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.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.G10 1.G10 C Shift Assignments>> CA :: 58.544(D) CB :: 63.908(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.379(D) HA :: 4.630(D) HB3 :: 3.885(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 :: 110.528(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 HN Overlap>> 1.T82 1.T82 C Shift Assignments>> C :: 175.885(D) CA :: 62.323(D) CB :: 70.082(D) CG2 :: 21.992(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 :: 7.856(D) HA :: 4.750(D) HB :: 4.395(D) HG21 :: 1.243(D) HG22 :: 1.243(D) HG23 :: 1.243(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.854(D) Ave N Shift Values>> N :: 115.42(4.75) 1.H4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.41 W 0.36 C 0.22 C Shift Assignments>> CA :: 54.565(D) CB :: 30.418(D) CD2 :: 120.289(D) CE1 :: 138.559(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.042(D) HA :: 4.846(D) HB2 :: 3.040(D) HB3 :: 2.932(D) HD2 :: 6.987(D) HE1 :: 7.625(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 :: 124.906(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.412(D) CA :: 63.266(D) CB :: 32.129(D) CG :: 27.391(D) CD :: 50.679(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 :: 4.389(D) HB2 :: 2.155(D) HB3 :: 1.685(D) HG2 :: 2.011(D) HG3 :: 1.925(D) HD2 :: 3.417(D) HD3 :: 3.701(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.V6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 175.657(D) CA :: 62.313(D) CB :: 33.074(D) CG1 :: 21.130(D) CG2 :: 20.710(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 :: 8.196(D) HA :: 4.035(D) HB :: 1.908(D) HG11 :: 0.763(D) HG12 :: 0.763(D) HG13 :: 0.763(D) HG21 :: 0.853(D) HG22 :: 0.853(D) HG23 :: 0.853(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 :: 119.912(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.39 F 0.37 C 0.22 C Shift Assignments>> C :: 174.957(D) CA :: 57.148(D) CB :: 39.838(D) CD1 :: 131.578(D) CE1 :: 129.654(D) CZ :: 131.264(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 :: 8.154(D) HA :: 4.674(D) HB2 :: 3.106(D) HB3 :: 2.921(D) HD1 :: 7.155(D) HE1 :: 7.218(D) HZ :: 6.902(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 :: 123.336(D) Ave N Shift Values>> N :: 120.45(4.18) 1.H8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.35 W 0.34 C 0.29 C Shift Assignments>> C :: 175.022(D) CA :: 56.342(D) CB :: 30.972(D) CD2 :: 120.057(D) CE1 :: 137.096(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 :: 8.238(D) HA :: 4.609(D) HB2 :: 3.008(D) HB3 :: 3.128(D) HD2 :: 6.972(D) HE1 :: 8.108(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 :: 122.658(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.5 C 0.39 A 0.09 C Shift Assignments>> C :: 176.410(D) CA :: 55.986(D) CB :: 32.609(D) CG :: 32.121(D) CE :: 16.970(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.301(D) HA :: 4.471(D) HB2 :: 2.124(D) HB3 :: 1.996(D) HG2 :: 2.554(D) HG3 :: 2.487(D) HE1 :: 2.082(D) HE2 :: 2.082(D) HE3 :: 2.082(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.186(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 HN Overlap>> 1.S2 1.S2 C Shift Assignments>> C :: 173.471(D) CA :: 45.373(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.466(D) HA2 :: 4.004(D) HA3 :: 3.921(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.525(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 E 0.37 I 0.09 K 0.04 M 0.01 C Shift Assignments>> C :: 176.081(D) CA :: 56.061(D) CB :: 29.200(D) CG :: 37.535(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 :: 8.028(D) HA :: 4.700(D) HB3 :: 1.883(D) HG2 :: 2.211(D) HG3 :: 2.113(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 :: 119.740(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.48 Y 0.37 C 0.13 C Shift Assignments>> C :: 174.339(D) CA :: 56.145(D) CB :: 41.952(D) CD1 :: 132.442(D) CE1 :: 131.292(D) CZ :: 128.900(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 :: 8.537(D) HA :: 4.750(D) HB2 :: 3.118(D) HB3 :: 2.715(D) HD1 :: 7.217(D) HE1 :: 7.254(D) HZ :: 6.900(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.338(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.536(D) CA :: 57.099(D) CB :: 64.712(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.534(D) HA :: 4.773(D) HB2 :: 3.788(D) HB3 :: 3.916(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 :: 115.531(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 175.421(D) CA :: 63.630(D) CB :: 32.353(D) CG1 :: 22.599(D) CG2 :: 23.378(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 :: 7.216(D) HA :: 4.047(D) HB :: 2.150(D) HG11 :: 1.003(D) HG12 :: 1.003(D) HG13 :: 1.003(D) HG21 :: 0.850(D) HG22 :: 0.850(D) HG23 :: 0.850(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 116.479(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.7 C 0.16 L 0.12 C Shift Assignments>> C :: 175.208(D) CA :: 54.507(D) CB :: 47.589(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.040(D) HA :: 4.700(D) HB2 :: 2.665(D) HB3 :: 3.106(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 :: 114.284(D) Ave N Shift Values>> N :: 120.17(4.64) 1.D16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 R 0.2 L 0.19 F 0.13 Y 0.09 C 0.06 D 0.06 I 0.01 C Shift Assignments>> C :: 175.417(D) CA :: 57.526(D) CB :: 42.500(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.811(D) HA :: 5.179(D) HB2 :: 2.760(D) HB3 :: 2.870(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.525(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.65 T 0.34 C Shift Assignments>> C :: 172.613(D) CA :: 57.253(D) CB :: 67.008(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.934(D) HA :: 5.162(D) HB2 :: 3.537(D) HB3 :: 3.675(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 :: 118.963(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 V 0.47 C Shift Assignments>> C :: 174.123(D) CA :: 60.888(D) CB :: 34.884(D) CG1 :: 20.246(D) CG2 :: 21.155(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 :: 8.661(D) HA :: 4.449(D) HB :: 1.833(D) HG11 :: 0.811(D) HG12 :: 0.811(D) HG13 :: 0.811(D) HG21 :: 0.722(D) HG22 :: 0.722(D) HG23 :: 0.722(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 :: 119.594(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.044(D) CA :: 57.542(D) CB :: 65.283(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.509(D) HA :: 5.404(D) HB2 :: 3.249(D) HB3 :: 3.121(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 :: 123.331(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.77 V 0.22 C Shift Assignments>> C :: 173.461(D) CA :: 59.829(D) CB :: 36.591(D) CG1 :: 21.606(D) CG2 :: 20.276(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 :: 8.739(D) HA :: 4.457(D) HB :: 2.026(D) HG11 :: 0.856(D) HG12 :: 0.856(D) HG13 :: 0.856(D) HG21 :: 0.830(D) HG22 :: 0.830(D) HG23 :: 0.830(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.143(D) Ave N Shift Values>> N :: 121.14(4.54) 1.W21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> W 0.54 C 0.45 C Shift Assignments>> C :: 176.970(D) CA :: 56.868(D) CB :: 29.762(D) CD1 :: 127.326(D) CE3 :: 119.230(D) CZ2 :: 114.443(D) CZ3 :: 121.480(D) CH2 :: 123.310(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 :: 8.437(D) HA :: 5.188(D) HB2 :: 3.007(D) HB3 :: 3.159(D) HD1 :: 7.299(D) HE1 :: 9.868(D) HE3 :: 7.220(D) HZ2 :: 6.432(D) HZ3 :: 6.119(D) HH2 :: 5.616(S) 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 :: 122.418(D) NE1 :: 129.155(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 176.433(D) CA :: 62.701(D) CB :: 34.184(D) CG1 :: 21.497(D) CG2 :: 22.173(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 :: 9.954(D) HA :: 4.471(D) HB :: 2.425(D) HG11 :: 1.111(D) HG12 :: 1.111(D) HG13 :: 1.111(D) HG21 :: 1.237(D) HG22 :: 1.237(D) HG23 :: 1.237(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 :: 126.159(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 HN Overlap>> 1.T106 1.T106 C Shift Assignments>> C :: 173.555(D) CA :: 45.201(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.107(D) HA2 :: 4.565(D) HA3 :: 3.280(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.860(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 N 0.33 L 0.13 C 0.05 F 0.05 Y 0.03 K 0.01 C Shift Assignments>> C :: 175.789(D) CA :: 52.125(D) CB :: 40.536(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 :: 8.120(D) HA :: 4.781(D) HB2 :: 2.998(D) HB3 :: 2.488(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 :: 120.535(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.75 K 0.24 C Shift Assignments>> C :: 176.690(D) CA :: 57.710(D) CB :: 33.700(D) CG :: 24.795(D) CD :: 28.754(D) CE :: 39.970(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 :: 8.537(D) HA :: 4.177(D) HB2 :: 1.780(D) HB3 :: 1.703(D) HG2 :: 1.266(D) HG3 :: 1.373(D) HD2 :: 1.663(D) HD3 :: 1.434(D) HE2 :: 2.450(D) HE3 :: 2.630(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.022(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 175.546(D) CA :: 62.212(D) CB :: 70.152(D) CG2 :: 21.600(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 :: 8.610(D) HA :: 4.659(D) HB :: 4.161(D) HG21 :: 1.126(D) HG22 :: 1.126(D) HG23 :: 1.126(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.162(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.79 C 0.2 C Shift Assignments>> C :: 172.459(D) CA :: 60.695(D) CB :: 71.768(D) CG2 :: 21.687(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 :: 7.877(D) HA :: 5.238(D) HB :: 4.025(D) HG21 :: 1.155(D) HG22 :: 1.155(D) HG23 :: 1.155(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.492(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 C 0.18 A 0.1 K 0.09 P 0.04 HN Overlap>> 1.K34 1.K34 C Shift Assignments>> C :: 174.513(D) CA :: 50.953(D) CB :: 23.805(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.777(D) HA :: 4.568(D) HB1 :: 1.109(D) HB2 :: 1.109(D) HB3 :: 1.109(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.266(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 174.251(D) CA :: 61.578(D) CB :: 70.355(D) CG2 :: 21.973(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 :: 8.858(D) HA :: 4.910(D) HB :: 3.725(D) HG21 :: 1.216(D) HG22 :: 1.216(D) HG23 :: 1.216(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.147(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 D 0.26 R 0.15 K 0.07 C 0.04 N 0.04 G 0.04 F 0.03 Y 0.02 HN Overlap>> 1.R114 1.R114 C Shift Assignments>> C :: 179.547(D) CA :: 52.691(D) CB :: 42.731(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 :: 9.358(D) HA :: 5.387(D) HB2 :: 3.340(D) HB3 :: 2.500(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 126.156(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 175.348(D) CA :: 63.682(D) CB :: 39.610(D) CG1 :: 29.031(D) CG2 :: 16.674(D) CD1 :: 14.450(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.713(D) HA :: 3.847(D) HB :: 1.353(D) HG12 :: 0.761(D) HG13 :: 0.794(D) HG21 :: 0.890(D) HG22 :: 0.890(D) HG23 :: 0.890(D) HD11 :: 0.152(D) HD12 :: 0.152(D) HD13 :: 0.152(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 :: 117.420(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 C 0.33 R 0.21 C Shift Assignments>> C :: 176.834(D) CA :: 55.684(D) CB :: 32.136(D) CG :: 25.646(D) CD :: 28.989(D) CE :: 42.255(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.872(D) HA :: 4.375(D) HB3 :: 2.007(D) HG2 :: 1.342(D) HG3 :: 1.456(D) HD3 :: 1.646(D) HE3 :: 2.942(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.152(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.826(D) CA :: 45.337(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.180(D) HA2 :: 3.471(D) HA3 :: 4.246(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.655(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.57 C 0.35 R 0.06 HN Overlap>> 1.A28 1.A28 C Shift Assignments>> C :: 175.384(D) CA :: 54.920(D) CB :: 33.527(D) CG :: 24.775(D) CD :: 29.087(D) CE :: 41.948(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 :: 8.679(D) HA :: 4.422(D) HB2 :: 1.936(D) HB3 :: 1.719(D) HG2 :: 1.351(D) HG3 :: 1.377(D) HD3 :: 1.661(D) HE2 :: 2.934(D) HE3 :: 2.820(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 :: 124.277(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 C 0.41 M 0.06 I 0.05 K 0.03 Q 0.01 C Shift Assignments>> C :: 176.544(D) CA :: 56.619(D) CB :: 30.120(D) CG :: 37.163(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 :: 8.466(D) HA :: 4.818(D) HB3 :: 1.928(D) HG2 :: 2.111(D) HG3 :: 2.207(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.297(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.86 V 0.11 A 0.01 C Shift Assignments>> C :: 174.264(D) CA :: 58.986(D) CB :: 35.753(D) CG1 :: 22.010(D) CG2 :: 18.608(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 :: 9.147(D) HA :: 4.830(D) HB :: 2.087(D) HG11 :: 0.779(D) HG12 :: 0.779(D) HG13 :: 0.779(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 :: 118.977(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 HN Overlap>> 1.W99 1.W99 C Shift Assignments>> C :: 174.323(D) CA :: 62.260(D) CB :: 69.805(D) CG2 :: 21.707(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 :: 8.403(D) HA :: 4.770(D) HB :: 4.142(D) HG21 :: 1.120(D) HG22 :: 1.120(D) HG23 :: 1.120(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.399(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.973(D) CA :: 62.156(D) CB :: 32.421(D) CG1 :: 22.040(D) CG2 :: 22.523(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 :: 8.326(D) HA :: 3.823(D) HB :: 1.818(D) HG11 :: 0.905(D) HG12 :: 0.905(D) HG13 :: 0.905(D) HG21 :: 0.491(D) HG22 :: 0.491(D) HG23 :: 0.491(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 :: 128.028(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.42 R 0.03 A 0.02 C Shift Assignments>> C :: 177.648(D) CA :: 55.035(D) CB :: 41.355(D) CG :: 28.721(D) CD1 :: 24.793(D) CD2 :: 23.399(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 :: 7.267(D) HA :: 4.256(D) HB2 :: 1.118(D) HB3 :: 1.586(D) HG :: 1.431(D) HD11 :: 0.714(D) HD12 :: 0.714(D) HD13 :: 0.714(D) HD21 :: 0.754(D) HD22 :: 0.754(D) HD23 :: 0.754(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 :: 127.407(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.61 M 0.27 C 0.05 L 0.02 I 0.01 V 0.01 C Shift Assignments>> C :: 178.154(D) CA :: 54.957(D) CB :: 19.414(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.512(D) HA :: 4.285(D) HB1 :: 1.449(D) HB2 :: 1.449(D) HB3 :: 1.449(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.579(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.67 M 0.21 E 0.1 C Shift Assignments>> C :: 174.092(D) CA :: 54.380(D) CB :: 33.778(D) CG :: 36.614(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.581(D) HA :: 4.874(D) HB2 :: 1.965(D) HB3 :: 1.709(D) HG3 :: 1.913(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 :: 113.348(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 C 0.49 C Shift Assignments>> C :: 173.123(D) CA :: 60.214(D) CB :: 33.800(D) CG1 :: 20.798(D) CG2 :: 21.850(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 :: 8.538(D) HA :: 3.923(D) HB :: 1.110(D) HG11 :: 0.430(D) HG12 :: 0.430(D) HG13 :: 0.430(D) HG21 :: 0.600(D) HG22 :: 0.600(D) HG23 :: 0.600(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 :: 119.278(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.26 L 0.07 C 0.06 F 0.04 Y 0.04 C Shift Assignments>> C :: 175.066(D) CA :: 51.986(D) CB :: 39.713(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 :: 7.978(D) HA :: 5.143(D) HB2 :: 2.780(D) HB3 :: 2.475(D) HD21 :: 7.242(D) HD22 :: 6.667(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 :: 123.340(D) ND2 :: 110.598(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 174.147(D) CA :: 60.104(D) CB :: 39.923(D) CG1 :: 27.039(D) CG2 :: 17.769(D) CD1 :: 13.255(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 :: 8.583(D) HA :: 4.344(D) HB :: 1.758(D) HG12 :: 0.932(D) HG13 :: 1.300(D) HG21 :: 0.858(D) HG22 :: 0.858(D) HG23 :: 0.858(D) HD11 :: 0.485(D) HD12 :: 0.485(D) HD13 :: 0.485(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.976(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.71 C 0.15 D 0.04 Y 0.02 F 0.02 M 0.02 C Shift Assignments>> C :: 174.758(D) CA :: 50.587(D) CB :: 37.450(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 :: 8.050(D) HA :: 4.720(D) HB2 :: 3.101(D) HB3 :: 2.895(D) HD21 :: 7.661(D) HD22 :: 7.010(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 :: 117.111(D) ND2 :: 112.353(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.29 C 0.18 Y 0.15 F 0.11 E 0.09 D 0.06 M 0.04 L 0.02 I 0.01 C Shift Assignments>> C :: 174.552(D) CA :: 54.945(D) CB :: 37.744(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 :: 8.513(D) HA :: 4.412(D) HB3 :: 3.066(D) HD21 :: 7.546(D) HD22 :: 6.886(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 :: 111.795(D) ND2 :: 113.188(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.361(D) CA :: 58.071(D) CB :: 65.059(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.875(D) HA :: 4.451(D) HB2 :: 3.920(D) HB3 :: 3.861(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 :: 116.234(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V48 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 :: 174.028(D) CA :: 60.936(D) CB :: 33.838(D) CG1 :: 20.878(D) CG2 :: 21.240(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 :: 8.278(D) HA :: 4.943(D) HB :: 1.794(D) HG11 :: 0.710(D) HG12 :: 0.710(D) HG13 :: 0.710(D) HG21 :: 0.759(D) HG22 :: 0.759(D) HG23 :: 0.759(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 :: 123.340(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 Y 0.32 C 0.14 C Shift Assignments>> C :: 176.620(D) CA :: 55.163(D) CB :: 41.394(D) CD1 :: 132.677(D) CE1 :: 130.761(D) CZ :: 129.168(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 :: 8.668(D) HA :: 4.921(D) HB2 :: 2.931(D) HB3 :: 3.183(D) HD1 :: 6.960(D) HE1 :: 6.838(D) HZ :: 7.592(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.675(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.39 K 0.17 G 0.02 C Shift Assignments>> C :: 172.636(D) CA :: 57.879(D) CB :: 31.308(D) CG :: 27.603(D) CD :: 42.840(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 :: 8.295(D) HA :: 4.319(D) HB3 :: 1.764(D) HG2 :: 1.486(D) HG3 :: 1.500(D) HD2 :: 3.173(D) HD3 :: 3.231(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 :: 122.254(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.Q51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.29 C 0.25 M 0.21 K 0.18 E 0.03 C Shift Assignments>> C :: 176.773(D) CA :: 55.824(D) CB :: 30.402(D) CG :: 33.302(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 :: 8.235(D) HA :: 4.478(D) HB3 :: 2.018(D) HG2 :: 2.208(D) HG3 :: 2.208(D) HE21 :: 8.518(D) HE22 :: 7.421(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 :: 119.335(D) NE2 :: 113.212(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.68 C 0.31 C Shift Assignments>> C :: 175.186(D) CA :: 56.884(D) CB :: 39.715(D) CD1 :: 132.924(D) CE1 :: 118.231(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 :: 9.007(D) HA :: 4.900(D) HB2 :: 3.269(D) HB3 :: 3.245(D) HD1 :: 7.027(D) HE1 :: 6.769(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 :: 126.466(D) Ave N Shift Values>> N :: 120.52(4.2) 1.F53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.5 F 0.27 C 0.22 C Shift Assignments>> C :: 172.996(D) CA :: 56.627(D) CB :: 40.245(D) CD1 :: 132.953(D) CE1 :: 129.437(D) CZ :: 131.215(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 :: 8.813(D) HA :: 5.292(D) HB2 :: 2.920(D) HB3 :: 3.119(D) HD1 :: 7.363(D) HE1 :: 7.117(D) HZ :: 6.944(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 :: 116.799(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 F 0.33 C 0.26 C Shift Assignments>> C :: 173.843(D) CA :: 56.733(D) CB :: 38.892(D) CD1 :: 131.552(D) CE1 :: 131.210(D) CZ :: 131.544(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 :: 9.060(D) HA :: 4.509(D) HB2 :: 2.719(D) HB3 :: 2.852(D) HD1 :: 6.165(D) HE1 :: 6.890(D) HZ :: 6.260(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 :: 127.511(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.8 M 0.11 E 0.07 C Shift Assignments>> C :: 174.838(D) CA :: 55.278(D) CB :: 33.707(D) CG :: 37.714(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 :: 8.497(D) HA :: 4.899(D) HB2 :: 1.962(D) HB3 :: 1.715(D) HG2 :: 2.332(D) HG3 :: 2.157(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 127.727(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 170.853(D) CA :: 61.177(D) CB :: 70.925(D) CG2 :: 21.970(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 :: 7.678(D) HA :: 4.928(D) HB :: 3.214(D) HG21 :: 0.819(D) HG22 :: 0.819(D) HG23 :: 0.819(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.838(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 K 0.21 A 0.1 G 0.08 R 0.02 C Shift Assignments>> C :: 176.399(D) CA :: 52.848(D) CB :: 36.598(D) CG :: 23.652(D) CD :: 29.149(D) CE :: 42.461(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 :: 8.194(D) HA :: 4.617(D) HB2 :: 1.623(D) HB3 :: 1.779(D) HG2 :: 1.168(D) HG3 :: 1.390(D) HD2 :: 1.650(D) HD3 :: 1.602(D) HE2 :: 2.973(D) HE3 :: 2.871(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.346(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.23 K 0.12 N 0.09 F 0.08 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 175.767(D) CA :: 54.066(D) CB :: 41.368(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.050(D) HA :: 4.650(D) HB2 :: 2.691(D) HB3 :: 2.611(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 :: 116.171(D) Ave N Shift Values>> N :: 120.17(4.64) 1.R59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 R 0.41 K 0.09 G 0.06 C Shift Assignments>> C :: 173.692(D) CA :: 58.143(D) CB :: 31.037(D) CG :: 27.779(D) CD :: 43.408(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 :: 8.309(D) HA :: 4.004(D) HB2 :: 1.480(D) HB3 :: 1.773(D) HG2 :: 1.501(D) HG3 :: 1.765(D) HD2 :: 3.151(D) HD3 :: 3.231(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 :: 122.977(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.A60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 M 0.11 C 0.02 L 0.01 HN Overlap>> 1.R103 1.R103 C Shift Assignments>> C :: 175.219(D) CA :: 53.201(D) CB :: 19.548(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.409(D) HA :: 4.746(D) HB1 :: 1.379(D) HB2 :: 1.379(D) HB3 :: 1.379(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.100(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.981(D) CB :: 63.619(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.905(D) HB3 :: 3.947(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) 1.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.72 C 0.11 D 0.07 F 0.02 Y 0.02 L 0.01 C Shift Assignments>> CA :: 50.676(D) CB :: 38.069(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 :: 7.876(D) HA :: 5.128(D) HB2 :: 2.754(D) HB3 :: 2.886(D) HD21 :: 6.852(D) HD22 :: 7.215(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 :: 112.295(D) ND2 :: 112.064(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 177.648(D) CA :: 64.759(D) CB :: 31.936(D) CG :: 27.930(D) CD :: 51.608(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 :: 4.236(D) HB2 :: 1.850(D) HB3 :: 2.386(D) HG2 :: 2.380(D) HG3 :: 2.301(D) HD2 :: 3.352(D) HD3 :: 3.909(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.V64 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 :: 176.767(D) CA :: 60.249(D) CB :: 34.042(D) CG1 :: 22.219(D) CG2 :: 19.708(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 :: 7.661(D) HA :: 4.424(D) HB :: 2.296(D) HG11 :: 0.907(D) HG12 :: 0.907(D) HG13 :: 0.907(D) HG21 :: 0.656(D) HG22 :: 0.656(D) HG23 :: 0.656(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 110.228(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.35 I 0.16 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 177.695(D) CA :: 59.371(D) CB :: 29.605(D) CG :: 36.378(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 :: 8.546(D) HA :: 4.068(D) HB3 :: 2.057(D) HG3 :: 2.307(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.861(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.993(D) CA :: 58.699(D) CB :: 63.888(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.722(D) HA :: 4.437(D) HB2 :: 4.161(D) HB3 :: 3.857(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 :: 109.598(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.348(D) CA :: 45.579(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.860(D) HA2 :: 3.921(D) HA3 :: 3.743(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.408(D) Ave N Shift Values>> N :: 109.67(3.87) 1.C68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 D 0.21 R 0.15 K 0.14 F 0.06 C 0.04 Y 0.04 N 0.02 G 0.01 C Shift Assignments>> C :: 174.131(D) CA :: 54.436(D) CB :: 42.458(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.490(D) HA :: 4.175(D) HB2 :: 2.672(D) HB3 :: 3.292(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 :: 119.417(D) Ave N Shift Values>> N :: 120.17(4.64) 1.R69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.43 K 0.06 G 0.06 C Shift Assignments>> C :: 174.885(D) CA :: 57.413(D) CB :: 31.844(D) CG :: 27.085(D) CD :: 43.386(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 :: 8.883(D) HA :: 3.827(D) HB2 :: 1.818(D) HB3 :: 1.450(D) HG2 :: 1.562(D) HG3 :: 1.400(D) HD2 :: 3.168(D) HD3 :: 2.902(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 :: 124.603(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.G70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.63 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.954(D) CA :: 44.738(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.195(D) HA2 :: 2.829(D) HA3 :: 3.168(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.794(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.78 I 0.13 A 0.06 M 0.01 C Shift Assignments>> C :: 177.286(D) CA :: 57.744(D) CB :: 36.863(D) CG1 :: 28.455(D) CG2 :: 18.590(D) CD1 :: 9.811(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 :: 6.417(D) HA :: 4.040(D) HB :: 1.775(D) HG12 :: 1.078(D) HG13 :: 1.415(D) HG21 :: 0.700(D) HG22 :: 0.700(D) HG23 :: 0.700(D) HD11 :: 0.353(D) HD12 :: 0.353(D) HD13 :: 0.353(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 :: 118.183(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.28 L 0.09 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> C :: 175.838(D) CA :: 53.182(D) CB :: 39.713(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.955(D) HA :: 4.927(D) HB3 :: 2.473(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 :: 123.964(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.862(D) CA :: 59.641(D) CB :: 63.625(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.317(D) HA :: 4.852(D) HB2 :: 3.929(D) HB3 :: 4.227(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 124.899(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.42 R 0.13 HN Overlap>> 1.T82 1.T82 C Shift Assignments>> C :: 177.471(D) CA :: 58.456(D) CB :: 31.936(D) CG :: 24.797(D) CD :: 29.131(D) CE :: 42.210(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.999(D) HA :: 4.014(D) HB2 :: 1.448(D) HB3 :: 1.718(D) HG2 :: 0.985(D) HG3 :: 1.221(D) HD2 :: 1.594(D) HD3 :: 1.448(D) HE2 :: 2.937(D) HE3 :: 2.861(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.846(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 H 0.32 W 0.3 C Shift Assignments>> C :: 174.601(D) CA :: 56.890(D) CB :: 32.627(D) CD2 :: 121.697(D) CE1 :: 138.207(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 :: 6.947(D) HA :: 4.523(D) HB2 :: 2.399(D) HB3 :: 2.489(D) HD2 :: 6.994(D) HE1 :: 7.822(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 :: 111.803(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.W76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.99 C Shift Assignments>> C :: 177.100(D) CA :: 56.121(D) CB :: 32.664(D) CD1 :: 123.828(D) CE3 :: 118.420(D) CZ2 :: 114.134(D) CZ3 :: 116.299(S) CH2 :: 120.975(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 :: 7.800(D) HA :: 5.298(D) HB2 :: 3.285(D) HB3 :: 2.707(D) HD1 :: 6.798(D) HE1 :: 10.432(D) HE3 :: 5.750(S) HZ2 :: 7.313(D) HZ3 :: 5.898(D) HH2 :: 7.591(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 :: 118.977(D) NE1 :: 128.324(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.N77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.34 D 0.33 L 0.12 F 0.06 C 0.06 Y 0.05 K 0.01 C Shift Assignments>> C :: 174.552(D) CA :: 52.703(D) CB :: 40.262(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 :: 9.290(D) HA :: 5.154(D) HB2 :: 2.904(D) HB3 :: 2.808(D) HD21 :: 7.516(D) HD22 :: 7.093(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.796(D) ND2 :: 114.357(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.77 S 0.22 C Shift Assignments>> C :: 172.033(D) CA :: 58.320(D) CB :: 67.571(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.771(D) HA :: 5.763(D) HB2 :: 4.007(D) HB3 :: 3.845(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 :: 113.973(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.66 C 0.33 C Shift Assignments>> C :: 172.493(D) CA :: 57.222(D) CB :: 40.011(D) CD1 :: 133.896(D) CE1 :: 117.498(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.319(D) HA :: 4.712(D) HB2 :: 2.875(D) HB3 :: 3.341(D) HD1 :: 6.834(D) HE1 :: 6.610(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 :: 114.283(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.34 R 0.28 D 0.12 G 0.07 C 0.04 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 174.468(D) CA :: 54.749(D) CB :: 43.524(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.159(D) HA :: 5.365(D) HB2 :: 3.303(D) HB3 :: 3.070(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 :: 119.506(D) Ave N Shift Values>> N :: 120.17(4.64) 1.T81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 171.902(D) CA :: 60.503(D) CB :: 71.318(D) CG2 :: 21.373(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.525(D) HA :: 4.773(D) HB :: 4.009(D) HG21 :: 0.997(D) HG22 :: 0.997(D) HG23 :: 0.997(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 :: 119.907(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.64 C 0.35 HN Overlap>> 1.T3 1.K74 1.T3 1.K74 C Shift Assignments>> C :: 175.896(D) CA :: 61.816(D) CB :: 70.602(D) CG2 :: 23.479(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 :: 7.918(D) HA :: 5.389(D) HB :: 4.153(D) HG21 :: 1.396(D) HG22 :: 1.396(D) HG23 :: 1.396(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.867(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 173.633(D) CA :: 60.166(D) CB :: 70.159(D) CG2 :: 22.176(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 :: 8.395(D) HA :: 4.642(D) HB :: 4.087(D) HG21 :: 0.982(D) HG22 :: 0.982(D) HG23 :: 0.982(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.194(D) Ave N Shift Values>> N :: 115.42(4.75) 1.H84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 H 0.25 W 0.16 Y 0.01 C Shift Assignments>> C :: 175.069(D) CA :: 55.826(D) CB :: 34.658(D) CD2 :: 120.327(D) CE1 :: 138.044(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 :: 7.616(D) HA :: 5.669(D) HB2 :: 2.792(D) HB3 :: 2.977(D) HD2 :: 5.961(D) HE1 :: 7.900(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 :: 116.791(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.63 C 0.31 A 0.04 C Shift Assignments>> C :: 171.936(D) CA :: 58.773(D) CB :: 70.342(D) CG2 :: 19.760(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 :: 8.777(D) HA :: 4.487(D) HB :: 4.063(D) HG1 :: 6.542(D) HG21 :: 1.233(D) HG22 :: 1.233(D) HG23 :: 1.233(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.317(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F86 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> F 0.42 Y 0.25 C 0.17 G 0.15 C Shift Assignments>> C :: 175.201(D) CA :: 56.300(D) CB :: 43.384(D) CD1 :: 131.546(D) CE1 :: 130.014(D) CZ :: 131.074(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 :: 7.669(D) HA :: 5.912(D) HB2 :: 2.909(D) HB3 :: 2.440(D) HD1 :: 6.012(S) HE1 :: 6.880(D) HZ :: 7.310(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.129(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.71 V 0.27 C Shift Assignments>> C :: 174.504(D) CA :: 59.853(D) CB :: 36.047(D) CG1 :: 22.593(D) CG2 :: 21.132(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 :: 9.317(D) HA :: 5.131(D) HB :: 2.515(D) HG11 :: 1.464(D) HG12 :: 1.464(D) HG13 :: 1.464(D) HG21 :: 1.274(D) HG22 :: 1.274(D) HG23 :: 1.274(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 :: 117.623(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.44 C 0.43 R 0.1 C Shift Assignments>> C :: 174.170(D) CA :: 56.900(D) CB :: 32.919(D) CG :: 23.632(D) CD :: 28.979(D) CE :: 41.905(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 :: 9.110(D) HA :: 4.280(D) HB3 :: 1.425(D) HG3 :: 1.395(D) HD3 :: 1.660(D) HE3 :: 2.938(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 :: 127.686(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.09 C 0.01 HN Overlap>> 1.A116 1.A116 C Shift Assignments>> C :: 177.281(D) CA :: 52.372(D) CB :: 19.236(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.310(D) HA :: 4.288(D) HB1 :: 1.257(D) HB2 :: 1.257(D) HB3 :: 1.257(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.160(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.34 L 0.3 C 0.27 R 0.06 C Shift Assignments>> C :: 177.111(D) CA :: 54.354(D) CB :: 41.495(D) CG :: 27.341(D) CD1 :: 26.736(D) CD2 :: 21.123(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 :: 8.211(D) HA :: 4.792(D) HB2 :: 1.683(D) HB3 :: 1.918(D) HG :: 1.075(D) HD11 :: 0.651(D) HD12 :: 0.651(D) HD13 :: 0.651(D) HD21 :: 0.066(D) HD22 :: 0.066(D) HD23 :: 0.066(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 :: 123.079(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.96 T 0.02 A 0.01 C Shift Assignments>> CA :: 59.399(D) CB :: 75.396(S) CG2 :: 21.754(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 :: 8.459(D) HA :: 5.403(D) HB :: 4.114(D) HG21 :: 1.013(D) HG22 :: 1.013(D) HG23 :: 1.013(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.T92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 172.258(D) CA :: 60.987(D) CB :: 70.643(D) CG2 :: 21.321(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.071(D) HA :: 4.938(D) HB :: 3.901(D) HG21 :: 1.049(D) HG22 :: 1.049(D) HG23 :: 1.049(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 :: 111.790(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.25 K 0.11 N 0.1 F 0.05 C 0.04 R 0.03 Y 0.03 C Shift Assignments>> C :: 176.260(D) CA :: 53.069(D) CB :: 41.716(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.658(D) HA :: 5.017(D) HB3 :: 2.510(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.210(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.3 I 0.21 K 0.07 Q 0.03 C Shift Assignments>> C :: 175.926(D) CA :: 58.721(D) CB :: 28.221(D) CG :: 36.347(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 :: 8.997(D) HA :: 3.986(D) HB3 :: 2.154(D) HG2 :: 2.222(D) HG3 :: 2.323(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 :: 119.292(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 C 0.44 R 0.08 C Shift Assignments>> C :: 176.814(D) CA :: 57.578(D) CB :: 33.468(D) CG :: 24.783(D) CD :: 28.991(D) CE :: 42.035(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 :: 8.468(D) HA :: 4.268(D) HB2 :: 1.718(D) HB3 :: 1.911(D) HG3 :: 1.356(D) HD3 :: 1.667(D) HE2 :: 2.940(D) HE3 :: 2.864(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.081(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.34 Q 0.27 C 0.26 K 0.09 E 0.03 C Shift Assignments>> C :: 175.045(D) CA :: 55.211(D) CB :: 31.005(D) CG :: 33.315(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 :: 8.633(D) HA :: 4.609(D) HB2 :: 2.064(D) HB3 :: 2.014(D) HG3 :: 2.268(D) HE21 :: 7.558(D) HE22 :: 6.850(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.660(D) NE2 :: 112.169(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.9 M 0.07 C 0.01 C Shift Assignments>> C :: 177.134(D) CA :: 51.268(D) CB :: 18.723(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.751(D) HA :: 4.574(D) HB1 :: 1.259(D) HB2 :: 1.259(D) HB3 :: 1.259(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.225(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.6 L 0.28 C 0.09 C Shift Assignments>> C :: 177.198(D) CA :: 51.548(D) CB :: 22.091(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.053(D) HA :: 5.199(D) HB1 :: 1.269(D) HB2 :: 1.269(D) HB3 :: 1.269(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.339(D) Ave N Shift Values>> N :: 123.23(3.54) 1.W99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.86 W 0.13 HN Overlap>> 1.T37 1.T37 C Shift Assignments>> C :: 176.862(D) CA :: 57.729(D) CB :: 30.654(D) CD1 :: 127.555(D) CE3 :: 124.700(D) CZ2 :: 113.945(D) CZ3 :: 124.721(D) CH2 :: 120.950(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 :: 8.301(D) HA :: 4.673(D) HB2 :: 3.054(D) HB3 :: 2.965(D) HD1 :: 7.109(D) HE1 :: 10.140(D) HE3 :: 7.200(D) HZ2 :: 7.144(D) HZ3 :: 6.794(D) HH2 :: 7.564(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 :: 117.414(D) NE1 :: 129.602(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.46 C 0.4 K 0.1 G 0.02 C Shift Assignments>> C :: 175.528(D) CA :: 56.884(D) CB :: 30.726(D) CG :: 27.090(D) CD :: 42.828(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 :: 7.806(D) HA :: 4.090(D) HB2 :: 1.743(D) HB3 :: 1.556(D) HG2 :: 1.498(D) HG3 :: 1.410(D) HD2 :: 2.880(D) HD3 :: 2.748(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 :: 124.895(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.F101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.45 Y 0.37 C 0.17 C Shift Assignments>> C :: 175.719(D) CA :: 59.780(D) CB :: 40.527(D) CD1 :: 131.732(D) CE1 :: 131.445(D) CZ :: 130.117(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 :: 9.245(D) HA :: 4.919(D) HB2 :: 2.815(D) HB3 :: 2.886(D) HD1 :: 7.214(D) HE1 :: 7.308(D) HZ :: 7.163(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.553(D) Ave N Shift Values>> N :: 120.45(4.18) 1.I102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 I 0.37 A 0.01 C Shift Assignments>> C :: 174.660(D) CA :: 59.058(D) CB :: 41.631(D) CG1 :: 24.758(D) CG2 :: 17.832(D) CD1 :: 14.123(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 :: 9.416(D) HA :: 5.167(D) HB :: 1.597(D) HG12 :: 1.169(D) HG13 :: 1.374(D) HG21 :: 0.586(D) HG22 :: 0.586(D) HG23 :: 0.586(D) HD11 :: 0.094(D) HD12 :: 0.094(D) HD13 :: 0.094(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 :: 116.472(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.45 C 0.34 K 0.17 G 0.02 HN Overlap>> 1.A60 1.A60 C Shift Assignments>> C :: 174.341(D) CA :: 55.736(D) CB :: 31.681(D) CG :: 27.286(D) CD :: 42.800(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 :: 8.474(D) HA :: 4.554(D) HB2 :: 1.456(D) HB3 :: 1.744(D) HG2 :: 1.370(D) HG3 :: 1.566(D) HD2 :: 2.701(D) HD3 :: 2.753(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 :: 122.176(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.I104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 I 0.42 A 0.03 C Shift Assignments>> C :: 175.044(D) CA :: 58.071(D) CB :: 41.122(D) CG1 :: 26.763(D) CG2 :: 17.703(D) CD1 :: 11.887(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 :: 8.298(D) HA :: 4.546(D) HB :: 1.842(D) HG12 :: 1.333(D) HG13 :: 1.226(D) HG21 :: 0.859(D) HG22 :: 0.859(D) HG23 :: 0.859(D) HD11 :: 0.653(D) HD12 :: 0.653(D) HD13 :: 0.653(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 :: 122.791(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 D 0.19 K 0.18 F 0.15 Y 0.12 C 0.06 N 0.02 R 0.02 I 0.01 C Shift Assignments>> C :: 176.957(D) CA :: 56.129(D) CB :: 41.293(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 :: 8.886(D) HA :: 4.767(D) HB2 :: 2.435(D) HB3 :: 2.878(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 128.660(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.66 T 0.33 HN Overlap>> 1.G23 1.G23 C Shift Assignments>> C :: 173.147(D) CA :: 60.768(D) CB :: 73.953(D) CG2 :: 21.421(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.214(D) HA :: 5.109(D) HB :: 3.959(D) HG21 :: 0.978(D) HG22 :: 0.978(D) HG23 :: 0.978(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 :: 115.844(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.57 L 0.3 C 0.09 C Shift Assignments>> C :: 173.476(D) CA :: 51.909(D) CB :: 22.056(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.486(D) HA :: 4.007(D) HB1 :: 0.971(D) HB2 :: 0.971(D) HB3 :: 0.971(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.885(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.22 F 0.12 K 0.11 Y 0.09 N 0.07 C 0.06 R 0.01 C Shift Assignments>> C :: 173.463(D) CA :: 55.019(D) CB :: 41.084(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.448(D) HA :: 5.110(D) HB2 :: 2.870(D) HB3 :: 3.180(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 :: 119.610(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.71 V 0.28 C Shift Assignments>> C :: 172.894(D) CA :: 59.236(D) CB :: 35.228(D) CG1 :: 21.476(D) CG2 :: 19.515(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 :: 9.358(D) HA :: 4.496(D) HB :: 2.242(D) HG11 :: 0.717(D) HG12 :: 0.717(D) HG13 :: 0.717(D) HG21 :: 1.020(D) HG22 :: 1.020(D) HG23 :: 1.020(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 :: 120.845(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 K 0.22 R 0.13 D 0.13 F 0.11 Y 0.07 C 0.05 C Shift Assignments>> C :: 173.791(D) CA :: 56.258(D) CB :: 42.223(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.536(D) HA :: 4.930(D) HB2 :: 2.883(D) HB3 :: 2.973(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 :: 119.289(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 175.899(D) CA :: 61.467(D) CB :: 33.550(D) CG1 :: 20.871(D) CG2 :: 21.764(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 :: 8.994(D) HA :: 4.209(D) HB :: 1.116(D) HG11 :: 0.440(D) HG12 :: 0.440(D) HG13 :: 0.440(D) HG21 :: 0.713(D) HG22 :: 0.713(D) HG23 :: 0.713(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 :: 131.783(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L112 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.38 L 0.28 C 0.25 A 0.07 C Shift Assignments>> C :: 177.433(D) CA :: 53.353(D) CB :: 46.753(D) CG :: 26.469(D) CD1 :: 24.422(D) CD2 :: 23.393(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 :: 8.411(D) HA :: 5.191(D) HB2 :: 1.220(D) HB3 :: 1.343(D) HG :: 1.050(D) HD11 :: -0.409(S) HD12 :: -0.409(S) HD13 :: -0.409(S) HD21 :: 0.320(D) HD22 :: 0.320(D) HD23 :: 0.320(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 :: 121.655(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 175.695(D) CA :: 57.776(D) CB :: 65.801(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.607(D) HA :: 4.990(D) HB3 :: 3.921(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 :: 111.489(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 R 0.42 G 0.08 K 0.05 HN Overlap>> 1.D30 1.D30 C Shift Assignments>> CA :: 57.824(D) CB :: 31.569(D) CG :: 27.326(D) CD :: 43.600(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 :: 9.306(D) HA :: 4.118(D) HB3 :: 1.456(D) HG3 :: 1.087(D) HD2 :: 2.499(D) HD3 :: 2.450(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 :: 126.216(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.K115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 C 0.37 R 0.22 C Shift Assignments>> C :: 176.029(D) CA :: 56.844(D) CB :: 33.530(D) CG :: 25.870(D) CD :: 29.296(D) CE :: 42.200(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.680(D) HA :: 4.290(D) HB2 :: 1.330(D) HB3 :: 1.603(D) HG3 :: 1.231(D) HD2 :: 1.451(D) HD3 :: 1.590(D) HE3 :: 2.869(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 :: 122.407(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.89 M 0.07 C 0.01 HN Overlap>> 1.A89 1.A89 C Shift Assignments>> C :: 177.581(D) CA :: 52.238(D) CB :: 19.434(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.391(D) HA :: 4.385(D) HB1 :: 1.378(D) HB2 :: 1.378(D) HB3 :: 1.378(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.173(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 173.656(D) CA :: 61.762(D) CB :: 70.056(D) CG2 :: 21.700(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 :: 8.117(D) HA :: 4.295(D) HB :: 4.232(D) HG21 :: 1.171(D) HG22 :: 1.171(D) HG23 :: 1.171(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.276(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.43 G 0.07 K 0.04 C Shift Assignments>> C :: 180.755(D) CA :: 57.526(D) CB :: 31.582(D) CG :: 27.055(D) CD :: 43.537(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 :: 7.906(D) HA :: 4.175(D) HB2 :: 1.821(D) HB3 :: 1.715(D) HG3 :: 1.571(D) HD3 :: 3.175(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 :: 127.726(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) ########################################################################### Overall Results: #Consistent: 1 #Clerical: 112 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 117 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 118 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 502 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 751 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 123 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S2 CA = 58.544(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3224e-01 1.S2 CB = 63.908(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.4183e-01 1.S2 H = 8.379(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6674e-01 1.S2 HA = 4.630(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.0766e-01 1.S2 HB3 = 3.885(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.9686e-01 1.S2 N = 110.528(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.0224e-01 1.T3 C = 175.885(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.4475e-01 1.T3 CA = 62.323(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6828e-01 1.T3 CB = 70.082(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.2903e-01 1.T3 CG2 = 21.992(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.9048e-01 1.T3 H = 7.856(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.3568e-01 1.T3 HA = 4.750(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.4573e-01 1.T3 HB = 4.395(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.9535e-01 1.T3 HG21 = 1.243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.5428e-01 1.T3 HG22 = 1.243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.5428e-01 1.T3 HG23 = 1.243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.5428e-01 1.T3 N = 120.854(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.5262e-01 1.H4 CA = 54.565(D), Expected = 56.52, Std = 2.3100, ChiSquare = 3.9737e-01 1.H4 CB = 30.418(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.3147e-01 1.H4 CD2 = 120.289(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.5313e-01 1.H4 CE1 = 138.559(D), Expected = 137.71, Std = 2.1200, ChiSquare = 6.8881e-01 1.H4 H = 9.042(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.3823e-01 1.H4 HA = 4.846(D), Expected = 4.61, Std = 0.4300, ChiSquare = 5.8312e-01 1.H4 HB2 = 3.040(D), Expected = 3.10, Std = 0.3600, ChiSquare = 8.6763e-01 1.H4 HB3 = 2.932(D), Expected = 3.04, Std = 0.3800, ChiSquare = 7.7625e-01 1.H4 HD2 = 6.987(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.7588e-01 1.H4 HE1 = 7.625(D), Expected = 7.95, Std = 0.4800, ChiSquare = 4.9835e-01 1.H4 N = 124.906(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.9223e-01 1.P5 C = 176.412(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.2288e-01 1.P5 CA = 63.266(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.6641e-01 1.P5 CB = 32.129(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.1309e-01 1.P5 CG = 27.391(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.3933e-01 1.P5 CD = 50.679(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.1688e-01 1.P5 HA = 4.389(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.7341e-01 1.P5 HB2 = 2.155(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.3032e-01 1.P5 HB3 = 1.685(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.8157e-01 1.P5 HG2 = 2.011(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.9387e-01 1.P5 HG3 = 1.925(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.3961e-01 1.P5 HD2 = 3.417(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.0559e-01 1.P5 HD3 = 3.701(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.1550e-01 1.V6 C = 175.657(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.8446e-01 1.V6 CA = 62.313(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5065e-01 1.V6 CB = 33.074(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.4760e-01 1.V6 CG1 = 21.130(D), Expected = 21.49, Std = 1.3600, ChiSquare = 7.9124e-01 1.V6 CG2 = 20.710(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.2442e-01 1.V6 H = 8.196(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8842e-01 1.V6 HA = 4.035(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.8928e-01 1.V6 HB = 1.908(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.2198e-01 1.V6 HG11 = 0.763(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9664e-01 1.V6 HG12 = 0.763(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9664e-01 1.V6 HG13 = 0.763(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9664e-01 1.V6 HG21 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 HG22 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 HG23 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 N = 119.912(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.8679e-01 1.F7 C = 174.957(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.1602e-01 1.F7 CA = 57.148(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.1687e-01 1.F7 CB = 39.838(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.4202e-01 1.F7 CD1 = 131.578(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.9865e-01 1.F7 CE1 = 129.654(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.1662e-01 1.F7 CZ = 131.264(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.5090e-01 1.F7 H = 8.154(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.7479e-01 1.F7 HA = 4.674(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.3847e-01 1.F7 HB2 = 3.106(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.7451e-01 1.F7 HB3 = 2.921(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.8205e-01 1.F7 HD1 = 7.155(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.5926e-01 1.F7 HE1 = 7.218(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.5620e-01 1.F7 HZ = 6.902(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.1550e-01 1.F7 N = 123.336(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.8992e-01 1.H8 C = 175.022(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.0786e-01 1.H8 CA = 56.342(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.3858e-01 1.H8 CB = 30.972(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.2362e-01 1.H8 CD2 = 120.057(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.9925e-01 1.H8 CE1 = 137.096(D), Expected = 137.71, Std = 2.1200, ChiSquare = 7.7210e-01 1.H8 H = 8.238(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.9765e-01 1.H8 HA = 4.609(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.9814e-01 1.H8 HB2 = 3.008(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.9829e-01 1.H8 HB3 = 3.128(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.1687e-01 1.H8 HD2 = 6.972(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.4808e-01 1.H8 HE1 = 8.108(D), Expected = 7.95, Std = 0.4800, ChiSquare = 7.4203e-01 1.H8 N = 122.658(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.5809e-01 1.M9 C = 176.410(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.1237e-01 1.M9 CA = 55.986(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.5566e-01 1.M9 CB = 32.609(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.6494e-01 1.M9 CG = 32.121(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.2867e-01 1.M9 CE = 16.970(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.4953e-01 1.M9 H = 8.301(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.4552e-01 1.M9 HA = 4.471(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.9887e-01 1.M9 HB2 = 2.124(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.8219e-01 1.M9 HB3 = 1.996(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.8592e-01 1.M9 HG2 = 2.554(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.0183e-01 1.M9 HG3 = 2.487(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.9852e-01 1.M9 HE1 = 2.082(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7639e-01 1.M9 HE2 = 2.082(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7639e-01 1.M9 HE3 = 2.082(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7639e-01 1.M9 N = 121.186(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.5884e-01 1.G10 C = 173.471(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.3192e-01 1.G10 CA = 45.373(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8631e-01 1.G10 H = 8.466(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.3427e-01 1.G10 HA2 = 4.004(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2678e-01 1.G10 HA3 = 3.921(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.5474e-01 1.G10 N = 110.525(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2515e-01 1.E11 C = 176.081(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.8576e-01 1.E11 CA = 56.061(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.4691e-01 1.E11 CB = 29.200(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3769e-01 1.E11 CG = 37.535(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.3112e-01 1.E11 H = 8.028(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.0875e-01 1.E11 HA = 4.700(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.7240e-01 1.E11 HB3 = 1.883(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.4178e-01 1.E11 HG2 = 2.211(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.7875e-01 1.E11 HG3 = 2.113(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.3346e-01 1.E11 N = 119.740(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8928e-01 1.F12 C = 174.339(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.8698e-01 1.F12 CA = 56.145(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.5150e-01 1.F12 CB = 41.952(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.4786e-01 1.F12 CD1 = 132.442(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.6508e-01 1.F12 CE1 = 131.292(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.5438e-01 1.F12 CZ = 128.900(D), Expected = 129.21, Std = 1.4300, ChiSquare = 8.2838e-01 1.F12 H = 8.537(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.0581e-01 1.F12 HA = 4.750(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.3326e-01 1.F12 HB2 = 3.118(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.4979e-01 1.F12 HB3 = 2.715(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.9092e-01 1.F12 HD1 = 7.217(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.1254e-01 1.F12 HE1 = 7.254(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.7460e-01 1.F12 HZ = 6.900(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.1181e-01 1.F12 N = 118.338(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.1337e-01 1.S13 C = 174.536(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.6105e-01 1.S13 CA = 57.099(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.3357e-01 1.S13 CB = 64.712(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.3775e-01 1.S13 H = 8.534(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6683e-01 1.S13 HA = 4.773(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.6386e-01 1.S13 HB2 = 3.788(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.1287e-01 1.S13 HB3 = 3.916(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.0689e-01 1.S13 N = 115.531(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3150e-01 1.V14 C = 175.421(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.1658e-01 1.V14 CA = 63.630(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.9019e-01 1.V14 CB = 32.353(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.3319e-01 1.V14 CG1 = 22.599(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.1482e-01 1.V14 CG2 = 23.378(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.7456e-01 1.V14 H = 7.216(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0894e-01 1.V14 HA = 4.047(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.0526e-01 1.V14 HB = 2.150(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.9525e-01 1.V14 HG11 = 1.003(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0580e-01 1.V14 HG12 = 1.003(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0580e-01 1.V14 HG13 = 1.003(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0580e-01 1.V14 HG21 = 0.850(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01 1.V14 HG22 = 0.850(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01 1.V14 HG23 = 0.850(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01 1.V14 N = 116.479(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.0458e-01 1.C15 C = 175.208(D), Expected = 174.95, Std = 2.0700, ChiSquare = 9.0081e-01 1.C15 CA = 54.507(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.5469e-01 1.C15 CB = 47.589(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.1994e-02 1.C15 H = 7.040(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.3913e-02 1.C15 HA = 4.700(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.4202e-01 1.C15 HB2 = 2.665(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.0257e-01 1.C15 HB3 = 3.106(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.3867e-01 1.C15 N = 114.284(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.0461e-01 1.D16 C = 175.417(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.7431e-01 1.D16 CA = 57.526(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.6240e-01 1.D16 CB = 42.500(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.1731e-01 1.D16 H = 7.811(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.8960e-01 1.D16 HA = 5.179(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.5677e-02 1.D16 HB2 = 2.760(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.7773e-01 1.D16 HB3 = 2.870(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.5325e-01 1.D16 N = 125.525(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.0661e-01 1.S17 C = 172.613(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.4327e-01 1.S17 CA = 57.253(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.7851e-01 1.S17 CB = 67.008(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.0192e-02 1.S17 H = 8.934(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.6766e-01 1.S17 HA = 5.162(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.8194e-02 1.S17 HB2 = 3.537(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.7006e-01 1.S17 HB3 = 3.675(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.1689e-01 1.S17 N = 118.963(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.4593e-01 1.V18 C = 174.123(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.3076e-01 1.V18 CA = 60.888(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.7538e-01 1.V18 CB = 34.884(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.2884e-01 1.V18 CG1 = 20.246(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.6035e-01 1.V18 CG2 = 21.155(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.4634e-01 1.V18 H = 8.661(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.7976e-01 1.V18 HA = 4.449(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.5520e-01 1.V18 HB = 1.833(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.4596e-01 1.V18 HG11 = 0.811(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.4175e-01 1.V18 HG12 = 0.811(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.4175e-01 1.V18 HG13 = 0.811(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.4175e-01 1.V18 HG21 = 0.722(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.8057e-01 1.V18 HG22 = 0.722(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.8057e-01 1.V18 HG23 = 0.722(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.8057e-01 1.V18 N = 119.594(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.3346e-01 1.S19 C = 173.044(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.5952e-01 1.S19 CA = 57.542(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.6930e-01 1.S19 CB = 65.283(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.1633e-01 1.S19 H = 8.509(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9792e-01 1.S19 HA = 5.404(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.0888e-02 1.S19 HB2 = 3.249(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.1603e-02 1.S19 HB3 = 3.121(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.9339e-03 1.S19 N = 123.331(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.5164e-02 1.V20 C = 173.461(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5582e-01 1.V20 CA = 59.829(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5215e-01 1.V20 CB = 36.591(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.1007e-02 1.V20 CG1 = 21.606(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.3203e-01 1.V20 CG2 = 20.276(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.2819e-01 1.V20 H = 8.739(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0276e-01 1.V20 HA = 4.457(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.4527e-01 1.V20 HB = 2.026(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.8570e-01 1.V20 HG11 = 0.856(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2034e-01 1.V20 HG12 = 0.856(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2034e-01 1.V20 HG13 = 0.856(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2034e-01 1.V20 HG21 = 0.830(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1468e-01 1.V20 HG22 = 0.830(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1468e-01 1.V20 HG23 = 0.830(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1468e-01 1.V20 N = 121.143(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9947e-01 1.W21 C = 176.970(D), Expected = 176.12, Std = 2.0100, ChiSquare = 6.7238e-01 1.W21 CA = 56.868(D), Expected = 57.66, Std = 2.5800, ChiSquare = 7.5886e-01 1.W21 CB = 29.762(D), Expected = 30.01, Std = 2.0100, ChiSquare = 9.0180e-01 1.W21 CD1 = 127.326(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.5567e-01 1.W21 CE3 = 119.230(D), Expected = 120.43, Std = 1.7900, ChiSquare = 5.0261e-01 1.W21 CZ2 = 114.443(D), Expected = 114.26, Std = 1.1200, ChiSquare = 8.7021e-01 1.W21 CZ3 = 121.480(D), Expected = 121.35, Std = 1.5300, ChiSquare = 9.3229e-01 1.W21 CH2 = 123.310(D), Expected = 123.86, Std = 1.4200, ChiSquare = 6.9852e-01 1.W21 H = 8.437(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.5239e-01 1.W21 HA = 5.188(D), Expected = 4.68, Std = 0.5300, ChiSquare = 3.3782e-01 1.W21 HB2 = 3.007(D), Expected = 3.19, Std = 0.3500, ChiSquare = 6.0107e-01 1.W21 HB3 = 3.159(D), Expected = 3.12, Std = 0.3600, ChiSquare = 9.1373e-01 1.W21 HD1 = 7.299(D), Expected = 7.14, Std = 0.3600, ChiSquare = 6.5873e-01 1.W21 HE1 = 9.868(D), Expected = 10.08, Std = 0.6600, ChiSquare = 7.4805e-01 1.W21 HE3 = 7.220(D), Expected = 7.31, Std = 0.4100, ChiSquare = 8.2625e-01 1.W21 HZ2 = 6.432(D), Expected = 7.28, Std = 0.3300, ChiSquare = 1.0179e-02 1.W21 HZ3 = 6.119(D), Expected = 6.86, Std = 0.4000, ChiSquare = 6.3954e-02 1.W21 HH2 = 5.616(S), Expected = 6.98, Std = 0.3900, ChiSquare = 4.6975e-04 1.W21 N = 122.418(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.5986e-01 1.W21 NE1 = 129.155(D), Expected = 129.32, Std = 2.1100, ChiSquare = 9.3767e-01 1.V22 C = 176.433(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.6873e-01 1.V22 CA = 62.701(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4119e-01 1.V22 CB = 34.184(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.1663e-01 1.V22 CG1 = 21.497(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.9589e-01 1.V22 CG2 = 22.173(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.5838e-01 1.V22 H = 9.954(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.3007e-02 1.V22 HA = 4.471(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.2804e-01 1.V22 HB = 2.425(D), Expected = 1.98, Std = 0.3200, ChiSquare = 1.6434e-01 1.V22 HG11 = 1.111(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.7980e-01 1.V22 HG12 = 1.111(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.7980e-01 1.V22 HG13 = 1.111(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.7980e-01 1.V22 HG21 = 1.237(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.1859e-01 1.V22 HG22 = 1.237(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.1859e-01 1.V22 HG23 = 1.237(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.1859e-01 1.V22 N = 126.159(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.6894e-01 1.G23 C = 173.555(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6693e-01 1.G23 CA = 45.201(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1146e-01 1.G23 H = 9.107(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.3194e-01 1.G23 HA2 = 4.565(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.0781e-01 1.G23 HA3 = 3.280(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.3802e-02 1.G23 N = 115.860(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.0971e-01 1.D24 C = 175.789(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.2698e-01 1.D24 CA = 52.125(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.0639e-01 1.D24 CB = 40.536(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.3184e-01 1.D24 H = 8.120(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4322e-01 1.D24 HA = 4.781(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.5059e-01 1.D24 HB2 = 2.998(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.8497e-01 1.D24 HB3 = 2.488(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.3903e-01 1.D24 N = 120.535(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7623e-01 1.K25 C = 176.690(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8006e-01 1.K25 CA = 57.710(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2975e-01 1.K25 CB = 33.700(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.0919e-01 1.K25 CG = 24.795(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3300e-01 1.K25 CD = 28.754(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.4873e-01 1.K25 CE = 39.970(D), Expected = 41.89, Std = 0.8200, ChiSquare = 1.9208e-02 1.K25 H = 8.537(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.6304e-01 1.K25 HA = 4.177(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.3260e-01 1.K25 HB2 = 1.780(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.0000e+00 1.K25 HB3 = 1.703(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.9100e-01 1.K25 HG2 = 1.266(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.8916e-01 1.K25 HG3 = 1.373(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.3453e-01 1.K25 HD2 = 1.663(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.0963e-01 1.K25 HD3 = 1.434(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.5052e-01 1.K25 HE2 = 2.450(D), Expected = 2.92, Std = 0.1900, ChiSquare = 1.3373e-02 1.K25 HE3 = 2.630(D), Expected = 2.91, Std = 0.2000, ChiSquare = 1.6151e-01 1.K25 N = 123.022(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0092e-01 1.T26 C = 175.546(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.6760e-01 1.T26 CA = 62.212(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.9754e-01 1.T26 CB = 70.152(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.9572e-01 1.T26 CG2 = 21.600(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.6407e-01 1.T26 H = 8.610(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.5066e-01 1.T26 HA = 4.659(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.7845e-01 1.T26 HB = 4.161(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.7824e-01 1.T26 HG21 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T26 HG22 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T26 HG23 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T26 N = 116.162(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.7587e-01 1.T27 C = 172.459(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.3705e-01 1.T27 CA = 60.695(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.5599e-01 1.T27 CB = 71.768(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.1119e-01 1.T27 CG2 = 21.687(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.0177e-01 1.T27 H = 7.877(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.5822e-01 1.T27 HA = 5.238(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.0505e-01 1.T27 HB = 4.025(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.6038e-01 1.T27 HG21 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T27 HG22 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T27 HG23 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T27 N = 116.492(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.2145e-01 1.A28 C = 174.513(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2977e-01 1.A28 CA = 50.953(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6936e-01 1.A28 CB = 23.805(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7873e-03 1.A28 H = 8.777(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.3622e-01 1.A28 HA = 4.568(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.8393e-01 1.A28 HB1 = 1.109(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5397e-01 1.A28 HB2 = 1.109(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5397e-01 1.A28 HB3 = 1.109(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5397e-01 1.A28 N = 124.266(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6979e-01 1.T29 C = 174.251(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.6957e-01 1.T29 CA = 61.578(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.0423e-01 1.T29 CB = 70.355(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0140e-01 1.T29 CG2 = 21.973(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0314e-01 1.T29 H = 8.858(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.1887e-01 1.T29 HA = 4.910(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.4850e-01 1.T29 HB = 3.725(D), Expected = 4.17, Std = 0.3300, ChiSquare = 1.7750e-01 1.T29 HG21 = 1.216(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4107e-01 1.T29 HG22 = 1.216(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4107e-01 1.T29 HG23 = 1.216(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4107e-01 1.T29 N = 116.147(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.7836e-01 1.D30 C = 179.547(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.2132e-02 1.D30 CA = 52.691(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2476e-01 1.D30 CB = 42.731(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.5321e-01 1.D30 H = 9.358(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.0779e-02 1.D30 HA = 5.387(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.2752e-02 1.D30 HB2 = 3.340(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.7097e-02 1.D30 HB3 = 2.500(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.6771e-01 1.D30 N = 126.156(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.5375e-01 1.I31 C = 175.348(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.9374e-01 1.I31 CA = 63.682(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.3944e-01 1.I31 CB = 39.610(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.2757e-01 1.I31 CG1 = 29.031(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.3169e-01 1.I31 CG2 = 16.674(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.2908e-01 1.I31 CD1 = 14.450(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.4135e-01 1.I31 H = 7.713(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.0438e-01 1.I31 HA = 3.847(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.5208e-01 1.I31 HB = 1.353(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.4091e-01 1.I31 HG12 = 0.761(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.9446e-01 1.I31 HG13 = 0.794(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.3412e-01 1.I31 HG21 = 0.890(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5672e-01 1.I31 HG22 = 0.890(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5672e-01 1.I31 HG23 = 0.890(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.5672e-01 1.I31 HD11 = 0.152(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8654e-02 1.I31 HD12 = 0.152(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8654e-02 1.I31 HD13 = 0.152(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8654e-02 1.I31 N = 117.420(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.4521e-01 1.K32 C = 176.834(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.2273e-01 1.K32 CA = 55.684(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6498e-01 1.K32 CB = 32.136(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.1331e-01 1.K32 CG = 25.646(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.0348e-01 1.K32 CD = 28.989(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.7858e-01 1.K32 CE = 42.255(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.5623e-01 1.K32 H = 7.872(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.9611e-01 1.K32 HA = 4.375(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.1139e-01 1.K32 HB3 = 2.007(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.2272e-01 1.K32 HG2 = 1.342(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.1424e-01 1.K32 HG3 = 1.456(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.0501e-01 1.K32 HD3 = 1.646(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.3438e-01 1.K32 HE3 = 2.942(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.7288e-01 1.K32 N = 121.152(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.7842e-01 1.G33 C = 173.826(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.8133e-01 1.G33 CA = 45.337(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.9226e-01 1.G33 H = 8.180(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.1749e-01 1.G33 HA2 = 3.471(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.7745e-01 1.G33 HA3 = 4.246(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.4972e-01 1.G33 N = 108.655(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.9311e-01 1.K34 C = 175.384(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.3000e-01 1.K34 CA = 54.920(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5615e-01 1.K34 CB = 33.527(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.7884e-01 1.K34 CG = 24.775(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.1894e-01 1.K34 CD = 29.087(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.0639e-01 1.K34 CE = 41.948(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.4361e-01 1.K34 H = 8.679(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.1507e-01 1.K34 HA = 4.422(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.2975e-01 1.K34 HB2 = 1.936(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.3263e-01 1.K34 HB3 = 1.719(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.3801e-01 1.K34 HG2 = 1.351(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.4175e-01 1.K34 HG3 = 1.377(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.2318e-01 1.K34 HD3 = 1.661(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8157e-01 1.K34 HE2 = 2.934(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.4126e-01 1.K34 HE3 = 2.820(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.5271e-01 1.K34 N = 124.277(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.9202e-01 1.E35 C = 176.544(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.6723e-01 1.E35 CA = 56.619(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.3732e-01 1.E35 CB = 30.120(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4901e-01 1.E35 CG = 37.163(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.7622e-01 1.E35 H = 8.466(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.1770e-01 1.E35 HA = 4.818(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.6594e-01 1.E35 HB3 = 1.928(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8749e-01 1.E35 HG2 = 2.111(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.4896e-01 1.E35 HG3 = 2.207(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.4504e-01 1.E35 N = 124.297(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.9730e-01 1.V36 C = 174.264(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.7542e-01 1.V36 CA = 58.986(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.2051e-01 1.V36 CB = 35.753(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.1253e-02 1.V36 CG1 = 22.010(D), Expected = 21.49, Std = 1.3600, ChiSquare = 7.0220e-01 1.V36 CG2 = 18.608(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.9131e-02 1.V36 H = 9.147(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.0086e-01 1.V36 HA = 4.830(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.6983e-01 1.V36 HB = 2.087(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.3810e-01 1.V36 HG11 = 0.779(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4449e-01 1.V36 HG12 = 0.779(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4449e-01 1.V36 HG13 = 0.779(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4449e-01 1.V36 HG21 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V36 HG22 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V36 HG23 = 0.628(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3903e-01 1.V36 N = 118.977(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.3377e-01 1.T37 C = 174.323(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.0187e-01 1.T37 CA = 62.260(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8768e-01 1.T37 CB = 69.805(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.6330e-01 1.T37 CG2 = 21.707(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.8752e-01 1.T37 H = 8.403(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.9263e-01 1.T37 HA = 4.770(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.1839e-01 1.T37 HB = 4.142(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.3238e-01 1.T37 HG21 = 1.120(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3071e-01 1.T37 HG22 = 1.120(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3071e-01 1.T37 HG23 = 1.120(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3071e-01 1.T37 N = 117.399(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.7695e-01 1.V38 C = 174.973(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.3346e-01 1.V38 CA = 62.156(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.0703e-01 1.V38 CB = 32.421(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.6295e-01 1.V38 CG1 = 22.040(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.8591e-01 1.V38 CG2 = 22.523(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.1816e-01 1.V38 H = 8.326(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5715e-01 1.V38 HA = 3.823(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.2689e-01 1.V38 HB = 1.818(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.1268e-01 1.V38 HG11 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V38 HG12 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V38 HG13 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V38 HG21 = 0.491(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6978e-01 1.V38 HG22 = 0.491(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6978e-01 1.V38 HG23 = 0.491(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6978e-01 1.V38 N = 128.028(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.2922e-01 1.L39 C = 177.648(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.3964e-01 1.L39 CA = 55.035(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.8359e-01 1.L39 CB = 41.355(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.1147e-01 1.L39 CG = 28.721(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7640e-02 1.L39 CD1 = 24.793(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.6338e-01 1.L39 CD2 = 23.399(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.0176e-01 1.L39 H = 7.267(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.3846e-01 1.L39 HA = 4.256(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.9169e-01 1.L39 HB2 = 1.118(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.4788e-01 1.L39 HB3 = 1.586(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.5454e-01 1.L39 HG = 1.431(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.1080e-01 1.L39 HD11 = 0.714(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD12 = 0.714(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD13 = 0.714(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD21 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L39 HD22 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L39 HD23 = 0.754(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L39 N = 127.407(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.5494e-01 1.A40 C = 178.154(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.4589e-01 1.A40 CA = 54.957(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.5879e-01 1.A40 CB = 19.414(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.2528e-01 1.A40 H = 8.512(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.0306e-01 1.A40 HA = 4.285(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5469e-01 1.A40 HB1 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A40 HB2 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A40 HB3 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A40 N = 124.579(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0315e-01 1.E41 C = 174.092(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.5427e-01 1.E41 CA = 54.380(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5952e-01 1.E41 CB = 33.778(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.8474e-02 1.E41 CG = 36.614(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.7191e-01 1.E41 H = 7.581(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.0427e-01 1.E41 HA = 4.874(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.2802e-01 1.E41 HB2 = 1.965(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.9339e-01 1.E41 HB3 = 1.709(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.2181e-01 1.E41 HG3 = 1.913(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.2557e-01 1.E41 N = 113.348(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.5376e-02 1.V42 C = 173.123(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8878e-01 1.V42 CA = 60.214(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.2615e-01 1.V42 CB = 33.800(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.5000e-01 1.V42 CG1 = 20.798(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.1088e-01 1.V42 CG2 = 21.850(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.0528e-01 1.V42 H = 8.538(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1127e-01 1.V42 HA = 3.923(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.4527e-01 1.V42 HB = 1.110(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.5529e-03 1.V42 HG11 = 0.430(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.2394e-01 1.V42 HG12 = 0.430(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.2394e-01 1.V42 HG13 = 0.430(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.2394e-01 1.V42 HG21 = 0.600(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7505e-01 1.V42 HG22 = 0.600(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7505e-01 1.V42 HG23 = 0.600(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7505e-01 1.V42 N = 119.278(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8171e-01 1.N43 C = 175.066(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.0926e-01 1.N43 CA = 51.986(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.0847e-01 1.N43 CB = 39.713(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.4496e-01 1.N43 H = 7.978(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.6556e-01 1.N43 HA = 5.143(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.8888e-01 1.N43 HB2 = 2.780(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.2291e-01 1.N43 HB3 = 2.475(D), Expected = 2.75, Std = 0.3300, ChiSquare = 4.0466e-01 1.N43 HD21 = 7.242(D), Expected = 7.35, Std = 0.4800, ChiSquare = 8.2198e-01 1.N43 HD22 = 6.667(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.3439e-01 1.N43 N = 123.340(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.7383e-01 1.N43 ND2 = 110.598(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.3453e-01 1.I44 C = 174.147(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.7509e-01 1.I44 CA = 60.104(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.7416e-01 1.I44 CB = 39.923(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.2211e-01 1.I44 CG1 = 27.039(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.8959e-01 1.I44 CG2 = 17.769(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.6050e-01 1.I44 CD1 = 13.255(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.1654e-01 1.I44 H = 8.583(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5589e-01 1.I44 HA = 4.344(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.6963e-01 1.I44 HB = 1.758(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.3953e-01 1.I44 HG12 = 0.932(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.8430e-01 1.I44 HG13 = 1.300(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.8847e-01 1.I44 HG21 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I44 HG22 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I44 HG23 = 0.858(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4448e-01 1.I44 HD11 = 0.485(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0132e-01 1.I44 HD12 = 0.485(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0132e-01 1.I44 HD13 = 0.485(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0132e-01 1.I44 N = 123.976(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.5663e-01 1.N45 C = 174.758(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.7485e-01 1.N45 CA = 50.587(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.1624e-01 1.N45 CB = 37.450(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.6311e-01 1.N45 H = 8.050(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.4529e-01 1.N45 HA = 4.720(D), Expected = 4.67, Std = 0.3600, ChiSquare = 8.8954e-01 1.N45 HB2 = 3.101(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.4788e-01 1.N45 HB3 = 2.895(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.6038e-01 1.N45 HD21 = 7.661(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.1704e-01 1.N45 HD22 = 7.010(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.9077e-01 1.N45 N = 117.111(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.5173e-01 1.N45 ND2 = 112.353(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.5870e-01 1.N46 C = 174.552(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.8833e-01 1.N46 CA = 54.945(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.5486e-01 1.N46 CB = 37.744(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.7564e-01 1.N46 H = 8.513(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.8362e-01 1.N46 HA = 4.412(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.7358e-01 1.N46 HB3 = 3.066(D), Expected = 2.75, Std = 0.3300, ChiSquare = 3.3828e-01 1.N46 HD21 = 7.546(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.8303e-01 1.N46 HD22 = 6.886(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.0420e-01 1.N46 N = 111.795(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.6649e-02 1.N46 ND2 = 113.188(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.4429e-01 1.S47 C = 172.361(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.8906e-01 1.S47 CA = 58.071(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.5388e-01 1.S47 CB = 65.059(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.9495e-01 1.S47 H = 7.875(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.9244e-01 1.S47 HA = 4.451(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.4220e-01 1.S47 HB2 = 3.920(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.7288e-01 1.S47 HB3 = 3.861(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.6750e-01 1.S47 N = 116.234(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.8957e-01 1.V48 C = 174.028(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.0209e-01 1.V48 CA = 60.936(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.8688e-01 1.V48 CB = 33.838(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.3592e-01 1.V48 CG1 = 20.878(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.5271e-01 1.V48 CG2 = 21.240(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.8977e-01 1.V48 H = 8.278(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.8571e-01 1.V48 HA = 4.943(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.9419e-01 1.V48 HB = 1.794(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.6107e-01 1.V48 HG11 = 0.710(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4441e-01 1.V48 HG12 = 0.710(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4441e-01 1.V48 HG13 = 0.710(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4441e-01 1.V48 HG21 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V48 HG22 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V48 HG23 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V48 N = 123.340(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.2797e-01 1.F49 C = 176.620(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.4650e-01 1.F49 CA = 55.163(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.5637e-01 1.F49 CB = 41.394(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.0173e-01 1.F49 CD1 = 132.677(D), Expected = 131.58, Std = 1.1800, ChiSquare = 3.5255e-01 1.F49 CE1 = 130.761(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.6871e-01 1.F49 CZ = 129.168(D), Expected = 129.21, Std = 1.4300, ChiSquare = 9.7657e-01 1.F49 H = 8.668(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.6881e-01 1.F49 HA = 4.921(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.0968e-01 1.F49 HB2 = 2.931(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.5206e-01 1.F49 HB3 = 3.183(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.2706e-01 1.F49 HD1 = 6.960(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.4701e-01 1.F49 HE1 = 6.838(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.3501e-01 1.F49 HZ = 7.592(D), Expected = 7.00, Std = 0.4200, ChiSquare = 1.5868e-01 1.F49 N = 121.675(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.6947e-01 1.R50 C = 172.636(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.3011e-02 1.R50 CA = 57.879(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.3117e-01 1.R50 CB = 31.308(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.3971e-01 1.R50 CG = 27.603(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.4329e-01 1.R50 CD = 42.840(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1613e-01 1.R50 H = 8.295(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2816e-01 1.R50 HA = 4.319(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.6705e-01 1.R50 HB3 = 1.764(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.8860e-01 1.R50 HG2 = 1.486(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.5572e-01 1.R50 HG3 = 1.500(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.9030e-01 1.R50 HD2 = 3.173(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.2522e-01 1.R50 HD3 = 3.231(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.1437e-01 1.R50 N = 122.254(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9276e-01 1.Q51 C = 176.773(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.1232e-01 1.Q51 CA = 55.824(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.2739e-01 1.Q51 CB = 30.402(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.0545e-01 1.Q51 CG = 33.302(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.7989e-01 1.Q51 H = 8.235(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.7972e-01 1.Q51 HA = 4.478(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3641e-01 1.Q51 HB3 = 2.018(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.9430e-01 1.Q51 HG2 = 2.208(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.7828e-01 1.Q51 HG3 = 2.208(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.7736e-01 1.Q51 HE21 = 8.518(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.5114e-03 1.Q51 HE22 = 7.421(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.6210e-01 1.Q51 N = 119.335(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.7748e-01 1.Q51 NE2 = 113.212(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.3525e-01 1.Y52 C = 175.186(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.1436e-01 1.Y52 CA = 56.884(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.1960e-01 1.Y52 CB = 39.715(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.5490e-01 1.Y52 CD1 = 132.924(D), Expected = 132.77, Std = 1.1700, ChiSquare = 8.9528e-01 1.Y52 CE1 = 118.231(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.0031e-01 1.Y52 H = 9.007(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.4666e-01 1.Y52 HA = 4.900(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.2970e-01 1.Y52 HB2 = 3.269(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3191e-01 1.Y52 HB3 = 3.245(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.9906e-01 1.Y52 HD1 = 7.027(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.4644e-01 1.Y52 HE1 = 6.769(D), Expected = 6.70, Std = 0.2300, ChiSquare = 7.6418e-01 1.Y52 N = 126.466(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.5686e-01 1.F53 C = 172.996(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.2319e-01 1.F53 CA = 56.627(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.7182e-01 1.F53 CB = 40.245(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.0289e-01 1.F53 CD1 = 132.953(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.4460e-01 1.F53 CE1 = 129.437(D), Expected = 130.71, Std = 1.3000, ChiSquare = 3.2747e-01 1.F53 CZ = 131.215(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.6089e-01 1.F53 H = 8.813(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.2924e-01 1.F53 HA = 5.292(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.4548e-01 1.F53 HB2 = 2.920(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.2882e-01 1.F53 HB3 = 3.119(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.3657e-01 1.F53 HD1 = 7.363(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.2836e-01 1.F53 HE1 = 7.117(D), Expected = 7.08, Std = 0.3100, ChiSquare = 9.0499e-01 1.F53 HZ = 6.944(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.9393e-01 1.F53 N = 116.799(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.8242e-01 1.F54 C = 173.843(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.2809e-01 1.F54 CA = 56.733(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.0019e-01 1.F54 CB = 38.892(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.9933e-01 1.F54 CD1 = 131.552(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.8107e-01 1.F54 CE1 = 131.210(D), Expected = 130.71, Std = 1.3000, ChiSquare = 7.0052e-01 1.F54 CZ = 131.544(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.0264e-01 1.F54 H = 9.060(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.3094e-01 1.F54 HA = 4.509(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.3189e-01 1.F54 HB2 = 2.719(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.4758e-01 1.F54 HB3 = 2.852(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.4539e-01 1.F54 HD1 = 6.165(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.8881e-03 1.F54 HE1 = 6.890(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.3994e-01 1.F54 HZ = 6.260(D), Expected = 7.00, Std = 0.4200, ChiSquare = 7.8085e-02 1.F54 N = 127.511(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.1175e-02 1.E55 C = 174.838(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9739e-01 1.E55 CA = 55.278(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2855e-01 1.E55 CB = 33.707(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.1601e-02 1.E55 CG = 37.714(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.7769e-01 1.E55 H = 8.497(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.7714e-01 1.E55 HA = 4.899(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.1344e-01 1.E55 HB2 = 1.962(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8240e-01 1.E55 HB3 = 1.715(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.3183e-01 1.E55 HG2 = 2.332(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.6781e-01 1.E55 HG3 = 2.157(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.7249e-01 1.E55 N = 127.727(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.2573e-02 1.T56 C = 170.853(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.6181e-02 1.T56 CA = 61.177(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.8717e-01 1.T56 CB = 70.925(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.6348e-01 1.T56 CG2 = 21.970(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0515e-01 1.T56 H = 7.678(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.6470e-01 1.T56 HA = 4.928(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.2956e-01 1.T56 HB = 3.214(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.7679e-03 1.T56 HG21 = 0.819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.6282e-01 1.T56 HG22 = 0.819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.6282e-01 1.T56 HG23 = 0.819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.6282e-01 1.T56 N = 120.838(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.5402e-01 1.K57 C = 176.399(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.0409e-01 1.K57 CA = 52.848(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.2245e-02 1.K57 CB = 36.598(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.2409e-02 1.K57 CG = 23.652(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.7326e-01 1.K57 CD = 29.149(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.6108e-01 1.K57 CE = 42.461(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.8622e-01 1.K57 H = 8.194(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9468e-01 1.K57 HA = 4.617(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.3032e-01 1.K57 HB2 = 1.623(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.3000e-01 1.K57 HB3 = 1.779(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.8515e-01 1.K57 HG2 = 1.168(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.3720e-01 1.K57 HG3 = 1.390(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.8640e-01 1.K57 HD2 = 1.650(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.5573e-01 1.K57 HD3 = 1.602(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.9275e-01 1.K57 HE2 = 2.973(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.8029e-01 1.K57 HE3 = 2.871(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.4539e-01 1.K57 N = 118.346(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.7323e-01 1.C58 C = 175.767(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.9307e-01 1.C58 CA = 54.066(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.0356e-01 1.C58 CB = 41.368(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.3962e-01 1.C58 H = 8.050(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.1183e-01 1.C58 HA = 4.650(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.8549e-01 1.C58 HB2 = 2.691(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.4096e-01 1.C58 HB3 = 2.611(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.4417e-01 1.C58 N = 116.171(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.8877e-01 1.R59 C = 173.692(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.8060e-01 1.R59 CA = 58.143(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.5226e-01 1.R59 CB = 31.037(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.5389e-01 1.R59 CG = 27.779(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.3538e-01 1.R59 CD = 43.408(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.7808e-01 1.R59 H = 8.309(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.0994e-01 1.R59 HA = 4.004(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.1991e-01 1.R59 HB2 = 1.480(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.5091e-01 1.R59 HB3 = 1.773(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.6297e-01 1.R59 HG2 = 1.501(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.9829e-01 1.R59 HG3 = 1.765(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.3783e-01 1.R59 HD2 = 3.151(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.9723e-01 1.R59 HD3 = 3.231(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.1437e-01 1.R59 N = 122.977(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.5413e-01 1.A60 C = 175.219(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.3658e-01 1.A60 CA = 53.201(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.7542e-01 1.A60 CB = 19.548(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.6877e-01 1.A60 H = 8.409(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2759e-01 1.A60 HA = 4.746(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.6936e-01 1.A60 HB1 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A60 HB2 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A60 HB3 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A60 N = 122.100(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.4957e-01 1.S61 CA = 57.981(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.2109e-01 1.S61 CB = 63.619(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0266e-01 1.S61 HA = 3.905(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.5058e-01 1.S61 HB3 = 3.947(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.1940e-01 1.N62 CA = 50.676(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2766e-01 1.N62 CB = 38.069(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.1328e-01 1.N62 H = 7.876(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.6142e-01 1.N62 HA = 5.128(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.0329e-01 1.N62 HB2 = 2.754(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.5665e-01 1.N62 HB3 = 2.886(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.8025e-01 1.N62 HD21 = 6.852(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.9950e-01 1.N62 HD22 = 7.215(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.7835e-01 1.N62 N = 112.295(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9681e-02 1.N62 ND2 = 112.064(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.5837e-01 1.P63 C = 177.648(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.5204e-01 1.P63 CA = 64.759(D), Expected = 63.33, Std = 1.5200, ChiSquare = 3.4715e-01 1.P63 CB = 31.936(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.4190e-01 1.P63 CG = 27.930(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.8565e-01 1.P63 CD = 51.608(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.9325e-01 1.P63 HA = 4.236(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.1921e-01 1.P63 HB2 = 1.850(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.1109e-01 1.P63 HB3 = 2.386(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.8362e-01 1.P63 HG2 = 2.380(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.4661e-01 1.P63 HG3 = 2.301(D), Expected = 1.90, Std = 0.3300, ChiSquare = 2.2431e-01 1.P63 HD2 = 3.352(D), Expected = 3.65, Std = 0.3500, ChiSquare = 3.9453e-01 1.P63 HD3 = 3.909(D), Expected = 3.61, Std = 0.3900, ChiSquare = 4.4328e-01 1.V64 C = 176.767(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.4605e-01 1.V64 CA = 60.249(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.3329e-01 1.V64 CB = 34.042(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.6358e-01 1.V64 CG1 = 22.219(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.9194e-01 1.V64 CG2 = 19.708(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.1980e-01 1.V64 H = 7.661(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.4783e-01 1.V64 HA = 4.424(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.8662e-01 1.V64 HB = 2.296(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.2340e-01 1.V64 HG11 = 0.907(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6711e-01 1.V64 HG12 = 0.907(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6711e-01 1.V64 HG13 = 0.907(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6711e-01 1.V64 HG21 = 0.656(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0705e-01 1.V64 HG22 = 0.656(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0705e-01 1.V64 HG23 = 0.656(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0705e-01 1.V64 N = 110.228(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.6238e-02 1.E65 C = 177.695(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.7224e-01 1.E65 CA = 59.371(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2643e-01 1.E65 CB = 29.605(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.1385e-01 1.E65 CG = 36.378(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.2182e-01 1.E65 H = 8.546(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.1429e-01 1.E65 HA = 4.068(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.5711e-01 1.E65 HB3 = 2.057(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.7082e-01 1.E65 HG3 = 2.307(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.9556e-01 1.E65 N = 120.861(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.5623e-01 1.S66 C = 173.993(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.1546e-01 1.S66 CA = 58.699(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9191e-01 1.S66 CB = 63.888(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.5259e-01 1.S66 H = 7.722(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.4427e-01 1.S66 HA = 4.437(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.1439e-01 1.S66 HB2 = 4.161(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.6101e-01 1.S66 HB3 = 3.857(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.7932e-01 1.S66 N = 109.598(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.7657e-02 1.G67 C = 172.348(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.1819e-01 1.G67 CA = 45.579(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.6431e-01 1.G67 H = 7.860(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.6963e-01 1.G67 HA2 = 3.921(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.9464e-01 1.G67 HA3 = 3.743(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.7133e-01 1.G67 N = 112.408(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.7926e-01 1.C68 C = 174.131(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.9236e-01 1.C68 CA = 54.436(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.4590e-01 1.C68 CB = 42.458(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.7203e-02 1.C68 H = 8.490(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.8135e-01 1.C68 HA = 4.175(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.7788e-01 1.C68 HB2 = 2.672(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.1276e-01 1.C68 HB3 = 3.292(D), Expected = 2.89, Std = 0.4600, ChiSquare = 3.8217e-01 1.C68 N = 119.417(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.7108e-01 1.R69 C = 174.885(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.5251e-01 1.R69 CA = 57.413(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.8074e-01 1.R69 CB = 31.844(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.3188e-01 1.R69 CG = 27.085(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.1704e-01 1.R69 CD = 43.386(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.9732e-01 1.R69 H = 8.883(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.9184e-01 1.R69 HA = 3.827(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.0383e-01 1.R69 HB2 = 1.818(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.1740e-01 1.R69 HB3 = 1.450(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.6823e-01 1.R69 HG2 = 1.562(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.7636e-01 1.R69 HG3 = 1.400(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.2927e-01 1.R69 HD2 = 3.168(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.4148e-01 1.R69 HD3 = 2.902(D), Expected = 3.10, Std = 0.2600, ChiSquare = 4.4634e-01 1.R69 N = 124.603(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.0141e-01 1.G70 C = 172.954(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.2609e-01 1.G70 CA = 44.738(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.4787e-01 1.G70 H = 8.195(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.3547e-01 1.G70 HA2 = 2.829(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.0439e-03 1.G70 HA3 = 3.168(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.7886e-02 1.G70 N = 106.794(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.5739e-01 1.I71 C = 177.286(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5451e-01 1.I71 CA = 57.744(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4915e-01 1.I71 CB = 36.863(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8171e-01 1.I71 CG1 = 28.455(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.5744e-01 1.I71 CG2 = 18.590(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.3574e-01 1.I71 CD1 = 9.811(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.0230e-02 1.I71 H = 6.417(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.1494e-03 1.I71 HA = 4.040(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.0259e-01 1.I71 HB = 1.775(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.8624e-01 1.I71 HG12 = 1.078(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.1356e-01 1.I71 HG13 = 1.415(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.8316e-01 1.I71 HG21 = 0.700(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9544e-01 1.I71 HG22 = 0.700(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9544e-01 1.I71 HG23 = 0.700(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9544e-01 1.I71 HD11 = 0.353(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.5949e-01 1.I71 HD12 = 0.353(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.5949e-01 1.I71 HD13 = 0.353(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.5949e-01 1.I71 N = 118.183(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4388e-01 1.D72 C = 175.838(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.4810e-01 1.D72 CA = 53.182(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.5757e-01 1.D72 CB = 39.713(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.7130e-01 1.D72 H = 8.955(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.6611e-01 1.D72 HA = 4.927(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.9228e-01 1.D72 HB3 = 2.473(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.0422e-01 1.D72 N = 123.964(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.9059e-01 1.S73 C = 174.862(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.8811e-01 1.S73 CA = 59.641(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.5637e-01 1.S73 CB = 63.625(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0588e-01 1.S73 H = 8.317(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5000e-01 1.S73 HA = 4.852(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.5237e-01 1.S73 HB2 = 3.929(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.4461e-01 1.S73 HB3 = 4.227(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.6263e-01 1.S73 N = 124.899(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.4342e-02 1.K74 C = 177.471(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.7778e-01 1.K74 CA = 58.456(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.9363e-01 1.K74 CB = 31.936(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.3139e-01 1.K74 CG = 24.797(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3441e-01 1.K74 CD = 29.131(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.7419e-01 1.K74 CE = 42.210(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9636e-01 1.K74 H = 7.999(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5023e-01 1.K74 HA = 4.014(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.6069e-01 1.K74 HB2 = 1.448(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.8418e-01 1.K74 HB3 = 1.718(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.3506e-01 1.K74 HG2 = 0.985(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.3867e-01 1.K74 HG3 = 1.221(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.4500e-01 1.K74 HD2 = 1.594(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.4202e-01 1.K74 HD3 = 1.448(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.8962e-01 1.K74 HE2 = 2.937(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.2871e-01 1.K74 HE3 = 2.861(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.0646e-01 1.K74 N = 120.846(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.5685e-01 1.H75 C = 174.601(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.4182e-01 1.H75 CA = 56.890(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.7274e-01 1.H75 CB = 32.627(D), Expected = 30.24, Std = 2.0700, ChiSquare = 2.4885e-01 1.H75 CD2 = 121.697(D), Expected = 120.49, Std = 3.4200, ChiSquare = 7.2415e-01 1.H75 CE1 = 138.207(D), Expected = 137.71, Std = 2.1200, ChiSquare = 8.1465e-01 1.H75 H = 6.947(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.7240e-02 1.H75 HA = 4.523(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.3966e-01 1.H75 HB2 = 2.399(D), Expected = 3.10, Std = 0.3600, ChiSquare = 5.1508e-02 1.H75 HB3 = 2.489(D), Expected = 3.04, Std = 0.3800, ChiSquare = 1.4706e-01 1.H75 HD2 = 6.994(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.8887e-01 1.H75 HE1 = 7.822(D), Expected = 7.95, Std = 0.4800, ChiSquare = 7.8973e-01 1.H75 N = 111.803(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.8638e-02 1.W76 C = 177.100(D), Expected = 176.12, Std = 2.0100, ChiSquare = 6.2586e-01 1.W76 CA = 56.121(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.5083e-01 1.W76 CB = 32.664(D), Expected = 30.01, Std = 2.0100, ChiSquare = 1.8670e-01 1.W76 CD1 = 123.828(D), Expected = 126.51, Std = 1.8300, ChiSquare = 1.4276e-01 1.W76 CE3 = 118.420(D), Expected = 120.43, Std = 1.7900, ChiSquare = 2.6148e-01 1.W76 CZ2 = 114.134(D), Expected = 114.26, Std = 1.1200, ChiSquare = 9.1043e-01 1.W76 CZ3 = 116.299(S), Expected = 121.35, Std = 1.5300, ChiSquare = 9.6235e-04 1.W76 CH2 = 120.975(D), Expected = 123.86, Std = 1.4200, ChiSquare = 4.2185e-02 1.W76 H = 7.800(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.3509e-01 1.W76 HA = 5.298(D), Expected = 4.68, Std = 0.5300, ChiSquare = 2.4360e-01 1.W76 HB2 = 3.285(D), Expected = 3.19, Std = 0.3500, ChiSquare = 7.8606e-01 1.W76 HB3 = 2.707(D), Expected = 3.12, Std = 0.3600, ChiSquare = 2.5129e-01 1.W76 HD1 = 6.798(D), Expected = 7.14, Std = 0.3600, ChiSquare = 3.4211e-01 1.W76 HE1 = 10.432(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.9380e-01 1.W76 HE3 = 5.750(S), Expected = 7.31, Std = 0.4100, ChiSquare = 1.4187e-04 1.W76 HZ2 = 7.313(D), Expected = 7.28, Std = 0.3300, ChiSquare = 9.2034e-01 1.W76 HZ3 = 5.898(D), Expected = 6.86, Std = 0.4000, ChiSquare = 1.6172e-02 1.W76 HH2 = 7.591(D), Expected = 6.98, Std = 0.3900, ChiSquare = 1.1719e-01 1.W76 N = 118.977(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.1786e-01 1.W76 NE1 = 128.324(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.3690e-01 1.N77 C = 174.552(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.8833e-01 1.N77 CA = 52.703(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.5617e-01 1.N77 CB = 40.262(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.5228e-01 1.N77 H = 9.290(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.3157e-01 1.N77 HA = 5.154(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.7880e-01 1.N77 HB2 = 2.904(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.6172e-01 1.N77 HB3 = 2.808(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.6048e-01 1.N77 HD21 = 7.516(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.2947e-01 1.N77 HD22 = 7.093(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.2359e-01 1.N77 N = 121.796(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.7698e-01 1.N77 ND2 = 114.357(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.7114e-01 1.S78 C = 172.033(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.3256e-01 1.S78 CA = 58.320(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.4677e-01 1.S78 CB = 67.571(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.0835e-02 1.S78 H = 8.771(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.0529e-01 1.S78 HA = 5.763(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.3389e-03 1.S78 HB2 = 4.007(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.1145e-01 1.S78 HB3 = 3.845(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.8523e-01 1.S78 N = 113.973(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.1221e-01 1.Y79 C = 172.493(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.4407e-01 1.Y79 CA = 57.222(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.1754e-01 1.Y79 CB = 40.011(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.4904e-01 1.Y79 CD1 = 133.896(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.3585e-01 1.Y79 CE1 = 117.498(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.1659e-01 1.Y79 H = 8.319(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.9891e-01 1.Y79 HA = 4.712(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.8358e-01 1.Y79 HB2 = 2.875(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.2464e-01 1.Y79 HB3 = 3.341(D), Expected = 2.84, Std = 0.3900, ChiSquare = 1.9893e-01 1.Y79 HD1 = 6.834(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.4897e-01 1.Y79 HE1 = 6.610(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.9557e-01 1.Y79 N = 114.283(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.3754e-01 1.C80 C = 174.468(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.1588e-01 1.C80 CA = 54.749(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.8626e-01 1.C80 CB = 43.524(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.6367e-02 1.C80 H = 9.159(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.5107e-01 1.C80 HA = 5.365(D), Expected = 4.66, Std = 0.5500, ChiSquare = 1.9991e-01 1.C80 HB2 = 3.303(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.3566e-01 1.C80 HB3 = 3.070(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.9557e-01 1.C80 N = 119.506(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.8621e-01 1.T81 C = 171.902(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3391e-01 1.T81 CA = 60.503(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.0737e-01 1.T81 CB = 71.318(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.2994e-01 1.T81 CG2 = 21.373(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.7331e-01 1.T81 H = 9.525(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.8211e-02 1.T81 HA = 4.773(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.1435e-01 1.T81 HB = 4.009(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.2564e-01 1.T81 HG21 = 0.997(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3411e-01 1.T81 HG22 = 0.997(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3411e-01 1.T81 HG23 = 0.997(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3411e-01 1.T81 N = 119.907(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.4485e-01 1.T82 C = 175.896(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.4103e-01 1.T82 CA = 61.816(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.7605e-01 1.T82 CB = 70.602(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.9267e-01 1.T82 CG2 = 23.479(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.2239e-02 1.T82 H = 7.918(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.0351e-01 1.T82 HA = 5.389(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.2939e-02 1.T82 HB = 4.153(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.5892e-01 1.T82 HG21 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01 1.T82 HG22 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01 1.T82 HG23 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01 1.T82 N = 120.867(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.5149e-01 1.T83 C = 173.633(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.0631e-01 1.T83 CA = 60.166(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.2775e-01 1.T83 CB = 70.159(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.9240e-01 1.T83 CG2 = 22.176(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.7278e-01 1.T83 H = 8.395(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0259e-01 1.T83 HA = 4.642(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.0456e-01 1.T83 HB = 4.087(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.0142e-01 1.T83 HG21 = 0.982(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9211e-01 1.T83 HG22 = 0.982(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9211e-01 1.T83 HG23 = 0.982(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9211e-01 1.T83 N = 117.194(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.0880e-01 1.H84 C = 175.069(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.2680e-01 1.H84 CA = 55.826(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.6385e-01 1.H84 CB = 34.658(D), Expected = 30.24, Std = 2.0700, ChiSquare = 3.2818e-02 1.H84 CD2 = 120.327(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.6199e-01 1.H84 CE1 = 138.044(D), Expected = 137.71, Std = 2.1200, ChiSquare = 8.7481e-01 1.H84 H = 7.616(D), Expected = 8.24, Std = 0.6800, ChiSquare = 3.5880e-01 1.H84 HA = 5.669(D), Expected = 4.61, Std = 0.4300, ChiSquare = 1.3786e-02 1.H84 HB2 = 2.792(D), Expected = 3.10, Std = 0.3600, ChiSquare = 3.9224e-01 1.H84 HB3 = 2.977(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.6832e-01 1.H84 HD2 = 5.961(D), Expected = 7.00, Std = 0.4300, ChiSquare = 1.5680e-02 1.H84 HE1 = 7.900(D), Expected = 7.95, Std = 0.4800, ChiSquare = 9.1704e-01 1.H84 N = 116.791(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.6861e-01 1.T85 C = 171.936(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3899e-01 1.T85 CA = 58.773(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.8323e-01 1.T85 CB = 70.342(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0732e-01 1.T85 CG2 = 19.760(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.0683e-01 1.T85 H = 8.777(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.8642e-01 1.T85 HA = 4.487(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.5514e-01 1.T85 HB = 4.063(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.4575e-01 1.T85 HG1 = 6.542(D), Expected = 4.92, Std = 1.5800, ChiSquare = 3.0462e-01 1.T85 HG21 = 1.233(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8596e-01 1.T85 HG22 = 1.233(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8596e-01 1.T85 HG23 = 1.233(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8596e-01 1.T85 N = 114.317(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.1637e-01 1.F86 C = 175.201(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.1237e-01 1.F86 CA = 56.300(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.8856e-01 1.F86 CB = 43.384(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.0439e-01 1.F86 CD1 = 131.546(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.7701e-01 1.F86 CE1 = 130.014(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.9238e-01 1.F86 CZ = 131.074(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.9241e-01 1.F86 H = 7.669(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.3720e-01 1.F86 HA = 5.912(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.4505e-02 1.F86 HB2 = 2.909(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.0572e-01 1.F86 HB3 = 2.440(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.2058e-01 1.F86 HD1 = 6.012(S), Expected = 7.06, Std = 0.3100, ChiSquare = 7.2316e-04 1.F86 HE1 = 6.880(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.1882e-01 1.F86 HZ = 7.310(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.6046e-01 1.F86 N = 118.129(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.7871e-01 1.V87 C = 174.504(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.5696e-01 1.V87 CA = 59.853(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5651e-01 1.V87 CB = 36.047(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.3872e-02 1.V87 CG1 = 22.593(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.1735e-01 1.V87 CG2 = 21.132(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.3461e-01 1.V87 H = 9.317(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.2532e-01 1.V87 HA = 5.131(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.0471e-01 1.V87 HB = 2.515(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.4549e-02 1.V87 HG11 = 1.464(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4750e-02 1.V87 HG12 = 1.464(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4750e-02 1.V87 HG13 = 1.464(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4750e-02 1.V87 HG21 = 1.274(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0483e-02 1.V87 HG22 = 1.274(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0483e-02 1.V87 HG23 = 1.274(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.0483e-02 1.V87 N = 117.623(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.3854e-01 1.K88 C = 174.170(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1683e-01 1.K88 CA = 56.900(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.8187e-01 1.K88 CB = 32.919(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4223e-01 1.K88 CG = 23.632(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.6559e-01 1.K88 CD = 28.979(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8596e-01 1.K88 CE = 41.905(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.8541e-01 1.K88 H = 9.110(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.2519e-01 1.K88 HA = 4.280(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8187e-01 1.K88 HB3 = 1.425(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.4334e-01 1.K88 HG3 = 1.395(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.7232e-01 1.K88 HD3 = 1.660(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8506e-01 1.K88 HE3 = 2.938(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.8866e-01 1.K88 N = 127.686(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.8372e-02 1.A89 C = 177.281(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.2938e-01 1.A89 CA = 52.372(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.9811e-01 1.A89 CB = 19.236(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0171e-01 1.A89 H = 8.310(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5454e-01 1.A89 HA = 4.288(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4926e-01 1.A89 HB1 = 1.257(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2057e-01 1.A89 HB2 = 1.257(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2057e-01 1.A89 HB3 = 1.257(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2057e-01 1.A89 N = 126.160(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.0785e-01 1.L90 C = 177.111(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.5127e-01 1.L90 CA = 54.354(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.5227e-01 1.L90 CB = 41.495(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6464e-01 1.L90 CG = 27.341(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.1005e-01 1.L90 CD1 = 26.736(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.0482e-01 1.L90 CD2 = 21.123(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.5112e-02 1.L90 H = 8.211(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.7668e-01 1.L90 HA = 4.792(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.1526e-01 1.L90 HB2 = 1.683(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.3000e-01 1.L90 HB3 = 1.918(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6892e-01 1.L90 HG = 1.075(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.8744e-01 1.L90 HD11 = 0.651(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2366e-01 1.L90 HD12 = 0.651(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2366e-01 1.L90 HD13 = 0.651(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2366e-01 1.L90 HD21 = 0.066(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2041e-02 1.L90 HD22 = 0.066(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2041e-02 1.L90 HD23 = 0.066(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2041e-02 1.L90 N = 123.079(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.5461e-01 1.T91 CA = 59.399(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.7607e-01 1.T91 CB = 75.396(S), Expected = 69.73, Std = 1.6300, ChiSquare = 5.0881e-04 1.T91 CG2 = 21.754(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.5418e-01 1.T91 H = 8.459(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.2392e-01 1.T91 HA = 5.403(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.9463e-02 1.T91 HB = 4.114(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.6525e-01 1.T91 HG21 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T91 HG22 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T91 HG23 = 1.013(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8083e-01 1.T92 C = 172.258(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.9477e-01 1.T92 CA = 60.987(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.3403e-01 1.T92 CB = 70.643(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.7540e-01 1.T92 CG2 = 21.321(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.3655e-01 1.T92 H = 9.071(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.8014e-01 1.T92 HA = 4.938(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.1933e-01 1.T92 HB = 3.901(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.1499e-01 1.T92 HG21 = 1.049(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.9236e-01 1.T92 HG22 = 1.049(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.9236e-01 1.T92 HG23 = 1.049(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.9236e-01 1.T92 N = 111.790(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.4474e-01 1.D93 C = 176.260(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.3624e-01 1.D93 CA = 53.069(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.2457e-01 1.D93 CB = 41.716(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.0582e-01 1.D93 H = 7.658(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.6095e-01 1.D93 HA = 5.017(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.8208e-01 1.D93 HB3 = 2.510(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.9216e-01 1.D93 N = 125.210(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.3746e-01 1.E94 C = 175.926(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.2831e-01 1.E94 CA = 58.721(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.0264e-01 1.E94 CB = 28.221(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.9829e-01 1.E94 CG = 36.347(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.4214e-01 1.E94 H = 8.997(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5826e-01 1.E94 HA = 3.986(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.1964e-01 1.E94 HB3 = 2.154(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.7582e-01 1.E94 HG2 = 2.222(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.1920e-01 1.E94 HG3 = 2.323(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.4003e-01 1.E94 N = 119.292(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.9212e-01 1.K95 C = 176.814(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.3067e-01 1.K95 CA = 57.578(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.7530e-01 1.K95 CB = 33.468(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0328e-01 1.K95 CG = 24.783(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.2456e-01 1.K95 CD = 28.991(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.7710e-01 1.K95 CE = 42.035(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.5964e-01 1.K95 H = 8.468(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.4313e-01 1.K95 HA = 4.268(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9637e-01 1.K95 HB2 = 1.718(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.0413e-01 1.K95 HB3 = 1.911(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.2652e-01 1.K95 HG3 = 1.356(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.8290e-01 1.K95 HD3 = 1.667(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6071e-01 1.K95 HE2 = 2.940(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.1617e-01 1.K95 HE3 = 2.864(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.1809e-01 1.K95 N = 117.081(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.9244e-01 1.Q96 C = 175.045(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.1652e-01 1.Q96 CA = 55.211(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.2540e-01 1.Q96 CB = 31.005(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.1864e-01 1.Q96 CG = 33.315(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.8849e-01 1.Q96 H = 8.633(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.8393e-01 1.Q96 HA = 4.609(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.4103e-01 1.Q96 HB2 = 2.064(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.5534e-01 1.Q96 HB3 = 2.014(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.8290e-01 1.Q96 HG3 = 2.268(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.3953e-01 1.Q96 HE21 = 7.558(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.7977e-01 1.Q96 HE22 = 6.850(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.9923e-01 1.Q96 N = 118.660(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.3260e-01 1.Q96 NE2 = 112.169(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.6199e-01 1.A97 C = 177.134(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.7602e-01 1.A97 CA = 51.268(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.4443e-01 1.A97 CB = 18.723(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7538e-01 1.A97 H = 8.751(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.5844e-01 1.A97 HA = 4.574(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.7545e-01 1.A97 HB1 = 1.259(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2634e-01 1.A97 HB2 = 1.259(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2634e-01 1.A97 HB3 = 1.259(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2634e-01 1.A97 N = 130.225(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.8156e-02 1.A98 C = 177.198(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9914e-01 1.A98 CA = 51.548(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2137e-01 1.A98 CB = 22.091(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2258e-02 1.A98 H = 9.053(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5512e-01 1.A98 HA = 5.199(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.2835e-02 1.A98 HB1 = 1.269(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5539e-01 1.A98 HB2 = 1.269(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5539e-01 1.A98 HB3 = 1.269(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5539e-01 1.A98 N = 123.339(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.7544e-01 1.W99 C = 176.862(D), Expected = 176.12, Std = 2.0100, ChiSquare = 7.1201e-01 1.W99 CA = 57.729(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.7866e-01 1.W99 CB = 30.654(D), Expected = 30.01, Std = 2.0100, ChiSquare = 7.4867e-01 1.W99 CD1 = 127.555(D), Expected = 126.51, Std = 1.8300, ChiSquare = 5.6797e-01 1.W99 CE3 = 124.700(D), Expected = 120.43, Std = 1.7900, ChiSquare = 1.7057e-02 1.W99 CZ2 = 113.945(D), Expected = 114.26, Std = 1.1200, ChiSquare = 7.7852e-01 1.W99 CZ3 = 124.721(D), Expected = 121.35, Std = 1.5300, ChiSquare = 2.7576e-02 1.W99 CH2 = 120.950(D), Expected = 123.86, Std = 1.4200, ChiSquare = 4.0433e-02 1.W99 H = 8.301(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.8889e-01 1.W99 HA = 4.673(D), Expected = 4.68, Std = 0.5300, ChiSquare = 9.8946e-01 1.W99 HB2 = 3.054(D), Expected = 3.19, Std = 0.3500, ChiSquare = 6.9759e-01 1.W99 HB3 = 2.965(D), Expected = 3.12, Std = 0.3600, ChiSquare = 6.6679e-01 1.W99 HD1 = 7.109(D), Expected = 7.14, Std = 0.3600, ChiSquare = 9.3138e-01 1.W99 HE1 = 10.140(D), Expected = 10.08, Std = 0.6600, ChiSquare = 9.2757e-01 1.W99 HE3 = 7.200(D), Expected = 7.31, Std = 0.4100, ChiSquare = 7.8847e-01 1.W99 HZ2 = 7.144(D), Expected = 7.28, Std = 0.3300, ChiSquare = 6.8025e-01 1.W99 HZ3 = 6.794(D), Expected = 6.86, Std = 0.4000, ChiSquare = 8.6894e-01 1.W99 HH2 = 7.564(D), Expected = 6.98, Std = 0.3900, ChiSquare = 1.3428e-01 1.W99 N = 117.414(D), Expected = 121.68, Std = 4.1800, ChiSquare = 3.0746e-01 1.W99 NE1 = 129.602(D), Expected = 129.32, Std = 2.1100, ChiSquare = 8.9368e-01 1.R100 C = 175.528(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.6394e-01 1.R100 CA = 56.884(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.6064e-01 1.R100 CB = 30.726(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8866e-01 1.R100 CG = 27.090(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2034e-01 1.R100 CD = 42.828(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.0597e-01 1.R100 H = 7.806(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.7679e-01 1.R100 HA = 4.090(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.4801e-01 1.R100 HB2 = 1.743(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.6181e-01 1.R100 HB3 = 1.556(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.6626e-01 1.R100 HG2 = 1.498(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.8973e-01 1.R100 HG3 = 1.410(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.5395e-01 1.R100 HD2 = 2.880(D), Expected = 3.12, Std = 0.2400, ChiSquare = 3.1731e-01 1.R100 HD3 = 2.748(D), Expected = 3.10, Std = 0.2600, ChiSquare = 1.7579e-01 1.R100 N = 124.895(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.6581e-01 1.F101 C = 175.719(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.8057e-01 1.F101 CA = 59.780(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.0831e-01 1.F101 CB = 40.527(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.9723e-01 1.F101 CD1 = 131.732(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.9751e-01 1.F101 CE1 = 131.445(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.7181e-01 1.F101 CZ = 130.117(D), Expected = 129.21, Std = 1.4300, ChiSquare = 5.2591e-01 1.F101 H = 9.245(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.1901e-01 1.F101 HA = 4.919(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.1214e-01 1.F101 HB2 = 2.815(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.1707e-01 1.F101 HB3 = 2.886(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.1241e-01 1.F101 HD1 = 7.214(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.1935e-01 1.F101 HE1 = 7.308(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.6205e-01 1.F101 HZ = 7.163(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.9795e-01 1.F101 N = 120.553(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.8034e-01 1.I102 C = 174.660(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.3539e-01 1.I102 CA = 59.058(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.4098e-01 1.I102 CB = 41.631(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.3737e-01 1.I102 CG1 = 24.758(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.8894e-02 1.I102 CG2 = 17.832(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.2427e-01 1.I102 CD1 = 14.123(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.7816e-01 1.I102 H = 9.416(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4803e-02 1.I102 HA = 5.167(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.7985e-02 1.I102 HB = 1.597(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.2802e-01 1.I102 HG12 = 1.169(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.8140e-01 1.I102 HG13 = 1.374(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.5359e-01 1.I102 HG21 = 0.586(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9557e-01 1.I102 HG22 = 0.586(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9557e-01 1.I102 HG23 = 0.586(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9557e-01 1.I102 HD11 = 0.094(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.3312e-02 1.I102 HD12 = 0.094(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.3312e-02 1.I102 HD13 = 0.094(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.3312e-02 1.I102 N = 116.472(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.4385e-01 1.R103 C = 174.341(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.0810e-01 1.R103 CA = 55.736(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.5443e-01 1.R103 CB = 31.681(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.9191e-01 1.R103 CG = 27.286(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.4950e-01 1.R103 CD = 42.800(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.8247e-01 1.R103 H = 8.474(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.0127e-01 1.R103 HA = 4.554(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.8083e-01 1.R103 HB2 = 1.456(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.1607e-01 1.R103 HB3 = 1.744(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.5443e-01 1.R103 HG2 = 1.370(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.5885e-01 1.R103 HG3 = 1.566(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.2856e-01 1.R103 HD2 = 2.701(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.0840e-02 1.R103 HD3 = 2.753(D), Expected = 3.10, Std = 0.2600, ChiSquare = 1.8200e-01 1.R103 N = 122.176(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.0847e-01 1.I104 C = 175.044(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.7464e-01 1.I104 CA = 58.071(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8666e-01 1.I104 CB = 41.122(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.1733e-01 1.I104 CG1 = 26.763(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.7296e-01 1.I104 CG2 = 17.703(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.9878e-01 1.I104 CD1 = 11.887(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.5551e-01 1.I104 H = 8.298(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.7888e-01 1.I104 HA = 4.546(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.1339e-01 1.I104 HB = 1.842(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.3071e-01 1.I104 HG12 = 1.333(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.9459e-01 1.I104 HG13 = 1.226(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.3003e-01 1.I104 HG21 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I104 HG22 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I104 HG23 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I104 HD11 = 0.653(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2582e-01 1.I104 HD12 = 0.653(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2582e-01 1.I104 HD13 = 0.653(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.2582e-01 1.I104 N = 122.791(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.5581e-01 1.D105 C = 176.957(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.5027e-01 1.D105 CA = 56.129(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.7841e-01 1.D105 CB = 41.293(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9877e-01 1.D105 H = 8.886(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.2066e-01 1.D105 HA = 4.767(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.8018e-01 1.D105 HB2 = 2.435(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.7301e-01 1.D105 HB3 = 2.878(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.3623e-01 1.D105 N = 128.660(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.7975e-02 1.T106 C = 173.147(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.2867e-01 1.T106 CA = 60.768(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.7506e-01 1.T106 CB = 73.953(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.5754e-03 1.T106 CG2 = 21.421(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.0748e-01 1.T106 H = 9.214(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.1619e-01 1.T106 HA = 5.109(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.7635e-01 1.T106 HB = 3.959(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.2257e-01 1.T106 HG21 = 0.978(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8122e-01 1.T106 HG22 = 0.978(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8122e-01 1.T106 HG23 = 0.978(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8122e-01 1.T106 N = 115.844(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.2887e-01 1.A107 C = 173.476(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.5298e-02 1.A107 CA = 51.909(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.3413e-01 1.A107 CB = 22.056(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6016e-02 1.A107 H = 7.486(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.3405e-01 1.A107 HA = 4.007(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.6529e-01 1.A107 HB1 = 0.971(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4493e-01 1.A107 HB2 = 0.971(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4493e-01 1.A107 HB3 = 0.971(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4493e-01 1.A107 N = 121.885(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0399e-01 1.C108 C = 173.463(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.7254e-01 1.C108 CA = 55.019(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.2448e-01 1.C108 CB = 41.084(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.5273e-01 1.C108 H = 8.448(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.3102e-01 1.C108 HA = 5.110(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.1325e-01 1.C108 HB2 = 2.870(D), Expected = 2.96, Std = 0.4400, ChiSquare = 8.3793e-01 1.C108 HB3 = 3.180(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.2841e-01 1.C108 N = 119.610(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.0394e-01 1.V109 C = 172.894(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.5136e-01 1.V109 CA = 59.236(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.5522e-01 1.V109 CB = 35.228(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.6286e-01 1.V109 CG1 = 21.476(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.9179e-01 1.V109 CG2 = 19.515(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.6332e-01 1.V109 H = 9.358(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.1093e-01 1.V109 HA = 4.496(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.9779e-01 1.V109 HB = 2.242(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.1293e-01 1.V109 HG11 = 0.717(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6384e-01 1.V109 HG12 = 0.717(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6384e-01 1.V109 HG13 = 0.717(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.6384e-01 1.V109 HG21 = 1.020(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.3204e-01 1.V109 HG22 = 1.020(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.3204e-01 1.V109 HG23 = 1.020(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.3204e-01 1.V109 N = 120.845(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.4819e-01 1.C110 C = 173.791(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.7555e-01 1.C110 CA = 56.258(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.3974e-01 1.C110 CB = 42.223(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.0535e-01 1.C110 H = 7.536(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.0244e-01 1.C110 HA = 4.930(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.2349e-01 1.C110 HB2 = 2.883(D), Expected = 2.96, Std = 0.4400, ChiSquare = 8.6108e-01 1.C110 HB3 = 2.973(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.5681e-01 1.C110 N = 119.289(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.4941e-01 1.V111 C = 175.899(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.8326e-01 1.V111 CA = 61.467(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.2057e-01 1.V111 CB = 33.550(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.4688e-01 1.V111 CG1 = 20.871(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.4900e-01 1.V111 CG2 = 21.764(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.4664e-01 1.V111 H = 8.994(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.9338e-01 1.V111 HA = 4.209(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.7387e-01 1.V111 HB = 1.116(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.9339e-03 1.V111 HG11 = 0.440(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3361e-01 1.V111 HG12 = 0.440(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3361e-01 1.V111 HG13 = 0.440(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3361e-01 1.V111 HG21 = 0.713(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5602e-01 1.V111 HG22 = 0.713(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5602e-01 1.V111 HG23 = 0.713(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5602e-01 1.V111 N = 131.783(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.9064e-02 1.L112 C = 177.433(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.2296e-01 1.L112 CA = 53.353(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8718e-01 1.L112 CB = 46.753(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.8113e-02 1.L112 CG = 26.469(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7739e-01 1.L112 CD1 = 24.422(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.5133e-01 1.L112 CD2 = 23.393(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.9915e-01 1.L112 H = 8.411(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8066e-01 1.L112 HA = 5.191(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.3855e-02 1.L112 HB2 = 1.220(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.5136e-01 1.L112 HB3 = 1.343(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.2295e-01 1.L112 HG = 1.050(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.6334e-01 1.L112 HD11 = -0.409(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4839e-05 1.L112 HD12 = -0.409(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4839e-05 1.L112 HD13 = -0.409(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4839e-05 1.L112 HD21 = 0.320(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.5742e-01 1.L112 HD22 = 0.320(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.5742e-01 1.L112 HD23 = 0.320(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.5742e-01 1.L112 N = 121.655(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5808e-01 1.S113 C = 175.695(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.3197e-01 1.S113 CA = 57.776(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.4836e-01 1.S113 CB = 65.801(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.7637e-01 1.S113 H = 8.607(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7942e-01 1.S113 HA = 4.990(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.0231e-01 1.S113 HB3 = 3.921(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.9258e-01 1.S113 N = 111.489(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7349e-01 1.R114 CA = 57.824(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.4819e-01 1.R114 CB = 31.569(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.3488e-01 1.R114 CG = 27.326(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2299e-01 1.R114 CD = 43.600(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.1707e-01 1.R114 H = 9.306(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.0544e-02 1.R114 HA = 4.118(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.9236e-01 1.R114 HB3 = 1.456(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.7761e-01 1.R114 HG3 = 1.087(D), Expected = 1.54, Std = 0.2900, ChiSquare = 1.1827e-01 1.R114 HD2 = 2.499(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.6675e-03 1.R114 HD3 = 2.450(D), Expected = 3.10, Std = 0.2600, ChiSquare = 1.2419e-02 1.R114 N = 126.216(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.4109e-01 1.K115 C = 176.029(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.5999e-01 1.K115 CA = 56.844(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6157e-01 1.K115 CB = 33.530(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.7761e-01 1.K115 CG = 25.870(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.8580e-01 1.K115 CD = 29.296(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.5572e-01 1.K115 CE = 42.200(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.0539e-01 1.K115 H = 7.680(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.9533e-01 1.K115 HA = 4.290(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6375e-01 1.K115 HB2 = 1.330(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.1861e-02 1.K115 HB3 = 1.603(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.1187e-01 1.K115 HG3 = 1.231(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.7084e-01 1.K115 HD2 = 1.451(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.6985e-01 1.K115 HD3 = 1.590(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6375e-01 1.K115 HE3 = 2.869(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.3757e-01 1.K115 N = 122.407(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.1889e-01 1.A116 C = 177.581(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.4050e-01 1.A116 CA = 52.238(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.4871e-01 1.A116 CB = 19.434(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1678e-01 1.A116 H = 8.391(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5023e-01 1.A116 HA = 4.385(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.7634e-01 1.A116 HB1 = 1.378(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A116 HB2 = 1.378(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A116 HB3 = 1.378(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1424e-01 1.A116 N = 126.173(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.0577e-01 1.T117 C = 173.656(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.1548e-01 1.T117 CA = 61.762(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5964e-01 1.T117 CB = 70.056(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.4148e-01 1.T117 CG2 = 21.700(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.9251e-01 1.T117 H = 8.117(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.4274e-01 1.T117 HA = 4.295(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.3103e-01 1.T117 HB = 4.232(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.5097e-01 1.T117 HG21 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 1.T117 HG22 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 1.T117 HG23 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01 1.T117 N = 114.276(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.0968e-01 1.R118 C = 180.755(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.2323e-02 1.R118 CA = 57.526(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.4346e-01 1.R118 CB = 31.582(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.2983e-01 1.R118 CG = 27.055(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.9723e-01 1.R118 CD = 43.537(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.6835e-01 1.R118 H = 7.906(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.8401e-01 1.R118 HA = 4.175(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.8582e-01 1.R118 HB2 = 1.821(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.0859e-01 1.R118 HB3 = 1.715(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.7232e-01 1.R118 HG3 = 1.571(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.1487e-01 1.R118 HD3 = 3.175(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.7299e-01 1.R118 N = 127.726(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.9827e-02