Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.44 L 0.31 G 0.08 D 0.06 K 0.03 Y 0.03 I 0.01 C Shift Assignments>> CA :: 43.394(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.974(D) HA3 :: 3.974(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.426(D) CB :: 32.179(D) CG :: 27.111(D) CD :: 49.665(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 :: 4.461(D) HB2 :: 2.302(D) HB3 :: 1.980(D) HG2 :: 2.024(D) HG3 :: 2.024(D) HD2 :: 3.579(D) HD3 :: 3.579(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.1 R 0.01 C Shift Assignments>> C :: 174.050(D) CA :: 45.242(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.637(D) HA2 :: 3.950(D) HA3 :: 3.950(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.094(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.047(D) CA :: 58.232(D) CB :: 63.859(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.051(D) HA :: 4.406(D) HB2 :: 3.772(D) HB3 :: 3.772(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 :: 115.424(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 175.271(D) CA :: 57.806(D) CB :: 38.760(D) CD1 :: 133.275(D) CE1 :: 118.160(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 :: 8.225(D) HA :: 4.562(D) HB2 :: 3.030(D) HB3 :: 2.895(D) HD1 :: 7.071(D) HD2 :: 7.071(D) HE1 :: 6.785(D) HE2 :: 6.785(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.906(D) Ave N Shift Values>> N :: 120.52(4.2) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.36 L 0.27 K 0.14 N 0.1 Y 0.08 R 0.02 HN Overlap>> 1.R63 1.R63 C Shift Assignments>> C :: 175.704(D) CA :: 54.371(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 :: 8.134(D) HA :: 4.471(D) HB2 :: 2.630(D) HB3 :: 2.552(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.208(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.12 C Shift Assignments>> C :: 176.931(D) CA :: 52.662(D) CB :: 19.019(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.018(D) HA :: 4.161(D) HB1 :: 1.352(D) HB2 :: 1.352(D) HB3 :: 1.352(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.250(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.91 M 0.07 HN Overlap>> 1.A42 1.A42 C Shift Assignments>> C :: 177.662(D) CA :: 51.910(D) CB :: 19.175(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.097(D) HA :: 4.306(D) HB1 :: 1.330(D) HB2 :: 1.330(D) HB3 :: 1.330(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.483(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.83 R 0.07 A 0.06 G 0.02 C Shift Assignments>> C :: 182.382(D) CA :: 53.353(D) CB :: 42.333(D) CG :: 27.039(D) CD1 :: 23.350(D) CD2 :: 25.571(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 :: 7.795(D) HA :: 4.498(D) HB2 :: 1.622(D) HB3 :: 1.397(D) HG :: 1.732(D) HD11 :: 0.886(D) HD12 :: 0.886(D) HD13 :: 0.886(D) HD21 :: 0.899(D) HD22 :: 0.899(D) HD23 :: 0.899(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.612(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.565(D) CB :: 32.617(D) CG :: 28.091(D) CD :: 50.447(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 :: 4.512(D) HB2 :: 2.423(D) HB3 :: 2.086(D) HG2 :: 2.086(D) HG3 :: 2.086(D) HD2 :: 3.613(D) HD3 :: 3.872(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.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.I48 1.I48 C Shift Assignments>> C :: 177.472(D) CA :: 65.179(D) CB :: 38.001(D) CG1 :: 29.937(D) CG2 :: 17.002(D) CD1 :: 13.610(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.712(D) HA :: 3.703(D) HB :: 1.860(D) HG12 :: 1.624(D) HG13 :: 1.079(D) HG21 :: 0.864(D) HG22 :: 0.864(D) HG23 :: 0.864(D) HD11 :: 0.918(D) HD12 :: 0.918(D) HD13 :: 0.918(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.751(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.49 D 0.15 I 0.13 L 0.12 N 0.06 C Shift Assignments>> C :: 178.602(D) CA :: 57.321(D) CB :: 39.503(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 :: 8.874(D) HA :: 4.316(D) HB2 :: 2.696(D) HB3 :: 2.631(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 :: 120.516(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.61 I 0.17 K 0.08 M 0.06 Q 0.05 C Shift Assignments>> C :: 178.803(D) CA :: 59.059(D) CB :: 30.013(D) CG :: 36.288(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 :: 7.450(D) HA :: 4.198(D) HB2 :: 2.010(D) HB3 :: 2.068(D) HG2 :: 2.297(D) HG3 :: 2.240(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.987(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.57 R 0.29 G 0.12 HN Overlap>> 1.E59 1.E59 C Shift Assignments>> C :: 178.757(D) CA :: 58.155(D) CB :: 43.323(D) CG :: 27.145(D) CD1 :: 24.534(D) CD2 :: 26.307(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 :: 8.271(D) HA :: 3.960(D) HB2 :: 1.817(D) HB3 :: 1.363(D) HG :: 1.591(D) HD11 :: 0.886(D) HD12 :: 0.886(D) HD13 :: 0.886(D) HD21 :: 0.976(D) HD22 :: 0.976(D) HD23 :: 0.976(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.036(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 178.766(D) CA :: 62.164(D) CB :: 62.538(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.593(D) HA :: 4.027(D) HB2 :: 3.956(D) HB3 :: 3.792(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 :: 113.209(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.6 A 0.34 I 0.04 C Shift Assignments>> C :: 180.632(D) CA :: 55.377(D) CB :: 18.002(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.353(D) HA :: 4.092(D) HB1 :: 1.515(D) HB2 :: 1.515(D) HB3 :: 1.515(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.175(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.75 R 0.18 G 0.03 A 0.01 HN Overlap>> 1.Q56 1.Q56 C Shift Assignments>> C :: 180.321(D) CA :: 57.879(D) CB :: 42.396(D) CG :: 26.732(D) CD1 :: 22.456(D) CD2 :: 25.771(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 :: 8.069(D) HA :: 4.060(D) HB2 :: 1.968(D) HB3 :: 1.450(D) HG :: 1.887(D) HD11 :: 0.871(D) HD12 :: 0.871(D) HD13 :: 0.871(D) HD21 :: 0.846(D) HD22 :: 0.846(D) HD23 :: 0.846(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.068(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.65 R 0.3 G 0.03 HN Overlap>> 1.R50 1.R50 C Shift Assignments>> C :: 178.369(D) CA :: 58.170(D) CB :: 42.475(D) CG :: 28.348(D) CD1 :: 25.071(D) CD2 :: 25.227(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 :: 8.506(D) HA :: 4.001(D) HB2 :: 1.835(D) HB3 :: 1.587(D) HG :: 1.587(D) HD11 :: 0.880(D) HD12 :: 0.880(D) HD13 :: 0.880(D) HD21 :: 0.901(D) HD22 :: 0.901(D) HD23 :: 0.901(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 :: 121.777(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.48 R 0.38 K 0.12 C Shift Assignments>> C :: 179.275(D) CA :: 60.708(D) CB :: 29.749(D) CG :: 29.558(D) CD :: 43.482(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 :: 8.344(D) HA :: 3.853(D) HB2 :: 1.912(D) HB3 :: 1.912(D) HG2 :: 1.543(D) HG3 :: 1.543(D) HD2 :: 3.157(D) HD3 :: 3.098(D) HE :: 7.265(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 :: 118.275(D) NE :: 84.892(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.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.37 K 0.35 E 0.12 R 0.07 I 0.04 M 0.02 C Shift Assignments>> C :: 179.319(D) CA :: 58.758(D) CB :: 28.495(D) CG :: 34.074(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 :: 8.010(D) HA :: 4.080(D) HB2 :: 2.186(D) HB3 :: 2.186(D) HG2 :: 2.473(D) HG3 :: 2.375(D) HE21 :: 7.441(D) HE22 :: 6.799(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 :: 118.174(D) NE2 :: 111.129(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 K 0.14 Q 0.11 I 0.09 M 0.07 C Shift Assignments>> C :: 177.722(D) CA :: 57.988(D) CB :: 29.811(D) CG :: 35.984(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 :: 8.084(D) HA :: 3.945(D) HB2 :: 2.166(D) HB3 :: 2.042(D) HG2 :: 2.335(D) HG3 :: 2.028(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 :: 119.905(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.81 A 0.18 C Shift Assignments>> C :: 176.241(D) CA :: 56.111(D) CB :: 34.192(D) CG :: 32.824(D) CE :: 17.393(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.670(D) HA :: 4.439(D) HB2 :: 2.107(D) HB3 :: 2.107(D) HG2 :: 2.393(D) HG3 :: 2.681(D) HE1 :: 1.937(D) HE2 :: 1.937(D) HE3 :: 1.937(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 :: 114.152(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.91 L 0.07 C Shift Assignments>> C :: 173.854(D) CA :: 45.971(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.777(D) HA2 :: 3.810(D) HA3 :: 4.060(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.761(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>> L 0.32 D 0.3 K 0.14 R 0.12 N 0.05 Y 0.03 G 0.01 C Shift Assignments>> C :: 175.685(D) CA :: 53.651(D) CB :: 42.273(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 :: 8.174(D) HA :: 4.674(D) HB2 :: 2.653(D) HB3 :: 2.440(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 :: 120.477(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 L 0.26 N 0.13 K 0.11 Y 0.07 R 0.01 C Shift Assignments>> C :: 177.167(D) CA :: 54.076(D) CB :: 41.169(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 :: 8.387(D) HA :: 4.571(D) HB2 :: 2.717(D) HB3 :: 2.642(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.805(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.9 L 0.08 HN Overlap>> 1.G32 1.G32 C Shift Assignments>> C :: 175.071(D) CA :: 45.699(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.558(D) HA2 :: 3.939(D) HA3 :: 3.939(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.384(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 174.850(D) CA :: 45.462(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.390(D) HA2 :: 3.936(D) HA3 :: 3.936(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.592(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.1 R 0.01 C Shift Assignments>> C :: 174.430(D) CA :: 45.282(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.364(D) HA2 :: 3.984(D) HA3 :: 3.984(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.836(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 58.549(D) CB :: 64.102(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.412(D) HA :: 4.467(D) HB2 :: 3.893(D) HB3 :: 3.854(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 :: 115.763(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 174.804(D) CA :: 45.477(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.605(D) HA2 :: 3.966(D) HA3 :: 3.966(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.119(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.89 L 0.08 C Shift Assignments>> CA :: 45.542(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.400(D) HA2 :: 3.949(D) HA3 :: 3.949(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.044(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.09 R 0.01 HN Overlap>> 1.G26 1.G26 C Shift Assignments>> C :: 174.365(D) CA :: 45.396(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.632(D) HA2 :: 3.984(D) HA3 :: 3.984(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.378(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.282(D) CA :: 58.369(D) CB :: 64.762(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.371(D) HA :: 4.502(D) HB2 :: 3.981(D) HB3 :: 4.145(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 :: 116.076(D) Ave N Shift Values>> N :: 116.28(3.52) 1.M34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.93 A 0.05 C Shift Assignments>> C :: 177.950(D) CA :: 57.273(D) CB :: 31.343(D) CG :: 32.331(D) CE :: 16.889(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 :: 8.861(D) HA :: 4.376(D) HB2 :: 2.055(D) HB3 :: 2.115(D) HG2 :: 2.606(D) HG3 :: 2.713(D) HE1 :: 2.069(D) HE2 :: 2.069(D) HE3 :: 2.069(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 :: 120.902(D) Ave N Shift Values>> N :: 120.09(3.57) 1.Q35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.35 K 0.33 E 0.16 R 0.06 I 0.06 M 0.01 C Shift Assignments>> C :: 177.687(D) CA :: 58.739(D) CB :: 28.391(D) CG :: 34.350(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 :: 8.298(D) HA :: 4.176(D) HB2 :: 2.019(D) HB3 :: 2.019(D) HG2 :: 2.387(D) HG3 :: 2.387(D) HE21 :: 7.549(D) HE22 :: 6.859(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 :: 119.300(D) NE2 :: 112.097(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.23 D 0.21 Y 0.2 N 0.03 I 0.02 R 0.02 C Shift Assignments>> C :: 178.282(D) CA :: 56.642(D) CB :: 41.155(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 :: 7.812(D) HA :: 4.451(D) HB2 :: 2.818(D) HB3 :: 2.694(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 :: 120.646(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.397(D) CA :: 64.199(D) CB :: 37.168(D) CG1 :: 28.936(D) CG2 :: 18.258(D) CD1 :: 12.266(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 :: 8.107(D) HA :: 3.680(D) HB :: 2.082(D) HG12 :: 1.214(D) HG13 :: 1.630(D) HG21 :: 0.881(D) HG22 :: 0.881(D) HG23 :: 0.881(D) HD11 :: 0.803(D) HD12 :: 0.803(D) HD13 :: 0.803(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.104(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Q38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.31 Q 0.28 I 0.16 E 0.12 R 0.06 P 0.03 M 0.01 C Shift Assignments>> C :: 177.785(D) CA :: 60.562(D) CB :: 28.376(D) CG :: 34.200(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 :: 8.489(D) HA :: 3.697(D) HB2 :: 2.394(D) HB3 :: 2.105(D) HG2 :: 2.265(D) HG3 :: 2.394(D) HE21 :: 7.572(D) HE22 :: 6.733(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.595(D) NE2 :: 111.722(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.35 K 0.34 E 0.14 R 0.07 I 0.06 M 0.01 C Shift Assignments>> C :: 178.636(D) CA :: 58.978(D) CB :: 28.379(D) CG :: 34.225(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.885(D) HA :: 4.011(D) HB2 :: 2.136(D) HB3 :: 2.205(D) HG2 :: 2.577(D) HG3 :: 2.396(D) HE21 :: 7.540(D) HE22 :: 6.900(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.863(D) NE2 :: 111.981(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.85 R 0.12 G 0.02 C Shift Assignments>> C :: 180.571(D) CA :: 57.851(D) CB :: 42.378(D) CG :: 26.961(D) CD1 :: 24.562(D) CD2 :: 25.496(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 :: 8.167(D) HA :: 4.074(D) HB2 :: 1.803(D) HB3 :: 1.671(D) HG :: 1.610(D) HD11 :: 0.873(D) HD12 :: 0.873(D) HD13 :: 0.873(D) HD21 :: 0.905(D) HD22 :: 0.905(D) HD23 :: 0.905(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 :: 121.259(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 R 0.45 G 0.03 C Shift Assignments>> C :: 178.336(D) CA :: 58.047(D) CB :: 42.316(D) CG :: 26.858(D) CD1 :: 22.899(D) CD2 :: 27.181(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 :: 8.765(D) HA :: 3.947(D) HB2 :: 2.087(D) HB3 :: 1.217(D) HG :: 1.877(D) HD11 :: 0.689(D) HD12 :: 0.689(D) HD13 :: 0.689(D) HD21 :: 0.800(D) HD22 :: 0.800(D) HD23 :: 0.800(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 :: 121.588(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.64 A 0.29 I 0.06 HN Overlap>> 1.A8 1.A8 C Shift Assignments>> C :: 180.632(D) CA :: 55.648(D) CB :: 17.941(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.165(D) HA :: 4.030(D) HB1 :: 1.538(D) HB2 :: 1.538(D) HB3 :: 1.538(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.537(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.69 R 0.28 G 0.01 HN Overlap>> 1.N55 1.N55 C Shift Assignments>> C :: 179.414(D) CA :: 59.479(D) CB :: 32.504(D) CG :: 25.833(D) CD :: 29.446(D) CE :: 42.107(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 :: 8.534(D) HA :: 4.096(D) HB2 :: 1.932(D) HB3 :: 1.932(D) HG2 :: 1.539(D) HG3 :: 1.677(D) HD2 :: 1.666(D) HD3 :: 1.666(D) HE2 :: 2.961(D) HE3 :: 2.961(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.230(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 63.225(D) CB :: 63.169(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 :: 4.205(D) HB2 :: 3.696(D) HB3 :: 4.165(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.510(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.83 R 0.14 C Shift Assignments>> C :: 177.851(D) CA :: 58.519(D) CB :: 41.538(D) CG :: 27.057(D) CD1 :: 26.950(D) CD2 :: 23.337(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 :: 8.051(D) HA :: 3.967(D) HB2 :: 2.110(D) HB3 :: 1.427(D) HG :: 1.497(D) HD11 :: 0.850(D) HD12 :: 0.850(D) HD13 :: 0.850(D) HD21 :: 0.858(D) HD22 :: 0.858(D) HD23 :: 0.858(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.413(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.719(D) CA :: 66.901(D) CB :: 68.910(D) CG2 :: 21.953(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 :: 7.975(D) HA :: 3.813(D) HB :: 4.354(D) HG21 :: 1.326(D) HG22 :: 1.326(D) HG23 :: 1.326(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 :: 114.483(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.27 E 0.26 M 0.07 I 0.04 R 0.01 C Shift Assignments>> C :: 178.443(D) CA :: 58.677(D) CB :: 29.682(D) CG :: 34.560(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 :: 8.439(D) HA :: 4.575(D) HB2 :: 2.184(D) HB3 :: 1.991(D) HG2 :: 2.291(D) HG3 :: 2.291(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.956(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.I11 1.I11 C Shift Assignments>> C :: 177.950(D) CA :: 66.701(D) CB :: 38.158(D) CG1 :: 31.768(D) CG2 :: 17.131(D) CD1 :: 13.639(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 :: 8.699(D) HA :: 3.541(D) HB :: 1.890(D) HG12 :: 1.956(D) HG13 :: 0.755(D) HG21 :: 0.859(D) HG22 :: 0.859(D) HG23 :: 0.859(D) HD11 :: 0.866(D) HD12 :: 0.866(D) HD13 :: 0.866(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.808(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.82 R 0.16 C Shift Assignments>> C :: 179.821(D) CA :: 60.913(D) CB :: 32.227(D) CG :: 25.872(D) CD :: 29.655(D) CE :: 41.603(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 :: 8.139(D) HA :: 3.834(D) HB2 :: 1.859(D) HB3 :: 1.859(D) HG2 :: 1.380(D) HG3 :: 1.703(D) HD2 :: 1.648(D) HD3 :: 1.648(D) HE2 :: 2.843(D) HE3 :: 2.978(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 :: 117.459(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.78 K 0.14 G 0.06 HN Overlap>> 1.L18 1.L18 C Shift Assignments>> C :: 180.014(D) CA :: 59.693(D) CB :: 30.616(D) CG :: 27.363(D) CD :: 42.908(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 :: 8.415(D) HA :: 4.045(D) HB2 :: 2.107(D) HB3 :: 1.961(D) HG2 :: 1.691(D) HG3 :: 1.446(D) HD2 :: 3.369(D) HD3 :: 3.026(D) HE :: 8.190(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.819(D) NE :: 82.522(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.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.45 G 0.39 L 0.14 C Shift Assignments>> C :: 179.624(D) CA :: 57.989(D) CB :: 44.079(D) CG :: 27.843(D) CD1 :: 23.390(D) CD2 :: 27.823(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 :: 8.807(D) HA :: 3.947(D) HB2 :: 2.083(D) HB3 :: 1.299(D) HG :: 1.769(D) HD11 :: 0.804(D) HD12 :: 0.804(D) HD13 :: 0.804(D) HD21 :: 1.015(D) HD22 :: 1.015(D) HD23 :: 1.015(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 :: 121.931(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.68 K 0.28 G 0.03 C Shift Assignments>> C :: 179.509(D) CA :: 60.640(D) CB :: 32.647(D) CG :: 27.202(D) CD :: 30.023(D) CE :: 42.145(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 :: 8.716(D) HA :: 3.967(D) HB2 :: 1.894(D) HB3 :: 1.861(D) HG2 :: 1.382(D) HG3 :: 1.907(D) HD2 :: 1.774(D) HD3 :: 1.665(D) HE2 :: 3.015(D) HE3 :: 2.865(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 :: 120.018(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.62 A 0.33 I 0.03 C Shift Assignments>> C :: 180.810(D) CA :: 55.091(D) CB :: 17.623(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.908(D) HA :: 4.218(D) HB1 :: 1.516(D) HB2 :: 1.516(D) HB3 :: 1.516(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.047(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.37 I 0.03 C Shift Assignments>> C :: 180.008(D) CA :: 54.860(D) CB :: 17.619(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.246(D) HA :: 4.186(D) HB1 :: 1.476(D) HB2 :: 1.476(D) HB3 :: 1.476(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.707(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.5 I 0.13 D 0.12 N 0.09 L 0.07 E 0.04 M 0.01 HN Overlap>> 1.K43 1.K43 C Shift Assignments>> C :: 177.225(D) CA :: 57.078(D) CB :: 38.814(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 :: 8.529(D) HA :: 4.335(D) HB2 :: 3.218(D) HB3 :: 2.753(D) HD21 :: 7.724(D) HD22 :: 6.773(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.221(D) ND2 :: 106.320(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.36 K 0.35 E 0.11 R 0.08 I 0.05 M 0.01 HN Overlap>> 1.L17 1.L17 C Shift Assignments>> C :: 178.433(D) CA :: 58.904(D) CB :: 28.416(D) CG :: 34.066(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 :: 8.160(D) HA :: 4.083(D) HB2 :: 2.132(D) HB3 :: 2.206(D) HG2 :: 2.395(D) HG3 :: 2.533(D) HE21 :: 7.486(D) HE22 :: 6.876(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 :: 119.026(D) NE2 :: 111.634(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.57 A 0.38 I 0.03 C Shift Assignments>> C :: 180.907(D) CA :: 54.991(D) CB :: 17.846(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.743(D) HA :: 4.171(D) HB1 :: 1.505(D) HB2 :: 1.505(D) HB3 :: 1.505(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.024(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 R 0.31 G 0.17 C Shift Assignments>> C :: 179.599(D) CA :: 57.477(D) CB :: 43.620(D) CG :: 27.439(D) CD1 :: 23.277(D) CD2 :: 26.091(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 :: 7.919(D) HA :: 4.116(D) HB2 :: 2.050(D) HB3 :: 1.393(D) HG :: 1.806(D) HD11 :: 0.851(D) HD12 :: 0.851(D) HD13 :: 0.851(D) HD21 :: 0.932(D) HD22 :: 0.932(D) HD23 :: 0.932(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.553(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.6 I 0.22 K 0.08 M 0.04 Q 0.04 HN Overlap>> 1.L14 1.L14 C Shift Assignments>> C :: 178.980(D) CA :: 59.149(D) CB :: 29.840(D) CG :: 36.474(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 :: 8.336(D) HA :: 4.053(D) HB2 :: 2.109(D) HB3 :: 2.049(D) HG2 :: 2.404(D) HG3 :: 2.222(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 :: 120.014(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.39 K 0.36 E 0.1 R 0.08 M 0.03 I 0.01 C Shift Assignments>> C :: 176.961(D) CA :: 57.332(D) CB :: 28.528(D) CG :: 33.976(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 :: 8.013(D) HA :: 4.127(D) HB2 :: 2.142(D) HB3 :: 2.142(D) HG2 :: 2.466(D) HG3 :: 2.514(D) HE21 :: 7.565(D) HE22 :: 6.857(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.684(D) NE2 :: 112.189(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.8 M 0.18 C Shift Assignments>> C :: 178.037(D) CA :: 53.112(D) CB :: 18.773(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.658(D) HA :: 4.290(D) HB1 :: 1.480(D) HB2 :: 1.480(D) HB3 :: 1.480(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.623(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.8 G 0.13 K 0.05 C Shift Assignments>> C :: 176.299(D) CA :: 56.441(D) CB :: 30.677(D) CG :: 26.964(D) CD :: 43.480(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 :: 7.741(D) HA :: 4.319(D) HB2 :: 1.925(D) HB3 :: 1.862(D) HG2 :: 1.709(D) HG3 :: 1.709(D) HD2 :: 3.213(D) HD3 :: 3.213(D) HE :: 7.319(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 :: 118.438(D) NE :: 84.523(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.R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.78 G 0.13 K 0.08 HN Overlap>> 1.D6 1.D6 C Shift Assignments>> C :: 175.379(D) CA :: 56.149(D) CB :: 30.952(D) CG :: 27.187(D) CD :: 43.497(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 :: 8.110(D) HA :: 4.389(D) HB2 :: 1.926(D) HB3 :: 1.811(D) HG2 :: 1.712(D) HG3 :: 1.684(D) HD2 :: 3.216(D) HD3 :: 3.216(D) HE :: 7.264(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 :: 122.186(D) NE :: 84.958(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.E64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.67 M 0.21 I 0.05 Q 0.03 K 0.02 C Shift Assignments>> C :: 181.074(D) CA :: 58.051(D) CB :: 31.135(D) CG :: 36.617(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 :: 7.938(D) HA :: 4.122(D) HB2 :: 2.052(D) HB3 :: 1.906(D) HG2 :: 2.226(D) HG3 :: 2.226(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.946(D) Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 64 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 64 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 64 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 252 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 434 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 72 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 CA = 43.394(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.4437e-01 1.G1 HA2 = 3.974(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.9137e-01 1.G1 HA3 = 3.974(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.4148e-01 1.P2 CA = 63.426(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.4964e-01 1.P2 CB = 32.179(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.8039e-01 1.P2 CG = 27.111(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.5683e-01 1.P2 CD = 49.665(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.0822e-01 1.P2 HA = 4.461(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.5335e-01 1.P2 HB2 = 2.302(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2589e-01 1.P2 HB3 = 1.980(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.5570e-01 1.P2 HG2 = 2.024(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.6172e-01 1.P2 HG3 = 2.024(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.0710e-01 1.P2 HD2 = 3.579(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.3925e-01 1.P2 HD3 = 3.579(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.3665e-01 1.G3 C = 174.050(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2372e-01 1.G3 CA = 45.242(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3576e-01 1.G3 H = 8.637(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3671e-01 1.G3 HA2 = 3.950(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5689e-01 1.G3 HA3 = 3.950(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9251e-01 1.G3 N = 110.094(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.1276e-01 1.S4 C = 174.047(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3903e-01 1.S4 CA = 58.232(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.1363e-01 1.S4 CB = 63.859(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6820e-01 1.S4 H = 8.051(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9792e-01 1.S4 HA = 4.406(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.5323e-01 1.S4 HB2 = 3.772(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.6574e-01 1.S4 HB3 = 3.772(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.7267e-01 1.S4 N = 115.424(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0786e-01 1.Y5 C = 175.271(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.4831e-01 1.Y5 CA = 57.806(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.9729e-01 1.Y5 CB = 38.760(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.9544e-01 1.Y5 CD1 = 133.275(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.6601e-01 1.Y5 CE1 = 118.160(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.4674e-01 1.Y5 H = 8.225(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.9646e-01 1.Y5 HA = 4.562(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.0335e-01 1.Y5 HB2 = 3.030(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.4569e-01 1.Y5 HB3 = 2.895(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.8785e-01 1.Y5 HD1 = 7.071(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.3835e-01 1.Y5 HD2 = 7.071(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.3835e-01 1.Y5 HE1 = 6.785(D), Expected = 6.70, Std = 0.2300, ChiSquare = 7.1171e-01 1.Y5 HE2 = 6.785(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.4436e-01 1.Y5 N = 121.906(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.4140e-01 1.D6 C = 175.704(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.9084e-01 1.D6 CA = 54.371(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7513e-01 1.D6 CB = 41.293(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9877e-01 1.D6 H = 8.134(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.6155e-01 1.D6 HA = 4.471(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0999e-01 1.D6 HB2 = 2.630(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.2923e-01 1.D6 HB3 = 2.552(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.9971e-01 1.D6 N = 122.208(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.8649e-01 1.A7 C = 176.931(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.0408e-01 1.A7 CA = 52.662(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.0923e-01 1.A7 CB = 19.019(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9608e-01 1.A7 H = 8.018(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6164e-01 1.A7 HA = 4.161(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2198e-01 1.A7 HB1 = 1.352(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9386e-01 1.A7 HB2 = 1.352(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9386e-01 1.A7 HB3 = 1.352(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9386e-01 1.A7 N = 123.250(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9549e-01 1.A8 C = 177.662(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.7079e-01 1.A8 CA = 51.910(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.3446e-01 1.A8 CB = 19.175(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2816e-01 1.A8 H = 8.097(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6370e-01 1.A8 HA = 4.306(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.1674e-01 1.A8 HB1 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A8 HB2 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A8 HB3 = 1.330(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A8 N = 121.483(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2166e-01 1.L9 C = 182.382(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.4647e-03 1.L9 CA = 53.353(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8718e-01 1.L9 CB = 42.333(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9024e-01 1.L9 CG = 27.039(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1386e-01 1.L9 CD1 = 23.350(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.8889e-01 1.L9 CD2 = 25.571(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.7094e-01 1.L9 H = 7.795(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.0335e-01 1.L9 HA = 4.498(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0489e-01 1.L9 HB2 = 1.622(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.7185e-01 1.L9 HB3 = 1.397(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.3260e-01 1.L9 HG = 1.732(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.0112e-01 1.L9 HD11 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L9 HD12 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L9 HD13 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L9 HD21 = 0.899(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.6006e-01 1.L9 HD22 = 0.899(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.6006e-01 1.L9 HD23 = 0.899(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.6006e-01 1.L9 N = 122.612(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4710e-01 1.P10 CA = 62.565(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.1476e-01 1.P10 CB = 32.617(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.1569e-01 1.P10 CG = 28.091(D), Expected = 27.17, Std = 1.0900, ChiSquare = 3.9814e-01 1.P10 CD = 50.447(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.9793e-01 1.P10 HA = 4.512(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.3431e-01 1.P10 HB2 = 2.423(D), Expected = 2.08, Std = 0.3500, ChiSquare = 3.2709e-01 1.P10 HB3 = 2.086(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.1119e-01 1.P10 HG2 = 2.086(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.1481e-01 1.P10 HG3 = 2.086(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.7300e-01 1.P10 HD2 = 3.613(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.1581e-01 1.P10 HD3 = 3.872(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.0171e-01 1.I11 C = 177.472(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.9823e-01 1.I11 CA = 65.179(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8295e-01 1.I11 CB = 38.001(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.5551e-01 1.I11 CG1 = 29.937(D), Expected = 27.71, Std = 1.6800, ChiSquare = 1.8497e-01 1.I11 CG2 = 17.002(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.9784e-01 1.I11 CD1 = 13.610(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.1417e-01 1.I11 H = 8.712(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.2524e-01 1.I11 HA = 3.703(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.9433e-01 1.I11 HB = 1.860(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.8265e-01 1.I11 HG12 = 1.624(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.8979e-01 1.I11 HG13 = 1.079(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.8660e-01 1.I11 HG21 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I11 HG22 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I11 HG23 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I11 HD11 = 0.918(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1182e-01 1.I11 HD12 = 0.918(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1182e-01 1.I11 HD13 = 0.918(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1182e-01 1.I11 N = 120.751(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.6843e-01 1.D12 C = 178.602(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.0829e-01 1.D12 CA = 57.321(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.9495e-01 1.D12 CB = 39.503(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.9533e-01 1.D12 H = 8.874(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.3084e-01 1.D12 HA = 4.316(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.9186e-01 1.D12 HB2 = 2.696(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2645e-01 1.D12 HB3 = 2.631(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.1751e-01 1.D12 N = 120.516(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7231e-01 1.E13 C = 178.803(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.2155e-01 1.E13 CA = 59.059(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.0538e-01 1.E13 CB = 30.013(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.9861e-01 1.E13 CG = 36.288(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.8110e-01 1.E13 H = 7.450(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.3582e-01 1.E13 HA = 4.198(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.9908e-01 1.E13 HB2 = 2.010(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.6202e-01 1.E13 HB3 = 2.068(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.3451e-01 1.E13 HG2 = 2.297(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.9770e-01 1.E13 HG3 = 2.240(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.6375e-01 1.E13 N = 121.987(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.0510e-01 1.L14 C = 178.757(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7217e-01 1.L14 CA = 58.155(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3399e-01 1.L14 CB = 43.323(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9000e-01 1.L14 CG = 27.145(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.4003e-01 1.L14 CD1 = 24.534(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.0688e-01 1.L14 CD2 = 26.307(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.8429e-01 1.L14 H = 8.271(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4971e-01 1.L14 HA = 3.960(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4370e-01 1.L14 HB2 = 1.817(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.4264e-01 1.L14 HB3 = 1.363(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.6276e-01 1.L14 HG = 1.591(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.0610e-01 1.L14 HD11 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L14 HD12 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L14 HD13 = 0.886(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2717e-01 1.L14 HD21 = 0.976(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9628e-01 1.L14 HD22 = 0.976(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9628e-01 1.L14 HD23 = 0.976(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9628e-01 1.L14 N = 120.036(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.4000e-01 1.S15 C = 178.766(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.5932e-02 1.S15 CA = 62.164(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6159e-02 1.S15 CB = 62.538(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.9382e-01 1.S15 H = 8.593(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.9576e-01 1.S15 HA = 4.027(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.5742e-01 1.S15 HB2 = 3.956(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.6113e-01 1.S15 HB3 = 3.792(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.2991e-01 1.S15 N = 113.209(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.8297e-01 1.A16 C = 180.632(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7454e-01 1.A16 CA = 55.377(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5856e-01 1.A16 CB = 18.002(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.8176e-01 1.A16 H = 7.353(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5805e-01 1.A16 HA = 4.092(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.0260e-01 1.A16 HB1 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 1.A16 HB2 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 1.A16 HB3 = 1.515(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2568e-01 1.A16 N = 123.175(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.8760e-01 1.L17 C = 180.321(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.2506e-02 1.L17 CA = 57.879(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8889e-01 1.L17 CB = 42.396(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6351e-01 1.L17 CG = 26.732(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.6519e-01 1.L17 CD1 = 22.456(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.5448e-01 1.L17 CD2 = 25.771(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.1137e-01 1.L17 H = 8.069(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0437e-01 1.L17 HA = 4.060(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.8013e-01 1.L17 HB2 = 1.968(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.9237e-01 1.L17 HB3 = 1.450(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.4583e-01 1.L17 HG = 1.887(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.5328e-01 1.L17 HD11 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 1.L17 HD12 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 1.L17 HD13 = 0.871(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6564e-01 1.L17 HD21 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L17 HD22 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L17 HD23 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L17 N = 119.068(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7405e-01 1.L18 C = 178.369(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.8614e-01 1.L18 CA = 58.170(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3124e-01 1.L18 CB = 42.475(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3006e-01 1.L18 CG = 28.348(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.5403e-01 1.L18 CD1 = 25.071(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.2528e-01 1.L18 CD2 = 25.227(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.8872e-01 1.L18 H = 8.506(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.7112e-01 1.L18 HA = 4.001(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9731e-01 1.L18 HB2 = 1.835(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.0812e-01 1.L18 HB3 = 1.587(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.5236e-01 1.L18 HG = 1.587(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.1550e-01 1.L18 HD11 = 0.880(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L18 HD12 = 0.880(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L18 HD13 = 0.880(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4244e-01 1.L18 HD21 = 0.901(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5542e-01 1.L18 HD22 = 0.901(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5542e-01 1.L18 HD23 = 0.901(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5542e-01 1.L18 N = 121.777(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.8302e-01 1.R19 C = 179.275(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.5815e-01 1.R19 CA = 60.708(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8239e-02 1.R19 CB = 29.749(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.0329e-01 1.R19 CG = 29.558(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.0387e-02 1.R19 CD = 43.482(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1443e-01 1.R19 H = 8.344(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.6462e-01 1.R19 HA = 3.853(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.3118e-01 1.R19 HB2 = 1.912(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.5138e-01 1.R19 HB3 = 1.912(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.8723e-01 1.R19 HG2 = 1.543(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.2034e-01 1.R19 HG3 = 1.543(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.9175e-01 1.R19 HD2 = 3.157(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.7748e-01 1.R19 HD3 = 3.098(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.9386e-01 1.R19 HE = 7.265(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.3032e-01 1.R19 N = 118.275(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.9262e-01 1.R19 NE = 84.892(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.7607e-01 1.Q20 C = 179.319(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.2281e-01 1.Q20 CA = 58.758(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.0658e-01 1.Q20 CB = 28.495(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.0256e-01 1.Q20 CG = 34.074(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.7727e-01 1.Q20 H = 8.010(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.2189e-01 1.Q20 HA = 4.080(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.6587e-01 1.Q20 HB2 = 2.186(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.8644e-01 1.Q20 HB3 = 2.186(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.5328e-01 1.Q20 HG2 = 2.473(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.7094e-01 1.Q20 HG3 = 2.375(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.6944e-01 1.Q20 HE21 = 7.441(D), Expected = 7.24, Std = 0.4500, ChiSquare = 6.5512e-01 1.Q20 HE22 = 6.799(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.1548e-01 1.Q20 N = 118.174(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.3360e-01 1.Q20 NE2 = 111.129(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.6660e-01 1.E21 C = 177.722(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.6217e-01 1.E21 CA = 57.988(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.4926e-01 1.E21 CB = 29.811(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.0789e-01 1.E21 CG = 35.984(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.1568e-01 1.E21 H = 8.084(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7672e-01 1.E21 HA = 3.945(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.5694e-01 1.E21 HB2 = 2.166(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.8691e-01 1.E21 HB3 = 2.042(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.2113e-01 1.E21 HG2 = 2.335(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.5692e-01 1.E21 HG3 = 2.028(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.1293e-01 1.E21 N = 119.905(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.2601e-01 1.M22 C = 176.241(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.7672e-01 1.M22 CA = 56.111(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.9964e-01 1.M22 CB = 34.192(D), Expected = 32.99, Std = 2.2400, ChiSquare = 5.9154e-01 1.M22 CG = 32.824(D), Expected = 32.01, Std = 1.2400, ChiSquare = 5.1153e-01 1.M22 CE = 17.393(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.3802e-01 1.M22 H = 7.670(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.2544e-01 1.M22 HA = 4.439(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.5182e-01 1.M22 HB2 = 2.107(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.2084e-01 1.M22 HB3 = 2.107(D), Expected = 1.99, Std = 0.3400, ChiSquare = 7.3076e-01 1.M22 HG2 = 2.393(D), Expected = 2.42, Std = 0.3500, ChiSquare = 9.3851e-01 1.M22 HG3 = 2.681(D), Expected = 2.39, Std = 0.3800, ChiSquare = 4.4380e-01 1.M22 HE1 = 1.937(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.1862e-01 1.M22 HE2 = 1.937(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.1862e-01 1.M22 HE3 = 1.937(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.1862e-01 1.M22 N = 114.152(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.6251e-02 1.G23 C = 173.854(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9321e-01 1.G23 CA = 45.971(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.4305e-01 1.G23 H = 7.777(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.9490e-01 1.G23 HA2 = 3.810(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.6543e-01 1.G23 HA3 = 4.060(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.6543e-01 1.G23 N = 108.761(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1430e-01 1.D24 C = 175.685(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.8285e-01 1.D24 CA = 53.651(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.0877e-01 1.D24 CB = 42.273(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.8986e-01 1.D24 H = 8.174(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.1461e-01 1.D24 HA = 4.674(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.9294e-01 1.D24 HB2 = 2.653(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.9664e-01 1.D24 HB3 = 2.440(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.3204e-01 1.D24 N = 120.477(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6425e-01 1.D25 C = 177.167(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.6118e-01 1.D25 CA = 54.076(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.6230e-01 1.D25 CB = 41.169(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5841e-01 1.D25 H = 8.387(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9438e-01 1.D25 HA = 4.571(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.5265e-01 1.D25 HB2 = 2.717(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.9079e-01 1.D25 HB3 = 2.642(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4874e-01 1.D25 N = 122.805(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.7665e-01 1.G26 C = 175.071(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.2293e-01 1.G26 CA = 45.699(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.9452e-01 1.G26 H = 8.558(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.2576e-01 1.G26 HA2 = 3.939(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3323e-01 1.G26 HA3 = 3.939(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.1605e-01 1.G26 N = 109.384(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.4109e-01 1.G27 C = 174.850(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.0217e-01 1.G27 CA = 45.462(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3339e-01 1.G27 H = 8.390(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2645e-01 1.G27 HA2 = 3.936(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2678e-01 1.G27 HA3 = 3.936(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.2249e-01 1.G27 N = 108.592(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8059e-01 1.G28 C = 174.430(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6580e-01 1.G28 CA = 45.282(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5953e-01 1.G28 H = 8.364(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5828e-01 1.G28 HA2 = 3.984(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.6982e-01 1.G28 HA3 = 3.984(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2040e-01 1.G28 N = 108.836(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2937e-01 1.S29 CA = 58.549(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3416e-01 1.S29 CB = 64.102(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.3831e-01 1.S29 H = 8.412(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2297e-01 1.S29 HA = 4.467(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7407e-01 1.S29 HB2 = 3.893(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.5853e-01 1.S29 HB3 = 3.854(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.8818e-01 1.S29 N = 115.763(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8323e-01 1.G30 C = 174.804(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.1932e-01 1.G30 CA = 45.477(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.2449e-01 1.G30 H = 8.605(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.7224e-01 1.G30 HA2 = 3.966(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.9137e-01 1.G30 HA3 = 3.966(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.5843e-01 1.G30 N = 111.119(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0809e-01 1.G31 CA = 45.542(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8607e-01 1.G31 H = 8.400(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1424e-01 1.G31 HA2 = 3.949(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5474e-01 1.G31 HA3 = 3.949(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9464e-01 1.G31 N = 109.044(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.7150e-01 1.G32 C = 174.365(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.9232e-01 1.G32 CA = 45.396(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.7262e-01 1.G32 H = 8.632(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4221e-01 1.G32 HA2 = 3.984(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.6982e-01 1.G32 HA3 = 3.984(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2040e-01 1.G32 N = 109.378(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.3986e-01 1.S33 C = 175.282(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.0032e-01 1.S33 CA = 58.369(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.6535e-01 1.S33 CB = 64.762(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.1569e-01 1.S33 H = 8.371(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7742e-01 1.S33 HA = 4.502(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.5614e-01 1.S33 HB2 = 3.981(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.8621e-01 1.S33 HB3 = 4.145(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.7457e-01 1.S33 N = 116.076(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.5379e-01 1.M34 C = 177.950(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.9706e-01 1.M34 CA = 57.273(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.0200e-01 1.M34 CB = 31.343(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.6218e-01 1.M34 CG = 32.331(D), Expected = 32.01, Std = 1.2400, ChiSquare = 7.9573e-01 1.M34 CE = 16.889(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.0880e-01 1.M34 H = 8.861(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.1650e-01 1.M34 HA = 4.376(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.4353e-01 1.M34 HB2 = 2.055(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.4139e-01 1.M34 HB3 = 2.115(D), Expected = 1.99, Std = 0.3400, ChiSquare = 7.1314e-01 1.M34 HG2 = 2.606(D), Expected = 2.42, Std = 0.3500, ChiSquare = 5.9512e-01 1.M34 HG3 = 2.713(D), Expected = 2.39, Std = 0.3800, ChiSquare = 3.9533e-01 1.M34 HE1 = 2.069(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9718e-01 1.M34 HE2 = 2.069(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9718e-01 1.M34 HE3 = 2.069(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9718e-01 1.M34 N = 120.902(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.2007e-01 1.Q35 C = 177.687(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.8009e-01 1.Q35 CA = 58.739(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.1080e-01 1.Q35 CB = 28.391(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.6065e-01 1.Q35 CG = 34.350(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.9505e-01 1.Q35 H = 8.298(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.9482e-01 1.Q35 HA = 4.176(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.3083e-01 1.Q35 HB2 = 2.019(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.0132e-01 1.Q35 HB3 = 2.019(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.9715e-01 1.Q35 HG2 = 2.387(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.0402e-01 1.Q35 HG3 = 2.387(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.3802e-01 1.Q35 HE21 = 7.549(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.9229e-01 1.Q35 HE22 = 6.859(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.1443e-01 1.Q35 N = 119.300(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.6982e-01 1.Q35 NE2 = 112.097(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.9500e-01 1.D36 C = 178.282(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.8218e-01 1.D36 CA = 56.642(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.3626e-01 1.D36 CB = 41.155(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.6520e-01 1.D36 H = 7.812(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.9055e-01 1.D36 HA = 4.451(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.6402e-01 1.D36 HB2 = 2.818(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.0623e-01 1.D36 HB3 = 2.694(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.0335e-01 1.D36 N = 120.646(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9917e-01 1.I37 C = 177.397(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.2040e-01 1.I37 CA = 64.199(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.3402e-01 1.I37 CB = 37.168(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.6921e-01 1.I37 CG1 = 28.936(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.6554e-01 1.I37 CG2 = 18.258(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.9245e-01 1.I37 CD1 = 12.266(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.8580e-01 1.I37 H = 8.107(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.9918e-01 1.I37 HA = 3.680(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.7193e-01 1.I37 HB = 2.082(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.9770e-01 1.I37 HG12 = 1.214(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.6894e-01 1.I37 HG13 = 1.630(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.8319e-01 1.I37 HG21 = 0.881(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I37 HG22 = 0.881(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I37 HG23 = 0.881(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I37 HD11 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I37 HD12 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I37 HD13 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I37 N = 121.104(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.3371e-01 1.Q38 C = 177.785(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.4940e-01 1.Q38 CA = 60.562(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.2123e-02 1.Q38 CB = 28.376(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.5469e-01 1.Q38 CG = 34.200(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.9181e-01 1.Q38 H = 8.489(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.4844e-01 1.Q38 HA = 3.697(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.9282e-01 1.Q38 HB2 = 2.394(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.6882e-01 1.Q38 HB3 = 2.105(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.6145e-01 1.Q38 HG2 = 2.265(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.3859e-01 1.Q38 HG3 = 2.394(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.1988e-01 1.Q38 HE21 = 7.572(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.6065e-01 1.Q38 HE22 = 6.733(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.1423e-01 1.Q38 N = 120.595(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.4474e-01 1.Q38 NE2 = 111.722(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.3143e-01 1.Q39 C = 178.636(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.3294e-01 1.Q39 CA = 58.978(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.6049e-01 1.Q39 CB = 28.379(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.5588e-01 1.Q39 CG = 34.225(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.7528e-01 1.Q39 H = 7.885(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.7017e-01 1.Q39 HA = 4.011(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.5611e-01 1.Q39 HB2 = 2.136(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.3085e-01 1.Q39 HB3 = 2.205(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.0880e-01 1.Q39 HG2 = 2.577(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.4117e-01 1.Q39 HG3 = 2.396(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.1473e-01 1.Q39 HE21 = 7.540(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.0499e-01 1.Q39 HE22 = 6.900(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.8506e-01 1.Q39 N = 116.863(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.0044e-01 1.Q39 NE2 = 111.981(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.4854e-01 1.L40 C = 180.571(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0516e-02 1.L40 CA = 57.851(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9491e-01 1.L40 CB = 42.378(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7115e-01 1.L40 CG = 26.961(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.6930e-01 1.L40 CD1 = 24.562(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2084e-01 1.L40 CD2 = 25.496(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.9500e-01 1.L40 H = 8.167(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2279e-01 1.L40 HA = 4.074(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.0069e-01 1.L40 HB2 = 1.803(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.7027e-01 1.L40 HB3 = 1.671(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.7489e-01 1.L40 HG = 1.610(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.6187e-01 1.L40 HD11 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L40 HD12 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L40 HD13 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L40 HD21 = 0.905(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4621e-01 1.L40 HD22 = 0.905(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4621e-01 1.L40 HD23 = 0.905(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4621e-01 1.L40 N = 121.259(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.7753e-01 1.L41 C = 178.336(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.9663e-01 1.L41 CA = 58.047(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5452e-01 1.L41 CB = 42.316(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9745e-01 1.L41 CG = 26.858(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.4347e-01 1.L41 CD1 = 22.899(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.5209e-01 1.L41 CD2 = 27.181(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.5510e-02 1.L41 H = 8.765(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.1046e-01 1.L41 HA = 3.947(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2742e-01 1.L41 HB2 = 2.087(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.6063e-01 1.L41 HB3 = 1.217(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.9997e-01 1.L41 HG = 1.877(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.6609e-01 1.L41 HD11 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L41 HD12 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L41 HD13 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L41 HD21 = 0.800(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L41 HD22 = 0.800(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L41 HD23 = 0.800(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L41 N = 121.588(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4440e-01 1.A42 C = 180.632(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7454e-01 1.A42 CA = 55.648(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.0527e-01 1.A42 CB = 17.941(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.5912e-01 1.A42 H = 8.165(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5348e-01 1.A42 HA = 4.030(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.0116e-01 1.A42 HB1 = 1.538(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6963e-01 1.A42 HB2 = 1.538(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6963e-01 1.A42 HB3 = 1.538(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6963e-01 1.A42 N = 121.537(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.3247e-01 1.K43 C = 179.414(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.6544e-01 1.K43 CA = 59.479(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.5033e-01 1.K43 CB = 32.504(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7235e-01 1.K43 CG = 25.833(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.0399e-01 1.K43 CD = 29.446(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.5271e-01 1.K43 CE = 42.107(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.9129e-01 1.K43 H = 8.534(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.6642e-01 1.K43 HA = 4.096(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.9251e-01 1.K43 HB2 = 1.932(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.4319e-01 1.K43 HB3 = 1.932(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.7702e-01 1.K43 HG2 = 1.539(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.1569e-01 1.K43 HG3 = 1.677(D), Expected = 1.35, Std = 0.2800, ChiSquare = 2.4286e-01 1.K43 HD2 = 1.666(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.9907e-01 1.K43 HD3 = 1.666(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6418e-01 1.K43 HE2 = 2.961(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2915e-01 1.K43 HE3 = 2.961(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.9872e-01 1.K43 N = 119.230(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2927e-01 1.S44 CA = 63.225(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.9531e-02 1.S44 CB = 63.169(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.6985e-01 1.S44 H = 8.379(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6674e-01 1.S44 HA = 4.205(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.9177e-01 1.S44 HB2 = 3.696(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.6173e-01 1.S44 HB3 = 4.165(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.4334e-01 1.S44 N = 117.510(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2676e-01 1.L45 C = 177.851(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.6367e-01 1.L45 CA = 58.519(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7350e-01 1.L45 CB = 41.538(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.8134e-01 1.L45 CG = 27.057(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.0118e-01 1.L45 CD1 = 26.950(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.6076e-01 1.L45 CD2 = 23.337(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.7491e-01 1.L45 H = 8.051(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8302e-01 1.L45 HA = 3.967(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5261e-01 1.L45 HB2 = 2.110(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.4140e-01 1.L45 HB3 = 1.427(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.9615e-01 1.L45 HG = 1.497(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.6858e-01 1.L45 HD11 = 0.850(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L45 HD12 = 0.850(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L45 HD13 = 0.850(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L45 HD21 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L45 HD22 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L45 HD23 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L45 N = 122.413(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.8724e-01 1.T46 C = 176.719(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.1569e-01 1.T46 CA = 66.901(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.0710e-02 1.T46 CB = 68.910(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.1492e-01 1.T46 CG2 = 21.953(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.1656e-01 1.T46 H = 7.975(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.6907e-01 1.T46 HA = 3.813(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.7768e-01 1.T46 HB = 4.354(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.7713e-01 1.T46 HG21 = 1.326(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1869e-01 1.T46 HG22 = 1.326(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1869e-01 1.T46 HG23 = 1.326(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1869e-01 1.T46 N = 114.483(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4362e-01 1.E47 C = 178.443(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.1986e-01 1.E47 CA = 58.677(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.1616e-01 1.E47 CB = 29.682(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4876e-01 1.E47 CG = 34.560(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.9274e-01 1.E47 H = 8.439(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.5343e-01 1.E47 HA = 4.575(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.2796e-01 1.E47 HB2 = 2.184(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.3483e-01 1.E47 HB3 = 1.991(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.9653e-01 1.E47 HG2 = 2.291(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.2034e-01 1.E47 HG3 = 2.291(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.5216e-01 1.E47 N = 123.956(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.4504e-01 1.I48 C = 177.950(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.7406e-01 1.I48 CA = 66.701(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.7482e-02 1.I48 CB = 38.158(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.1525e-01 1.I48 CG1 = 31.768(D), Expected = 27.71, Std = 1.6800, ChiSquare = 1.5715e-02 1.I48 CG2 = 17.131(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.6923e-01 1.I48 CD1 = 13.639(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.0041e-01 1.I48 H = 8.699(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.3778e-01 1.I48 HA = 3.541(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.5384e-01 1.I48 HB = 1.890(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.0446e-01 1.I48 HG12 = 1.956(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.1028e-02 1.I48 HG13 = 0.755(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.8870e-01 1.I48 HG21 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I48 HG22 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I48 HG23 = 0.859(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.4168e-01 1.I48 HD11 = 0.866(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2128e-01 1.I48 HD12 = 0.866(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2128e-01 1.I48 HD13 = 0.866(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2128e-01 1.I48 N = 120.808(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7892e-01 1.K49 C = 179.821(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.1172e-01 1.K49 CA = 60.913(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.1646e-02 1.K49 CB = 32.227(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5178e-01 1.K49 CG = 25.872(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.8483e-01 1.K49 CD = 29.655(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.1989e-01 1.K49 CE = 41.603(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.2634e-01 1.K49 H = 8.139(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.3226e-01 1.K49 HA = 3.834(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.2173e-01 1.K49 HB2 = 1.859(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.5200e-01 1.K49 HB3 = 1.859(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.5940e-01 1.K49 HG2 = 1.380(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.6932e-01 1.K49 HG3 = 1.703(D), Expected = 1.35, Std = 0.2800, ChiSquare = 2.0741e-01 1.K49 HD2 = 1.648(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.6287e-01 1.K49 HD3 = 1.648(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.2729e-01 1.K49 HE2 = 2.843(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.8528e-01 1.K49 HE3 = 2.978(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.3386e-01 1.K49 N = 117.459(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.4083e-01 1.R50 C = 180.014(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.5837e-02 1.R50 CA = 59.693(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0574e-01 1.R50 CB = 30.616(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.6339e-01 1.R50 CG = 27.363(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.9854e-01 1.R50 CD = 42.908(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.7460e-01 1.R50 H = 8.415(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.7420e-01 1.R50 HA = 4.045(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.7934e-01 1.R50 HB2 = 2.107(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.4037e-01 1.R50 HB3 = 1.961(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.7285e-01 1.R50 HG2 = 1.691(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.5405e-01 1.R50 HG3 = 1.446(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.4583e-01 1.R50 HD2 = 3.369(D), Expected = 3.12, Std = 0.2400, ChiSquare = 2.9950e-01 1.R50 HD3 = 3.026(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.7594e-01 1.R50 HE = 8.190(D), Expected = 7.40, Std = 0.6300, ChiSquare = 2.0985e-01 1.R50 N = 121.819(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.8186e-01 1.R50 NE = 82.522(D), Expected = 84.63, Std = 1.6800, ChiSquare = 2.0956e-01 1.L51 C = 179.624(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8342e-01 1.L51 CA = 57.989(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6605e-01 1.L51 CB = 44.079(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.4673e-01 1.L51 CG = 27.843(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.3386e-01 1.L51 CD1 = 23.390(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.0289e-01 1.L51 CD2 = 27.823(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.6459e-02 1.L51 H = 8.807(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7471e-01 1.L51 HA = 3.947(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2742e-01 1.L51 HB2 = 2.083(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.6417e-01 1.L51 HB3 = 1.299(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.3929e-01 1.L51 HG = 1.769(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.3254e-01 1.L51 HD11 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L51 HD12 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L51 HD13 = 0.804(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L51 HD21 = 1.015(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L51 HD22 = 1.015(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L51 HD23 = 1.015(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L51 N = 121.931(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.8548e-01 1.K52 C = 179.509(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.5143e-01 1.K52 CA = 60.640(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.3489e-02 1.K52 CB = 32.647(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.3597e-01 1.K52 CG = 27.202(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.0755e-02 1.K52 CD = 30.023(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.2499e-01 1.K52 CE = 42.145(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.5582e-01 1.K52 H = 8.716(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.8067e-01 1.K52 HA = 3.967(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.9105e-01 1.K52 HB2 = 1.894(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.4839e-01 1.K52 HB3 = 1.861(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.5405e-01 1.K52 HG2 = 1.382(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.6319e-01 1.K52 HG3 = 1.907(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.6670e-02 1.K52 HD2 = 1.774(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.5600e-01 1.K52 HD3 = 1.665(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6765e-01 1.K52 HE2 = 3.015(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.1707e-01 1.K52 HE3 = 2.865(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.2198e-01 1.K52 N = 120.018(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.8428e-01 1.A53 C = 180.810(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.4950e-01 1.A53 CA = 55.091(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2445e-01 1.A53 CB = 17.623(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.4850e-01 1.A53 H = 7.908(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2649e-01 1.A53 HA = 4.218(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2395e-01 1.A53 HB1 = 1.516(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A53 HB2 = 1.516(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A53 HB3 = 1.516(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.2317e-01 1.A53 N = 122.047(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3824e-01 1.A54 C = 180.008(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.8697e-01 1.A54 CA = 54.860(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.8502e-01 1.A54 CB = 17.619(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.4719e-01 1.A54 H = 8.246(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3889e-01 1.A54 HA = 4.186(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.6644e-01 1.A54 HB1 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A54 HB2 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A54 HB3 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A54 N = 122.707(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8255e-01 1.N55 C = 177.225(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.7475e-01 1.N55 CA = 57.078(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.9848e-02 1.N55 CB = 38.814(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.4151e-01 1.N55 H = 8.529(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.6418e-01 1.N55 HA = 4.335(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.5208e-01 1.N55 HB2 = 3.218(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.8813e-01 1.N55 HB3 = 2.753(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9275e-01 1.N55 HD21 = 7.724(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.3588e-01 1.N55 HD22 = 6.773(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.5387e-01 1.N55 N = 119.221(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.4244e-01 1.N55 ND2 = 106.320(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.9340e-03 1.Q56 C = 178.433(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7628e-01 1.Q56 CA = 58.904(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.7543e-01 1.Q56 CB = 28.416(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.7064e-01 1.Q56 CG = 34.066(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.8280e-01 1.Q56 H = 8.160(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.1900e-01 1.Q56 HA = 4.083(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7084e-01 1.Q56 HB2 = 2.132(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.4291e-01 1.Q56 HB3 = 2.206(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.0651e-01 1.Q56 HG2 = 2.395(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.8118e-01 1.Q56 HG3 = 2.533(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.0207e-01 1.Q56 HE21 = 7.486(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.8461e-01 1.Q56 HE22 = 6.876(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.4346e-01 1.Q56 N = 119.026(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.1033e-01 1.Q56 NE2 = 111.634(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.9087e-01 1.A57 C = 180.907(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.3705e-01 1.A57 CA = 54.991(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.4987e-01 1.A57 CB = 17.846(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2473e-01 1.A57 H = 7.743(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.4626e-01 1.A57 HA = 4.171(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3970e-01 1.A57 HB1 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A57 HB2 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A57 HB3 = 1.505(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5107e-01 1.A57 N = 121.024(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.3318e-01 1.L58 C = 179.599(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8761e-01 1.L58 CA = 57.477(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.8330e-01 1.L58 CB = 43.620(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8592e-01 1.L58 CG = 27.439(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.4911e-01 1.L58 CD1 = 23.277(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.6412e-01 1.L58 CD2 = 26.091(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.2991e-01 1.L58 H = 7.919(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3232e-01 1.L58 HA = 4.116(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.6426e-01 1.L58 HB2 = 2.050(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.9562e-01 1.L58 HB3 = 1.393(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.2425e-01 1.L58 HG = 1.806(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6974e-01 1.L58 HD11 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L58 HD12 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L58 HD13 = 0.851(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1831e-01 1.L58 HD21 = 0.932(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.8608e-01 1.L58 HD22 = 0.932(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.8608e-01 1.L58 HD23 = 0.932(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.8608e-01 1.L58 N = 119.553(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5416e-01 1.E59 C = 178.980(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.7923e-01 1.E59 CA = 59.149(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.8151e-01 1.E59 CB = 29.840(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.2127e-01 1.E59 CG = 36.474(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.5969e-01 1.E59 H = 8.336(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.9189e-01 1.E59 HA = 4.053(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3088e-01 1.E59 HB2 = 2.109(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.7170e-01 1.E59 HB3 = 2.049(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.9755e-01 1.E59 HG2 = 2.404(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.2341e-01 1.E59 HG3 = 2.222(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9872e-01 1.E59 N = 120.014(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5048e-01 1.Q60 C = 176.961(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.3850e-01 1.Q60 CA = 57.332(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.2178e-01 1.Q60 CB = 28.528(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.1605e-01 1.Q60 CG = 33.976(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.4571e-01 1.Q60 H = 8.013(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.2570e-01 1.Q60 HA = 4.127(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.4518e-01 1.Q60 HB2 = 2.142(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.1287e-01 1.Q60 HB3 = 2.142(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.6304e-01 1.Q60 HG2 = 2.466(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.8869e-01 1.Q60 HG3 = 2.514(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.3987e-01 1.Q60 HE21 = 7.565(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.7016e-01 1.Q60 HE22 = 6.857(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.1104e-01 1.Q60 N = 117.684(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.4002e-01 1.Q60 NE2 = 112.189(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.5286e-01 1.A61 C = 178.037(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.8911e-01 1.A61 CA = 53.112(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.8872e-01 1.A61 CB = 18.773(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.9696e-01 1.A61 H = 7.658(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.6635e-01 1.A61 HA = 4.290(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4564e-01 1.A61 HB1 = 1.480(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.A61 HB2 = 1.480(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.A61 HB3 = 1.480(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1707e-01 1.A61 N = 121.623(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.4986e-01 1.R62 C = 176.299(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.5639e-01 1.R62 CA = 56.441(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8675e-01 1.R62 CB = 30.677(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8997e-01 1.R62 CG = 26.964(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.3757e-01 1.R62 CD = 43.480(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1613e-01 1.R62 H = 7.741(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.1334e-01 1.R62 HA = 4.319(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.6705e-01 1.R62 HB2 = 1.925(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.1707e-01 1.R62 HB3 = 1.862(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.1564e-01 1.R62 HG2 = 1.709(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.0668e-01 1.R62 HG3 = 1.709(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.6006e-01 1.R62 HD2 = 3.213(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.9839e-01 1.R62 HD3 = 3.213(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.6384e-01 1.R62 HE = 7.319(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.9770e-01 1.R62 N = 118.438(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.2097e-01 1.R62 NE = 84.523(D), Expected = 84.63, Std = 1.6800, ChiSquare = 9.4922e-01 1.R63 C = 175.379(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.1154e-01 1.R63 CA = 56.149(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.8806e-01 1.R63 CB = 30.952(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9047e-01 1.R63 CG = 27.187(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.8471e-01 1.R63 CD = 43.497(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.0175e-01 1.R63 H = 8.110(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3124e-01 1.R63 HA = 4.389(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.4658e-01 1.R63 HB2 = 1.926(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.1447e-01 1.R63 HB3 = 1.811(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.5547e-01 1.R63 HG2 = 1.712(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.9894e-01 1.R63 HG3 = 1.684(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.1951e-01 1.R63 HD2 = 3.216(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.8916e-01 1.R63 HD3 = 3.216(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.5549e-01 1.R63 HE = 7.264(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.2909e-01 1.R63 N = 122.186(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.0645e-01 1.R63 NE = 84.958(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.4521e-01 1.E64 C = 181.074(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.1092e-02 1.E64 CA = 58.051(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.2652e-01 1.E64 CB = 31.135(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.1307e-01 1.E64 CG = 36.617(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.7007e-01 1.E64 H = 7.938(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.0643e-01 1.E64 HA = 4.122(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.5489e-01 1.E64 HB2 = 2.052(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7889e-01 1.E64 HB3 = 1.906(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.1495e-01 1.E64 HG2 = 2.226(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.3404e-01 1.E64 HG3 = 2.226(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.1313e-01 1.E64 N = 126.946(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1318e-02