89 CB = 43.949(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.8331e-01 1.L89 CG = 26.554(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.3722e-01 1.L89 CD1 = 24.588(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.3384e-01 1.L89 CD2 = 22.903(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.9986e-01 1.L89 H = 9.103(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.7925e-01 1.L89 HA = 5.593(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7586e-03 1.L89 HB2 = 1.523(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9804e-01 1.L89 HB3 = 1.153(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.0799e-01 1.L89 HG = 1.574(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.4622e-01 1.L89 HD11 = 0.649(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L89 HD12 = 0.649(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L89 HD13 = 0.649(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L89 HD21 = 0.756(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2856e-01 1.L89 HD22 = 0.756(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2856e-01 1.L89 HD23 = 0.756(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2856e-01 1.L89 N = 124.449(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.0679e-01 1.I90 C = 174.649(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.3163e-01 1.I90 CA = 59.452(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.2069e-01 1.I90 CB = 38.167(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.1871e-01 1.I90 CG1 = 26.905(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.3182e-01 1.I90 CG2 = 16.935(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.6175e-01 1.I90 CD1 = 10.721(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.0477e-01 1.I90 H = 9.272(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.4461e-01 1.I90 HA = 4.889(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.0549e-01 1.I90 HB = 1.778(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.9450e-01 1.I90 HG12 = 1.208(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.5715e-01 1.I90 HG13 = 0.767(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.0221e-01 1.I90 HG21 = 0.603(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.3623e-01 1.I90 HG22 = 0.603(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.3623e-01 1.I90 HG23 = 0.603(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.3623e-01 1.I90 HD11 = 0.289(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.7757e-01 1.I90 HD12 = 0.289(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.7757e-01 1.I90 HD13 = 0.289(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.7757e-01 1.I90 N = 122.851(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.4518e-01 1.I91 C = 175.862(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.9501e-01 1.I91 CA = 59.809(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.0157e-01 1.I91 CB = 41.295(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.8707e-01 1.I91 CG1 = 27.186(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.5511e-01 1.I91 CG2 = 17.425(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.3846e-01 1.I91 CD1 = 15.157(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.0107e-01 1.I91 H = 9.368(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0960e-01 1.I91 HA = 4.757(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.0284e-01 1.I91 HB = 1.907(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.6144e-01 1.I91 HG12 = 1.660(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.4211e-01 1.I91 HG13 = 1.660(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.5165e-01 1.I91 HG21 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I91 HG22 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I91 HG23 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I91 HD11 = 0.854(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4851e-01 1.I91 HD12 = 0.854(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4851e-01 1.I91 HD13 = 0.854(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4851e-01 1.I91 N = 127.856(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.3507e-01 1.A92 C = 175.104(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.1588e-01 1.A92 CA = 51.700(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6706e-01 1.A92 CB = 19.618(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3971e-01 1.A92 H = 9.122(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.2437e-01 1.A92 HA = 4.803(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.1717e-01 1.A92 HB1 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A92 HB2 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A92 HB3 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A92 N = 129.507(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6202e-02 1.S93 C = 177.295(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1989e-01 1.S93 CA = 55.678(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4168e-01 1.S93 CB = 65.981(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.4058e-01 1.S93 H = 9.154(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.3851e-01 1.S93 HA = 4.909(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.8350e-01 1.S93 HB2 = 4.368(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.0938e-02 1.S93 HB3 = 3.983(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.2230e-01 1.S93 N = 121.866(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.1253e-01 1.D94 C = 176.895(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7729e-01 1.D94 CA = 56.953(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.6495e-01 1.D94 CB = 40.071(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.1751e-01 1.D94 H = 9.150(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.4754e-01 1.D94 HA = 4.365(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.8198e-01 1.D94 HB2 = 2.658(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.1152e-01 1.D94 HB3 = 2.658(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.9430e-01 1.D94 N = 120.162(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.9940e-01 1.D95 C = 176.650(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.8640e-01 1.D95 CA = 53.230(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.7201e-01 1.D95 CB = 41.456(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.2217e-01 1.D95 H = 8.340(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5875e-01 1.D95 HA = 4.745(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.2812e-01 1.D95 HB2 = 2.694(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2034e-01 1.D95 HB3 = 2.573(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.5602e-01 1.D95 N = 115.477(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.8019e-01 1.G96 C = 170.300(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7573e-02 1.G96 CA = 45.030(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.1126e-01 1.G96 H = 7.117(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.2020e-02 1.G96 HA2 = 3.528(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.3225e-01 1.G96 HA3 = 3.528(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.1470e-01 1.G96 N = 111.575(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.2254e-01 1.F97 C = 175.184(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.0560e-01 1.F97 CA = 55.703(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.5502e-01 1.F97 CB = 41.334(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2018e-01 1.F97 CD1 = 130.801(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.0915e-01 1.F97 CD2 = 130.801(D), Expected = 131.63, Std = 1.1200, ChiSquare = 4.5919e-01 1.F97 H = 8.865(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.8306e-01 1.F97 HA = 5.508(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.2347e-01 1.F97 HB2 = 2.813(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.1327e-01 1.F97 HB3 = 2.687(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.4352e-01 1.F97 HD1 = 7.210(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.2848e-01 1.F97 HD2 = 7.210(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.2848e-01 1.F97 N = 116.568(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.5304e-01 1.K98 C = 174.919(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8951e-01 1.K98 CA = 55.117(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0474e-01 1.K98 CB = 33.746(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9121e-01 1.K98 CG = 26.343(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.9850e-01 1.K98 H = 9.462(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.4006e-02 1.K98 HA = 4.757(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.6837e-01 1.K98 HB2 = 1.808(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.1082e-01 1.K98 HB3 = 1.808(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.0116e-01 1.K98 HG2 = 1.411(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.7470e-01 1.K98 HG3 = 1.411(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.2754e-01 1.K98 N = 122.585(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.8389e-01 1.A99 C = 174.931(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.8724e-01 1.A99 CA = 50.016(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.1462e-01 1.A99 CB = 18.891(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.4815e-01 1.A99 H = 9.064(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.4987e-01 1.A99 HA = 5.382(D), Expected = 4.26, Std = 0.4400, ChiSquare = 1.0772e-02 1.A99 HB1 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A99 HB2 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A99 HB3 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A99 N = 125.247(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.6883e-01 1.V100 C = 174.666(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.1559e-01 1.V100 CA = 61.339(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.8735e-01 1.V100 CB = 33.241(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.7528e-01 1.V100 CG1 = 20.455(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.4664e-01 1.V100 CG2 = 19.164(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.7908e-01 1.V100 H = 9.548(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0434e-02 1.V100 HA = 4.370(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.5630e-01 1.V100 HB = 1.733(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.4019e-01 1.V100 HG11 = 0.396(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5072e-02 1.V100 HG12 = 0.396(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5072e-02 1.V100 HG13 = 0.396(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5072e-02 1.V100 HG21 = -0.068(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9352e-03 1.V100 HG22 = -0.068(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9352e-03 1.V100 HG23 = -0.068(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9352e-03 1.V100 N = 128.389(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.1033e-01 1.V101 C = 176.216(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.5376e-01 1.V101 CA = 60.829(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.6140e-01 1.V101 CB = 33.014(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7394e-01 1.V101 CG1 = 19.673(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.8154e-01 1.V101 CG2 = 20.866(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.0060e-01 1.V101 H = 8.088(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.6304e-01 1.V101 HA = 4.734(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.4828e-01 1.V101 HB = 1.733(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.4019e-01 1.V101 HG11 = 0.653(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.9602e-01 1.V101 HG12 = 0.653(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.9602e-01 1.V101 HG13 = 0.653(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.9602e-01 1.V101 HG21 = 0.441(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9979e-01 1.V101 HG22 = 0.441(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9979e-01 1.V101 HG23 = 0.441(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9979e-01 1.V101 N = 125.593(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.2667e-01 1.G102 C = 174.138(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.8664e-01 1.G102 CA = 47.581(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5928e-02 1.G102 H = 8.871(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0524e-01 1.G102 HA2 = 3.953(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.6335e-01 1.G102 HA3 = 3.787(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.6006e-01 1.G102 N = 118.219(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.7172e-02 1.D103 C = 174.038(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.7711e-01 1.D103 CA = 53.816(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.6680e-01 1.D103 CB = 41.511(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.9690e-01 1.D103 H = 9.003(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.3215e-01 1.D103 HA = 4.694(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.4518e-01 1.D103 HB2 = 2.955(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.6608e-01 1.D103 HB3 = 2.543(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.7605e-01 1.D103 N = 124.927(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.6785e-01 1.A104 C = 174.531(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.3192e-01 1.A104 CA = 50.731(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2373e-01 1.A104 CB = 21.913(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.1266e-01 1.A104 H = 7.745(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.4825e-01 1.A104 HA = 4.937(D), Expected = 4.26, Std = 0.4400, ChiSquare = 1.2389e-01 1.A104 HB1 = 1.456(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A104 HB2 = 1.456(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A104 HB3 = 1.456(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.8350e-01 1.A104 N = 120.189(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.9032e-01 1.Q105 C = 174.345(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.1360e-01 1.Q105 CA = 57.565(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.4196e-01 1.Q105 CB = 27.881(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.7200e-01 1.Q105 CG = 33.927(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.8041e-01 1.Q105 CD = 178.563(D), Expected = 179.69, Std = 1.2900, ChiSquare = 3.8231e-01 1.Q105 H = 9.195(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.8424e-02 1.Q105 HA = 4.140(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.6765e-01 1.Q105 HB2 = 2.226(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.8143e-01 1.Q105 HB3 = 2.226(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.6190e-01 1.Q105 HG2 = 2.352(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.0566e-01 1.Q105 HG3 = 2.352(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.3071e-01 1.Q105 HE21 = 7.567(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.6743e-01 1.Q105 HE22 = 6.685(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.4644e-01 1.Q105 N = 122.718(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.3213e-01 1.Q105 NE2 = 110.287(D), Expected = 111.87, Std = 1.7200, ChiSquare = 3.5739e-01 1.Y106 C = 173.600(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.6572e-01 1.Y106 CA = 59.401(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.1259e-01 1.Y106 CB = 41.379(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.4047e-01 1.Y106 CD1 = 132.848(D), Expected = 132.77, Std = 1.1700, ChiSquare = 9.4685e-01 1.Y106 CD2 = 132.779(D), Expected = 132.73, Std = 1.3000, ChiSquare = 9.6993e-01 1.Y106 CE1 = 117.295(D), Expected = 117.93, Std = 1.1900, ChiSquare = 5.9361e-01 1.Y106 CE2 = 117.295(D), Expected = 117.90, Std = 1.1800, ChiSquare = 6.0815e-01 1.Y106 H = 9.366(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.5189e-01 1.Y106 HA = 4.830(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.2098e-01 1.Y106 HB2 = 3.269(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3191e-01 1.Y106 HB3 = 2.867(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.4481e-01 1.Y106 HD1 = 7.259(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.7279e-01 1.Y106 HD2 = 7.259(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.7279e-01 1.Y106 HE1 = 6.852(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.0870e-01 1.Y106 HE2 = 6.852(D), Expected = 6.71, Std = 0.2300, ChiSquare = 5.3698e-01 1.Y106 N = 129.640(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.9899e-02 1.H107 C = 171.767(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.7058e-02 1.H107 CA = 56.328(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.3376e-01 1.H107 CB = 36.025(D), Expected = 30.24, Std = 2.0700, ChiSquare = 5.1950e-03 1.H107 CD2 = 115.436(D), Expected = 120.49, Std = 3.4200, ChiSquare = 1.3947e-01 1.H107 H = 7.906(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.2330e-01 1.H107 HA = 4.603(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.8701e-01 1.H107 HB2 = 2.621(D), Expected = 3.10, Std = 0.3600, ChiSquare = 1.8334e-01 1.H107 HB3 = 2.273(D), Expected = 3.04, Std = 0.3800, ChiSquare = 4.3547e-02 1.H107 HD2 = 4.970(S), Expected = 7.00, Std = 0.4300, ChiSquare = 2.3477e-06 1.H107 N = 114.476(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.9240e-01 1.H108 C = 172.019(D), Expected = 175.25, Std = 1.9700, ChiSquare = 1.0098e-01 1.H108 CA = 54.454(D), Expected = 56.52, Std = 2.3100, ChiSquare = 3.7112e-01 1.H108 CB = 31.634(D), Expected = 30.24, Std = 2.0700, ChiSquare = 5.0067e-01 1.H108 CD2 = 118.829(D), Expected = 120.49, Std = 3.4200, ChiSquare = 6.2720e-01 1.H108 H = 7.126(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.0137e-01 1.H108 HA = 5.045(D), Expected = 4.61, Std = 0.4300, ChiSquare = 3.1172e-01 1.H108 HB2 = 2.771(D), Expected = 3.10, Std = 0.3600, ChiSquare = 3.6078e-01 1.H108 HB3 = 2.630(D), Expected = 3.04, Std = 0.3800, ChiSquare = 2.8061e-01 1.H108 HD2 = 6.453(D), Expected = 7.00, Std = 0.4300, ChiSquare = 2.0334e-01 1.H108 N = 126.419(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.2520e-02 1.F109 C = 173.317(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.9061e-01 1.F109 CA = 54.505(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6421e-01 1.F109 CB = 41.914(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.5727e-01 1.F109 CD1 = 129.206(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.4234e-02 1.F109 CD2 = 129.206(D), Expected = 131.63, Std = 1.1200, ChiSquare = 3.0442e-02 1.F109 H = 8.766(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.7283e-01 1.F109 HA = 4.716(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.8007e-01 1.F109 HB2 = 3.213(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.6483e-01 1.F109 HB3 = 2.397(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.8270e-01 1.F109 HD1 = 6.955(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.3483e-01 1.F109 HD2 = 6.955(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.3483e-01 1.F109 N = 128.628(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.0411e-02 1.R110 C = 175.812(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.6831e-01 1.R110 CA = 56.596(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.3996e-01 1.R110 CB = 29.493(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.0953e-01 1.R110 CG = 27.748(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.5391e-01 1.R110 CD = 42.845(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.2038e-01 1.R110 H = 8.629(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.2367e-01 1.R110 HA = 3.976(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.8122e-01 1.R110 HB2 = 1.517(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.1196e-01 1.R110 HB3 = 1.517(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.8547e-01 1.R110 HG2 = 1.624(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.4148e-01 1.R110 HG3 = 1.624(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.7208e-01 1.R110 HD2 = 3.099(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.3027e-01 1.R110 HD3 = 3.099(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.9693e-01 1.R110 N = 129.241(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.1805e-02 1.H111 C = 177.211(D), Expected = 175.25, Std = 1.9700, ChiSquare = 3.1953e-01 1.H111 CA = 58.228(D), Expected = 56.52, Std = 2.3100, ChiSquare = 4.5967e-01 1.H111 CB = 31.206(D), Expected = 30.24, Std = 2.0700, ChiSquare = 6.4074e-01 1.H111 CD2 = 118.073(D), Expected = 120.49, Std = 3.4200, ChiSquare = 4.7974e-01 1.H111 H = 7.203(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.2726e-01 1.H111 HA = 4.606(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.9258e-01 1.H111 HB2 = 2.941(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.5873e-01 1.H111 HB3 = 2.726(D), Expected = 3.04, Std = 0.3800, ChiSquare = 4.0863e-01 1.H111 HD2 = 6.803(D), Expected = 7.00, Std = 0.4300, ChiSquare = 6.4685e-01 1.H111 N = 118.538(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.7335e-01 1.R112 C = 175.604(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.9133e-01 1.R112 CA = 56.902(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.5443e-01 1.R112 CB = 31.609(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1939e-01 1.R112 CG = 26.063(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.3916e-01 1.R112 CD = 43.126(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.6918e-01 1.R112 H = 9.711(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.5888e-02 1.R112 HA = 4.476(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.0201e-01 1.R112 HB2 = 1.760(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.1153e-01 1.R112 HB3 = 1.760(D), Expected = 1.76, Std = 0.2800, ChiSquare = 1.0000e+00 1.R112 HG2 = 1.571(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.9704e-01 1.R112 HG3 = 1.571(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.1487e-01 1.R112 HD2 = 3.308(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.3343e-01 1.R112 HD3 = 3.308(D), Expected = 3.10, Std = 0.2600, ChiSquare = 4.2371e-01 1.R112 N = 122.990(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.5177e-01 1.L113 C = 173.521(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.9770e-02 1.L113 CA = 52.567(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5176e-01 1.L113 CB = 42.450(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4064e-01 1.L113 CG = 28.450(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.2897e-01 1.L113 CD1 = 25.220(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.5317e-01 1.L113 H = 8.550(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.2250e-01 1.L113 HA = 4.749(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.6137e-01 1.L113 HB2 = 1.523(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9804e-01 1.L113 HB3 = 1.399(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.3679e-01 1.L113 HG = 1.742(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.8204e-01 1.L113 HD11 = 0.854(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1032e-01 1.L113 HD12 = 0.854(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1032e-01 1.L113 HD13 = 0.854(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1032e-01 1.L113 HD21 = 0.854(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6895e-01 1.L113 HD22 = 0.854(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6895e-01 1.L113 HD23 = 0.854(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6895e-01 1.L113 N = 121.973(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7689e-01 1.P114 C = 177.211(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.6014e-01 1.P114 CA = 62.787(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.2091e-01 1.P114 CB = 31.597(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3023e-01 1.P114 CG = 27.173(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.9780e-01 1.P114 HA = 4.212(D), Expected = 4.40, Std = 0.3300, ChiSquare = 5.6888e-01 1.P114 HB2 = 2.327(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.8037e-01 1.P114 HB3 = 1.742(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.7358e-01 1.P114 HG2 = 2.015(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.8394e-01 1.P114 HG3 = 2.015(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.2748e-01 1.L115 C = 178.728(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.8006e-01 1.L115 CA = 56.953(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.3143e-01 1.L115 CB = 41.380(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.2083e-01 1.L115 CG = 25.922(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.3539e-01 1.L115 CD1 = 24.728(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.9599e-01 1.L115 CD2 = 24.447(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.1535e-01 1.L115 H = 8.118(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.6320e-01 1.L115 HA = 3.759(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.3263e-01 1.L115 HB2 = 1.446(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.2956e-01 1.L115 HB3 = 1.088(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.3014e-01 1.L115 HG = 1.230(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.9617e-01 1.L115 HD11 = 0.620(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L115 HD12 = 0.620(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L115 HD13 = 0.620(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L115 HD21 = 0.531(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9258e-01 1.L115 HD22 = 0.531(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9258e-01 1.L115 HD23 = 0.531(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9258e-01 1.L115 N = 125.753(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.1818e-01 1.A116 C = 178.125(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.5656e-01 1.A116 CA = 53.791(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.4232e-01 1.A116 CB = 18.483(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.7336e-01 1.A116 H = 8.270(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0712e-01 1.A116 HA = 4.242(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.6737e-01 1.A116 HB1 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.A116 HB2 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.A116 HB3 = 1.397(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.5655e-01 1.A116 N = 117.340(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.6144e-02 1.R117 C = 176.992(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.7434e-01 1.R117 CA = 57.103(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8538e-01 1.R117 CB = 31.313(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.3765e-01 1.R117 CG = 28.315(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.5714e-01 1.R117 CD = 43.365(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.1580e-01 1.R117 H = 7.706(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.8135e-01 1.R117 HA = 4.146(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.3779e-01 1.R117 HB2 = 2.129(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.0928e-01 1.R117 HG2 = 1.844(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.1019e-01 1.R117 HD2 = 3.075(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.5127e-01 1.R117 HD3 = 3.075(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.2340e-01 1.R117 N = 113.723(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.4468e-02 1.V118 C = 176.048(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.2177e-01 1.V118 CA = 65.121(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5761e-01 1.V118 CB = 31.330(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.3414e-01 1.V118 CG1 = 23.311(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.8058e-01 1.V118 CG2 = 22.309(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.0131e-01 1.V118 H = 7.445(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.0724e-01 1.V118 HA = 3.558(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.7587e-01 1.V118 HB = 2.121(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.5948e-01 1.V118 HG11 = 0.994(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2819e-01 1.V118 HG12 = 0.994(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2819e-01 1.V118 HG13 = 0.994(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2819e-01 1.V118 HG21 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01 1.V118 HG22 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01 1.V118 HG23 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01 1.V118 N = 118.552(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.6865e-01 1.R119 C = 175.475(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.4509e-01 1.R119 CA = 54.454(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.1606e-01 1.R119 CB = 33.899(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.0449e-02 1.R119 CG = 25.878(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.6700e-01 1.R119 H = 9.040(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.8970e-01 1.R119 HA = 5.090(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.5908e-02 1.R119 HB2 = 1.962(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.2410e-01 1.R119 HB3 = 1.840(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.7510e-01 1.R119 HG2 = 1.609(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.8515e-01 1.R119 HG3 = 1.609(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.1193e-01 1.R119 N = 123.570(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.5162e-01 1.L120 C = 173.666(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.3193e-02 1.L120 CA = 55.117(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.1332e-01 1.L120 CB = 46.305(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.3587e-02 1.L120 CG = 26.721(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.5723e-01 1.L120 CD1 = 25.176(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7427e-01 1.L120 H = 8.083(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.2108e-01 1.L120 HA = 5.000(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.4795e-01 1.L120 HB2 = 1.640(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.2969e-01 1.L120 HB3 = 1.366(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.6881e-01 1.L120 HG = 1.454(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.6525e-01 1.L120 HD11 = 0.797(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.6670e-01 1.L120 HD12 = 0.797(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.6670e-01 1.L120 HD13 = 0.797(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.6670e-01 1.L120 HD21 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L120 HD22 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L120 HD23 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L120 N = 122.798(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0993e-01 1.V121 C = 173.317(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.2547e-01 1.V121 CA = 60.060(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.9552e-01 1.V121 CB = 33.727(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.7754e-01 1.V121 CG1 = 20.227(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.5306e-01 1.V121 CG2 = 20.227(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.0786e-01 1.V121 H = 8.809(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.3856e-01 1.V121 HA = 5.117(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.0998e-01 1.V121 HB = 1.930(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.7584e-01 1.V121 HG11 = 0.834(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.8773e-01 1.V121 HG12 = 0.834(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.8773e-01 1.V121 HG13 = 0.834(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.8773e-01 1.V121 HG21 = 0.834(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0335e-01 1.V121 HG22 = 0.834(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0335e-01 1.V121 HG23 = 0.834(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0335e-01 1.V121 N = 123.520(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.0012e-01 1.E122 C = 174.653(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.5557e-01 1.E122 CA = 54.202(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3573e-01 1.E122 CB = 33.977(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.1089e-02 1.E122 H = 9.311(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6370e-02 1.E122 HA = 5.544(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.5990e-03 1.E122 HB2 = 2.071(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.0812e-01 1.E122 HB3 = 2.071(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.2471e-01 1.E122 HG2 = 2.208(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.6781e-01 1.E122 HG3 = 2.208(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.4860e-01 1.E122 N = 128.181(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.0902e-02 1.V123 C = 174.763(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.5195e-01 1.V123 H = 9.154(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.9721e-01 1.V123 HA = 5.106(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.1426e-01 1.V123 HB = 2.024(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.9064e-01 1.V123 HG11 = 0.964(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.0628e-01 1.V123 HG12 = 0.964(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.0628e-01 1.V123 HG13 = 0.964(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.0628e-01 1.V123 HG21 = 0.964(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5807e-01 1.V123 HG22 = 0.964(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5807e-01 1.V123 HG23 = 0.964(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.5807e-01 1.V123 N = 126.419(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.4492e-01 1.G124 C = 170.856(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.0889e-01 1.G124 CA = 44.478(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.1521e-01 1.G124 H = 8.024(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3781e-01 1.G124 HA2 = 4.491(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.5910e-01 1.G124 HA3 = 3.651(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.0096e-01 1.G124 N = 112.239(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.0680e-01 1.G125 C = 174.345(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.0053e-01 1.G125 CA = 44.446(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.9991e-01 1.G125 H = 8.448(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.5595e-01 1.G125 HA2 = 4.283(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.9758e-01 1.G125 HA3 = 3.842(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.7544e-01 1.G125 N = 105.639(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9760e-01 1.D126 C = 170.806(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3907e-03 1.D126 CA = 52.591(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.0114e-01 1.D126 CB = 39.635(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4218e-01 1.D126 H = 8.897(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.1151e-01 1.D126 HA = 4.670(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.0259e-01 1.D126 HB2 = 2.813(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.2057e-01 1.D126 HB3 = 2.583(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.8332e-01 1.D126 N = 123.801(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.1432e-01 1.V127 C = 171.446(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8032e-02 1.V127 CA = 59.472(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.9131e-01 1.V127 CB = 33.455(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.8546e-01 1.V127 CG1 = 17.526(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.5602e-03 1.V127 CG2 = 21.033(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.8431e-01 1.V127 H = 7.474(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.2326e-01 1.V127 HA = 4.024(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.7472e-01 1.V127 HB = 1.011(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.4608e-03 1.V127 HG11 = 0.224(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.9766e-02 1.V127 HG12 = 0.224(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.9766e-02 1.V127 HG13 = 0.224(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.9766e-02 1.V127 HG21 = 0.106(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.3191e-02 1.V127 HG22 = 0.106(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.3191e-02 1.V127 HG23 = 0.106(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.3191e-02 1.V127 N = 117.112(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.7496e-01 1.Q128 C = 174.716(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.1368e-01 1.Q128 CA = 53.842(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0239e-01 1.Q128 CB = 29.309(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.4787e-01 1.Q128 CG = 33.358(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.1723e-01 1.Q128 CD = 179.351(D), Expected = 179.69, Std = 1.2900, ChiSquare = 7.9271e-01 1.Q128 H = 8.105(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.4546e-01 1.Q128 HA = 4.592(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.6428e-01 1.Q128 HB2 = 1.980(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.7948e-01 1.Q128 HB3 = 1.819(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.7285e-01 1.Q128 HG2 = 2.121(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.6110e-01 1.Q128 HG3 = 2.121(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.6006e-01 1.Q128 N = 127.058(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.6469e-02 1.L129 C = 175.340(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.0466e-01 1.L129 CA = 54.454(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.8409e-01 1.L129 CB = 43.093(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7705e-01 1.L129 H = 8.932(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8014e-01 1.L129 HA = 4.157(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.2873e-01 1.L129 HB2 = 1.459(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.5696e-01 1.L129 HB3 = 1.163(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.2136e-01 1.L129 HD11 = 0.640(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9442e-01 1.L129 HD12 = 0.640(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9442e-01 1.L129 HD13 = 0.640(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9442e-01 1.L129 HD21 = 0.509(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L129 HD22 = 0.509(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L129 HD23 = 0.509(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L129 N = 126.996(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.8786e-01 1.D130 C = 175.976(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.0856e-01 1.D130 CA = 55.443(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.1068e-01 1.D130 CB = 42.309(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.7772e-01 1.D130 H = 8.943(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.7511e-01 1.D130 HA = 4.710(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0766e-01 1.D130 HB2 = 2.388(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.0163e-01 1.D130 HB3 = 2.270(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.6366e-01 1.D130 N = 124.800(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.8232e-01 1.S131 C = 172.289(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.7534e-01 1.S131 CA = 57.160(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.5108e-01 1.S131 CB = 64.189(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.9268e-01 1.S131 H = 7.645(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.8181e-01 1.S131 HA = 4.409(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.5912e-01 1.S131 HB2 = 3.885(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.8404e-01 1.S131 HB3 = 3.556(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.7620e-01 1.S131 N = 107.211(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.9829e-03 1.V132 C = 174.581(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.8449e-01 1.V132 CA = 61.390(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.0052e-01 1.V132 CB = 33.747(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.6993e-01 1.V132 H = 8.277(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.8452e-01 1.V132 HA = 4.534(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.5311e-01 1.V132 HB = 1.547(D), Expected = 1.98, Std = 0.3200, ChiSquare = 1.7602e-01 1.V132 HG11 = 0.614(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0610e-01 1.V132 HG12 = 0.614(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0610e-01 1.V132 HG13 = 0.614(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0610e-01 1.V132 HG21 = 0.519(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.1559e-01 1.V132 HG22 = 0.519(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.1559e-01 1.V132 HG23 = 0.519(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.1559e-01 1.V132 N = 122.562(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5412e-01 1.R133 C = 173.081(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.0103e-01 1.R133 CA = 52.567(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.8838e-02 1.R133 CB = 34.256(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1996e-02 1.R133 H = 8.619(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3439e-01 1.R133 HA = 4.574(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.5141e-01 1.R133 HB2 = 1.280(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.8907e-02 1.R133 HB3 = 1.280(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.6476e-02 1.R133 N = 126.019(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5613e-01 1.I134 C = 174.278(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.1293e-01 1.I134 CA = 60.064(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.6403e-01 1.I134 CB = 39.023(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.4574e-01 1.I134 CG1 = 28.380(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.9003e-01 1.I134 CG2 = 19.883(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.3604e-02 1.I134 CD1 = 14.230(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.3191e-01 1.I134 H = 8.004(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.8483e-01 1.I134 HA = 4.704(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.4942e-01 1.I134 HB = 1.594(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.2128e-01 1.I134 HG12 = 1.344(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.7288e-01 1.I134 HG21 = 0.889(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5940e-01 1.I134 HG22 = 0.889(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5940e-01 1.I134 HG23 = 0.889(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5940e-01 1.I134 HD11 = 0.754(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9859e-01 1.I134 HD12 = 0.754(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9859e-01 1.I134 HD13 = 0.754(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9859e-01 1.I134 N = 122.132(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7524e-01 1.F135 C = 180.552(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.9117e-03 1.F135 CA = 56.953(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.6101e-01 1.F135 CB = 42.343(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.6023e-01 1.F135 CD1 = 130.281(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.7096e-01 1.F135 CD2 = 130.281(D), Expected = 131.63, Std = 1.1200, ChiSquare = 2.2841e-01 1.F135 H = 9.411(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.4437e-01 1.F135 HA = 4.855(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.9304e-01 1.F135 HB2 = 3.132(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.2127e-01 1.F135 HB3 = 2.647(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.7926e-01 1.F135 HD1 = 6.968(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.6664e-01 1.F135 HD2 = 6.968(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.6664e-01 1.F135 N = 131.716(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0343e-03