Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> R 0.31 L 0.29 K 0.09 C 0.07 D 0.07 F 0.05 Y 0.03 G 0.03 I 0.01 C Shift Assignments>> C :: 169.813(D) CA :: 42.872(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.924(D) CA :: 57.819(D) CB :: 63.389(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.751(D) HA :: 4.461(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.528(D) Ave N Shift Values>> N :: 116.3(3.95) 1.H3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.16 H 0.15 K 0.15 C 0.12 W 0.1 E 0.09 R 0.09 L 0.04 M 0.03 I 0.01 C Shift Assignments>> C :: 174.207(D) CA :: 55.238(D) CB :: 28.916(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.769(D) HA :: 4.703(D) HB2 :: 3.226(D) HB3 :: 3.143(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.998(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 C 0.37 A 0.14 C Shift Assignments>> C :: 175.475(D) CA :: 55.003(D) CB :: 32.578(D) CG :: 31.360(D) CE :: 16.493(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.518(D) HA :: 4.420(D) HB2 :: 2.033(D) HB3 :: 1.939(D) HG2 :: 2.546(D) HG3 :: 2.490(D) HE1 :: 2.052(D) HE2 :: 2.052(D) HE3 :: 2.052(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.227(D) Ave N Shift Values>> N :: 120.1(3.88) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.77 M 0.2 C 0.01 C Shift Assignments>> C :: 177.886(D) CA :: 52.314(D) CB :: 18.544(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.651(D) HA :: 4.310(D) HB1 :: 1.420(D) HB2 :: 1.420(D) HB3 :: 1.420(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.936(D) Ave N Shift Values>> N :: 123.23(3.7) 1.S6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.553(D) CA :: 58.928(D) CB :: 62.863(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.537(D) HA :: 4.313(D) HB2 :: 3.913(D) HB3 :: 3.874(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.890(D) Ave N Shift Values>> N :: 116.3(3.95) 1.A7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.67 M 0.29 C 0.02 C Shift Assignments>> C :: 178.091(D) CA :: 53.203(D) CB :: 18.387(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.453(D) HA :: 4.211(D) HB1 :: 1.390(D) HB2 :: 1.390(D) HB3 :: 1.390(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.543(D) Ave N Shift Values>> N :: 123.23(3.7) 1.D8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 N 0.15 L 0.14 C 0.12 F 0.1 Y 0.09 K 0.06 C Shift Assignments>> C :: 176.662(D) CA :: 54.381(D) CB :: 40.446(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.064(D) HA :: 4.551(D) HB2 :: 2.733(D) HB3 :: 2.733(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.618(D) Ave N Shift Values>> N :: 120.73(4.2) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 K 0.26 C 0.26 R 0.01 C Shift Assignments>> C :: 178.873(D) CA :: 57.491(D) CB :: 41.745(D) CG :: 26.475 CD1 :: 24.288(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.202(D) HA :: 4.084(D) HB2 :: 1.621(D) HB3 :: 1.763(D) HG :: 1.586 HD11 :: 0.845(D) HD12 :: 0.845(D) HD13 :: 0.845(D) HD21 :: 0.812(D) HD22 :: 0.812(D) HD23 :: 0.812(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.427(D) Ave N Shift Values>> N :: 121.98(4.07) 1.V10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 177.408(D) CA :: 66.686(D) CB :: 31.135(D) CG1 :: 20.919(D) CG2 :: 22.710(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.186(D) HA :: 3.435(D) HB :: 2.128(D) HG11 :: 0.885(D) HG12 :: 0.885(D) HG13 :: 0.885(D) HG21 :: 0.971(D) HG22 :: 0.971(D) HG23 :: 0.971(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.385(D) Ave N Shift Values>> N :: 121.02(4.96) 1.S11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.036(D) CA :: 61.229(D) CB :: 62.054(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.252(D) HA :: 4.068(D) HB2 :: 3.901(D) HB3 :: 3.901(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.027(D) Ave N Shift Values>> N :: 116.3(3.95) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.540(D) CA :: 60.212(D) CB :: 62.720(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.053(D) HA :: 4.309(D) HB2 :: 3.939(D) HB3 :: 3.939(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.144(D) Ave N Shift Values>> N :: 116.3(3.95) 1.C13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.51 I 0.39 C 0.05 W 0.01 R 0.01 C Shift Assignments>> C :: 175.645(D) CA :: 63.729(D) CB :: 26.703(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.919(D) HA :: 4.046(D) HB2 :: 3.055(D) HB3 :: 2.440(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.211(D) Ave N Shift Values>> N :: 119.95(4.79) 1.K14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 C 0.39 R 0.14 M 0.01 C Shift Assignments>> C :: 177.590(D) CA :: 60.438(D) CB :: 31.655(D) CG :: 24.868(D) CD :: 29.099(D) CE :: 41.546(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.632(D) HA :: 3.668(D) HB2 :: 1.836(D) HB3 :: 1.901(D) HG2 :: 1.430(D) HG3 :: 1.341(D) HD2 :: 1.639(D) HD3 :: 1.606(D) HE2 :: 2.868(D) HE3 :: 2.845(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.074(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.19 Y 0.19 D 0.16 C 0.16 L 0.11 N 0.06 K 0.05 I 0.03 C Shift Assignments>> C :: 177.731(D) CA :: 56.325(D) CB :: 40.092(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.732(D) HA :: 4.320(D) HB2 :: 2.620(D) HB3 :: 2.668(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.611(D) Ave N Shift Values>> N :: 120.73(4.2) 1.K16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.43 C 0.42 R 0.12 C Shift Assignments>> C :: 177.350(D) CA :: 58.984(D) CB :: 32.933(D) CG :: 25.344(D) CE :: 41.750(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.254(D) HA :: 3.662(D) HB2 :: 1.208(D) HB3 :: 1.208(D) HG2 :: -0.054(S) HG3 :: -0.083(S) HE2 :: 2.494(D) HE3 :: 2.494(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.878(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 C 0.28 K 0.17 C Shift Assignments>> C :: 177.545(D) CA :: 56.722(D) CB :: 41.870(D) CD1 :: 26.073(D) CD2 :: 23.648(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.138(D) HA :: 3.588(D) HB2 :: 1.735(D) HB3 :: 1.798(D) HD11 :: 0.747(D) HD12 :: 0.747(D) HD13 :: 0.747(D) HD21 :: 0.700(D) HD22 :: 0.700(D) HD23 :: 0.700(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 115.652(D) Ave N Shift Values>> N :: 121.98(4.07) 1.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.62 M 0.34 C 0.02 HN Overlap>> 1.D42 1.D42 C Shift Assignments>> C :: 178.298(D) CA :: 53.475(D) CB :: 18.121(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.080(D) HA :: 3.984(D) HB1 :: 1.299(D) HB2 :: 1.299(D) HB3 :: 1.299(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.045(D) Ave N Shift Values>> N :: 123.23(3.7) 1.Y19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.42 C Shift Assignments>> C :: 176.007(D) CA :: 58.741(D) CB :: 38.610(D) CD1 :: 133.075(D) CE1 :: 118.050(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.675(D) HA :: 4.323(D) HB2 :: 3.261(D) HB3 :: 3.073(D) HD1 :: 7.276 HD2 :: 7.276 HE1 :: 6.781 HE2 :: 6.781 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 115.556(D) Ave N Shift Values>> N :: 120.79(4.69) 1.F20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.4 C 0.33 Y 0.25 C Shift Assignments>> C :: 176.160(D) CA :: 56.542(D) CB :: 38.561(D) CD1 :: 130.714(D) CE1 :: 130.315 CZ :: 128.445 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.406(D) HA :: 4.652(D) HB2 :: 3.287(D) HB3 :: 3.558(D) HD1 :: 7.429 HD2 :: 7.429 HE1 :: 7.197 HE2 :: 7.197 HZ :: 7.649 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.275(D) Ave N Shift Values>> N :: 120.69(4.18) 1.R21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.59 C 0.37 G 0.03 C Shift Assignments>> C :: 177.095(D) CA :: 54.474(D) CB :: 30.097(D) CG :: 27.411(D) CD :: 42.589(D) CZ :: 159.351(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.714(D) HA :: 4.747(D) HB2 :: 2.299(D) HB3 :: 2.228(D) HG2 :: 1.915(D) HG3 :: 1.915(D) HD2 :: 3.423(D) HD3 :: 3.291(D) HE :: 8.185(D) HH11 :: 7.203(D) HH12 :: 7.203(D) HH21 :: 6.894(D) HH22 :: 6.894(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.140(D) NE :: 84.463(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.89 C 0.1 HN Overlap>> 1.Q55 1.Q55 C Shift Assignments>> C :: 176.639(D) CA :: 65.114(D) CB :: 36.768(D) CG1 :: 29.005(D) CG2 :: 17.172(D) CD1 :: 11.952(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.708(D) HA :: 3.740(D) HB :: 1.967(D) HG12 :: 1.708(D) HG13 :: 1.308(D) HG21 :: 0.969(D) HG22 :: 0.969(D) HG23 :: 0.969(D) HD11 :: 0.968(D) HD12 :: 0.968(D) HD13 :: 0.968(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.734(D) Ave N Shift Values>> N :: 121.6(4.72) 1.K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.42 C 0.39 R 0.15 M 0.01 C Shift Assignments>> C :: 178.185(D) CA :: 59.978(D) CB :: 32.191(D) CG :: 24.110(D) CD :: 28.715(D) CE :: 41.565(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.267(D) HA :: 3.909(D) HB2 :: 1.956(D) HB3 :: 1.956(D) HG2 :: 1.430(D) HG3 :: 1.430(D) HD2 :: 1.595(D) HD3 :: 1.595(D) HE2 :: 2.960(D) HE3 :: 2.960(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.184(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.52 C 0.31 E 0.14 K 0.01 C Shift Assignments>> C :: 178.542(D) CA :: 60.601(D) CB :: 28.859(D) CG :: 37.861(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.198(D) HA :: 4.056(D) HB2 :: 2.056(D) HB3 :: 2.056(D) HG2 :: 2.490(D) HG3 :: 2.490(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.651(D) Ave N Shift Values>> N :: 120.68(3.68) 1.L25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 R 0.16 L 0.15 F 0.14 C 0.12 Y 0.1 D 0.05 I 0.02 HN Overlap>> 1.I28 1.I28 C Shift Assignments>> C :: 178.081(D) CA :: 57.812(D) CB :: 42.172(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.980(D) HA :: 3.947(D) HD11 :: 0.874(D) HD12 :: 0.874(D) HD13 :: 0.874(D) HD21 :: 0.874(D) HD22 :: 0.874(D) HD23 :: 0.874(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.236(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.24 C 0.18 W 0.11 P 0.09 R 0.07 E 0.06 K 0.06 I 0.05 M 0.04 H 0.03 Q 0.01 HN Overlap>> 1.N30 1.N30 C Shift Assignments>> C :: 177.659(D) CA :: 60.741(D) CB :: 31.876(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.770(D) HA :: 3.806(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.457(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.22 Y 0.21 C 0.16 D 0.12 L 0.1 K 0.06 I 0.04 N 0.03 HN Overlap>> 1.L43 1.L43 C Shift Assignments>> C :: 180.796(D) CA :: 56.971(D) CB :: 40.196(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.671(D) HA :: 4.409(D) HB2 :: 2.843(D) HB3 :: 2.843(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.023(D) Ave N Shift Values>> N :: 120.73(4.2) 1.I28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.91 C 0.08 HN Overlap>> 1.L25 1.L25 C Shift Assignments>> C :: 177.251(D) CA :: 65.328(D) CB :: 37.309(D) CG1 :: 28.366(D) CG2 :: 17.108(D) CD1 :: 15.132(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.039(D) HA :: 3.601(D) HB :: 1.938(D) HG12 :: 1.773(D) HG13 :: 1.082(D) HG21 :: 0.883(D) HG22 :: 0.883(D) HG23 :: 0.883(D) HD11 :: 0.713(D) HD12 :: 0.713(D) HD13 :: 0.713(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.318(D) Ave N Shift Values>> N :: 121.6(4.72) 1.L29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.53 I 0.21 L 0.17 K 0.06 HN Overlap>> 1.R64 1.R64 C Shift Assignments>> C :: 178.599(D) CA :: 58.535(D) CB :: 39.478(D) CD1 :: 23.979(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.220(D) HA :: 3.824(D) HD11 :: 1.773(S) HD12 :: 1.773(S) HD13 :: 1.773(S) HD21 :: 1.741(S) HD22 :: 1.741(S) HD23 :: 1.741(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.356(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 N 0.31 D 0.18 HN Overlap>> 1.K26 1.K26 C Shift Assignments>> C :: 178.958(D) CA :: 56.241(D) CB :: 38.899(D) CG :: 175.776(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.687(D) HA :: 4.520(D) HB2 :: 2.924(D) HB3 :: 3.089(D) HD21 :: 7.934(D) HD22 :: 7.051(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.446(D) ND2 :: 114.907(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 Q 0.37 E 0.18 C Shift Assignments>> C :: 177.586(D) CA :: 58.779(D) CB :: 29.109(D) CG :: 34.436(D) CD :: 179.038(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.184(D) HA :: 4.055(D) HB2 :: 2.299(D) HB3 :: 2.173(D) HG2 :: 2.301(D) HG3 :: 2.646(D) HE21 :: 7.238(D) HE22 :: 6.847(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.946(D) NE2 :: 111.666(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.35 R 0.27 K 0.19 C 0.15 G 0.02 C Shift Assignments>> C :: 175.693(D) CA :: 54.393(D) CB :: 42.566(D) CD1 :: 26.202(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.893(D) HA :: 4.240(D) HB2 :: 1.992(D) HB3 :: 1.992(D) HG :: 1.782(D) HD11 :: 0.873(D) HD12 :: 0.873(D) HD13 :: 0.873(D) HD21 :: 0.807(D) HD22 :: 0.807(D) HD23 :: 0.807(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.979(D) Ave N Shift Values>> N :: 121.98(4.07) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 174.317(D) CA :: 45.707(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.834(D) HA2 :: 3.952(D) HA3 :: 3.952(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.299(D) Ave N Shift Values>> N :: 109.91(4.29) 1.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.41 G 0.28 A 0.17 C 0.12 C Shift Assignments>> CA :: 51.600(D) CB :: 43.531(D) CD1 :: 24.010(D) CD2 :: 22.370(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.986(D) HA :: 4.760(D) HB2 :: 1.284(D) HB3 :: 1.284(D) HD11 :: 0.768(D) HD12 :: 0.768(D) HD13 :: 0.768(D) HD21 :: 0.786(D) HD22 :: 0.786(D) HD23 :: 0.786(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.833(D) Ave N Shift Values>> N :: 121.98(4.07) 1.P35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.77 C 0.21 C Shift Assignments>> C :: 177.334(D) CA :: 62.741(D) CB :: 31.856(D) CG :: 27.337(D) CD :: 50.207(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.365(D) HB2 :: 2.420(D) HB3 :: 2.420(D) HG2 :: 1.963(D) HG3 :: 1.963(D) HD2 :: 3.383(D) HD3 :: 3.383(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.44 C 0.4 R 0.07 M 0.06 C Shift Assignments>> C :: 174.406(D) CA :: 55.569(D) CB :: 33.225(D) CG :: 24.026(D) CD :: 29.494(D) CE :: 41.433(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.380(D) HA :: 4.288(D) HB2 :: 1.768(D) HB3 :: 1.768(D) HG2 :: 1.457(D) HG3 :: 1.457(D) HE2 :: 3.000(D) HE3 :: 3.000(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.589(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.47 C 0.43 E 0.08 HN Overlap>> 1.M84 1.M84 C Shift Assignments>> C :: 175.122(D) CA :: 55.716(D) CB :: 28.251(D) CG :: 33.078(D) CD :: 180.043(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.698(D) HA :: 4.392(D) HB2 :: 2.059(D) HB3 :: 2.059(D) HG2 :: 2.406(D) HG3 :: 2.406(D) HE21 :: 7.589(D) HE22 :: 6.917(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.260(D) NE2 :: 111.990(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.38 L 0.27 C 0.07 G 0.07 D 0.05 K 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 173.537(D) CA :: 43.315(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.449(D) HA2 :: 4.600(D) HA3 :: 3.803(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.855(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 K 0.36 M 0.04 R 0.01 HN Overlap>> 1.E71 1.E71 C Shift Assignments>> C :: 176.803(D) CA :: 54.916(D) CB :: 32.893(D) CG :: 24.675(D) CD :: 28.619(D) CE :: 39.909(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.649(D) HA :: 4.395(D) HB2 :: 1.760(D) HB3 :: 1.760(D) HG2 :: 1.509(D) HG3 :: 1.509(D) HD2 :: 1.739(D) HD3 :: 1.739(D) HE2 :: 3.000(D) HE3 :: 3.000(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.627(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.41 R 0.13 G 0.01 M 0.01 C Shift Assignments>> C :: 177.366(D) CA :: 61.574(D) CB :: 31.924(D) CG :: 24.667(D) CD :: 29.096(D) CE :: 41.763(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.920(D) HA :: 3.599(D) HB2 :: 1.769(D) HB3 :: 1.862(D) HG2 :: 1.202(D) HG3 :: 1.202(D) HD2 :: 1.712(D) HD3 :: 1.712(D) HE2 :: 3.010(D) HE3 :: 3.010(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.705(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 Q 0.43 E 0.08 C Shift Assignments>> C :: 176.872(D) CA :: 57.636(D) CB :: 27.865(D) CG :: 33.029(D) CD :: 180.016(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.017(D) HA :: 3.731(D) HB2 :: 2.132(D) HB3 :: 1.809(D) HG2 :: 2.471(D) HG3 :: 2.351(D) HE21 :: 8.064(D) HE22 :: 6.908(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 114.634(D) NE2 :: 116.890(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.21 Y 0.21 C 0.17 D 0.14 L 0.09 N 0.05 I 0.04 K 0.03 HN Overlap>> 1.A18 1.A18 C Shift Assignments>> C :: 178.454(D) CA :: 56.593(D) CB :: 39.839(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.047(D) HA :: 4.297(D) HB2 :: 2.985(D) HB3 :: 2.695(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 115.980(D) Ave N Shift Values>> N :: 120.73(4.2) 1.L43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 L 0.3 A 0.04 HN Overlap>> 1.I86 1.D27 1.I86 1.D27 C Shift Assignments>> C :: 177.872(D) CA :: 57.713(D) CB :: 40.214(D) CG :: 26.110(D) CD1 :: 26.046(D) CD2 :: 21.136(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.725(D) HA :: 3.787(D) HB2 :: 2.091(D) HB3 :: 1.290(D) HG :: 1.725(D) HD11 :: 0.735(D) HD12 :: 0.735(D) HD13 :: 0.735(D) HD21 :: 0.378(D) HD22 :: 0.378(D) HD23 :: 0.378(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.074(D) Ave N Shift Values>> N :: 121.98(4.07) 1.I44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.93 C 0.06 C Shift Assignments>> C :: 177.711(D) CA :: 66.090(D) CB :: 38.013(D) CG2 :: 16.122(D) CD1 :: 13.312(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.867(D) HA :: 3.321(D) HB :: 1.813(D) HG21 :: 0.853(D) HG22 :: 0.853(D) HG23 :: 0.853(D) HD11 :: 0.751(D) HD12 :: 0.751(D) HD13 :: 0.751(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.343(D) Ave N Shift Values>> N :: 121.6(4.72) 1.D45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 F 0.23 C 0.19 D 0.1 I 0.06 L 0.06 N 0.04 E 0.02 K 0.01 C Shift Assignments>> C :: 178.392(D) CA :: 57.009(D) CB :: 39.419(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.503(D) HA :: 4.272(D) HB2 :: 2.619(D) HB3 :: 2.781(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.533(D) Ave N Shift Values>> N :: 120.73(4.2) 1.R46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 C 0.37 G 0.16 K 0.03 L 0.01 C Shift Assignments>> C :: 177.537(D) CA :: 59.048(D) CB :: 29.817(D) CG :: 27.551(D) CD :: 43.916(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.717(D) HA :: 3.991(D) HB2 :: 2.083(D) HB3 :: 2.083(D) HG2 :: 1.846(D) HG3 :: 1.846(D) HE :: 7.278(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.911(D) NE :: 84.467(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.671(D) CA :: 65.881(D) CB :: 30.931(D) CG1 :: 21.168(D) CG2 :: 22.072(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.445(D) HA :: 3.442(D) HB :: 2.100(D) HG11 :: 0.690(D) HG12 :: 0.690(D) HG13 :: 0.690(D) HG21 :: 0.884(D) HG22 :: 0.884(D) HG23 :: 0.884(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.438(D) Ave N Shift Values>> N :: 121.02(4.96) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 L 0.38 A 0.04 C Shift Assignments>> C :: 179.581(D) CA :: 57.248(D) CB :: 40.720(D) CG :: 26.032(D) CD1 :: 22.809(D) CD2 :: 21.561(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.466(D) HA :: 3.847(D) HB2 :: 1.789(D) HB3 :: 1.452(D) HG :: 1.725(D) HD11 :: 0.874(D) HD12 :: 0.874(D) HD13 :: 0.874(D) HD21 :: 0.713(D) HD22 :: 0.713(D) HD23 :: 0.713(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.085(D) Ave N Shift Values>> N :: 121.98(4.07) 1.A49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.5 M 0.45 C 0.02 I 0.01 C Shift Assignments>> C :: 178.926(D) CA :: 53.997(D) CB :: 17.631(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.953(D) HA :: 4.123(D) HB1 :: 1.462(D) HB2 :: 1.462(D) HB3 :: 1.462(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.479(D) Ave N Shift Values>> N :: 123.23(3.7) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 L 0.32 A 0.23 G 0.01 C Shift Assignments>> C :: 177.840(D) CA :: 55.652(D) CB :: 41.846(D) CG :: 26.454(D) CD1 :: 21.005(D) CD2 :: 22.621(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.428(D) HA :: 4.219(D) HB2 :: 1.980(D) HB3 :: 1.980(D) HG :: 1.607(D) HD11 :: 0.921(D) HD12 :: 0.921(D) HD13 :: 0.921(D) HD21 :: 0.823(D) HD22 :: 0.823(D) HD23 :: 0.823(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 115.306(D) Ave N Shift Values>> N :: 121.98(4.07) 1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.62 C 0.27 A 0.06 G 0.01 C Shift Assignments>> C :: 176.015(D) CA :: 54.693(D) CB :: 42.040(D) CG :: 26.505(D) CD1 :: 22.670(D) CD2 :: 23.457(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.642(D) HA :: 4.265(D) HB2 :: 1.968(D) HB3 :: 1.968(D) HG :: 1.598(D) HD21 :: 0.832(D) HD22 :: 0.832(D) HD23 :: 0.832(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 115.880(D) Ave N Shift Values>> N :: 121.98(4.07) 1.T52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 173.733(D) CA :: 60.834(D) CB :: 69.704(D) CG2 :: 20.891(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.516(D) HA :: 4.348(D) HB :: 4.248(D) HG21 :: 1.194(D) HG22 :: 1.194(D) HG23 :: 1.194(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 109.201(D) Ave N Shift Values>> N :: 115.7(5.05) 1.D53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.65 C 0.3 N 0.03 C Shift Assignments>> C :: 176.000(D) CA :: 54.185(D) CB :: 40.749(D) CG :: 179.984(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.280(D) HA :: 4.699(D) HB2 :: 2.652(D) HB3 :: 2.785(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.188(D) Ave N Shift Values>> N :: 120.73(4.2) 1.E54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.31 C 0.31 K 0.14 Q 0.11 M 0.07 I 0.03 C Shift Assignments>> C :: 176.589(D) CA :: 56.604(D) CB :: 29.642(D) CG :: 35.710(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.588(D) HA :: 4.229(D) HB2 :: 1.936(D) HB3 :: 2.039(D) HG2 :: 2.273(D) HG3 :: 2.273(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.966(D) Ave N Shift Values>> N :: 120.68(3.68) 1.Q55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.45 C 0.42 E 0.11 HN Overlap>> 1.I22 1.I22 C Shift Assignments>> C :: 176.554(D) CA :: 56.165(D) CB :: 28.555(D) CG :: 33.313(D) CD :: 179.851(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.642(D) HA :: 4.226(D) HB2 :: 2.021(D) HB3 :: 2.130(D) HG2 :: 2.366(D) HG3 :: 2.366(D) HE21 :: 7.627(D) HE22 :: 6.936(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.727(D) NE2 :: 112.704(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.76 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 174.146(D) CA :: 45.276(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.519(D) HA2 :: 3.951(D) HA3 :: 3.815(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.357(D) Ave N Shift Values>> N :: 109.91(4.29) 1.Q57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.47 C 0.41 E 0.11 C Shift Assignments>> C :: 175.872(D) CA :: 55.650(D) CB :: 28.723(D) CG :: 33.358(D) CD :: 179.875(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.263(D) HA :: 4.217(D) HB2 :: 1.932(D) HB3 :: 2.048(D) HG2 :: 2.295(D) HG3 :: 2.295(D) HE21 :: 7.551(D) HE22 :: 6.934(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.207(D) NE2 :: 112.550(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.41 C 0.31 K 0.19 L 0.04 G 0.03 C Shift Assignments>> C :: 175.819(D) CA :: 55.854(D) CB :: 29.944(D) CG :: 26.671(D) CD :: 42.770(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.279(D) HA :: 4.204(D) HB2 :: 1.671(D) HB3 :: 1.671(D) HG2 :: 1.533(D) HG3 :: 1.482(D) HD2 :: 3.084(D) HD3 :: 3.084(D) HE :: 7.229(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.525(D) NE :: 84.322(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.H59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.16 H 0.16 K 0.15 C 0.12 W 0.1 E 0.09 R 0.09 L 0.04 M 0.03 I 0.01 C Shift Assignments>> C :: 174.248(D) CA :: 55.130(D) CB :: 28.953(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.397(D) HA :: 4.554(D) HB2 :: 3.069(D) HB3 :: 2.947(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.905(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.H60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.16 K 0.15 H 0.15 C 0.11 W 0.11 E 0.1 R 0.09 L 0.04 M 0.03 I 0.01 C Shift Assignments>> C :: 174.759(D) CA :: 55.589(D) CB :: 28.913(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.493(D) HA :: 4.553(D) HB2 :: 3.082(D) HB3 :: 2.963(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.527(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.67 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 173.752(D) CA :: 44.977(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.604(D) HA2 :: 3.958(D) HA3 :: 3.833(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.215(D) Ave N Shift Values>> N :: 109.91(4.29) 1.W62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.54 C 0.43 H 0.02 HN Overlap>> 1.F102 1.F102 C Shift Assignments>> C :: 176.442(D) CA :: 56.935(D) CB :: 29.018(D) CD1 :: 126.437(D) CE3 :: 120.312(D) CZ2 :: 114.016(D) CZ3 :: 119.415(D) CH2 :: 123.927(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.175(D) HA :: 4.658(D) HB2 :: 3.243(D) HB3 :: 3.337(D) HD1 :: 7.232(D) HE1 :: 10.230(D) HE3 :: 7.569(D) HZ2 :: 7.362(D) HZ3 :: 7.510(D) HH2 :: 7.109(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.700(D) NE1 :: 129.286(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.G63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 173.738(D) CA :: 45.052(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.452(D) HA2 :: 3.925(D) HA3 :: 3.833(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.195(D) Ave N Shift Values>> N :: 109.91(4.29) 1.R64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.33 K 0.16 G 0.03 L 0.02 HN Overlap>> 1.L29 1.L29 C Shift Assignments>> C :: 176.269(D) CA :: 55.779(D) CB :: 30.244(D) CG :: 26.739(D) CD :: 42.794(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.136(D) HA :: 4.287(D) HB2 :: 1.847(D) HB3 :: 1.712(D) HG2 :: 1.587(D) HG3 :: 1.587(D) HD2 :: 3.170(D) HD3 :: 3.170(D) HE :: 7.233(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.374(D) NE :: 84.319(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 C 0.37 R 0.1 M 0.08 V 0.02 Q 0.02 C Shift Assignments>> C :: 176.075(D) CA :: 56.435(D) CB :: 32.259(D) CG :: 24.337(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.483(D) HA :: 4.226(D) HB2 :: 1.781(D) HB3 :: 1.781(D) HG2 :: 1.432(D) HG3 :: 1.432(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.590(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.6 C 0.21 D 0.18 C Shift Assignments>> C :: 174.530(D) CA :: 53.042(D) CB :: 38.348(D) CG :: 176.400(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.413(D) HA :: 4.651(D) HB2 :: 2.804(D) HB3 :: 2.739(D) HD21 :: 7.681(D) HD22 :: 6.924(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.654(D) ND2 :: 113.118(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S100 1.S100 C Shift Assignments>> C :: 173.894(D) CA :: 58.090(D) CB :: 63.205(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.289(D) HA :: 4.294(D) HB2 :: 3.825(D) HB3 :: 3.825(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.494(D) Ave N Shift Values>> N :: 116.3(3.95) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.65 C 0.22 R 0.06 A 0.03 G 0.02 C Shift Assignments>> C :: 176.587(D) CA :: 54.124(D) CB :: 42.447(D) CG :: 26.684(D) CD1 :: 25.449(D) CD2 :: 23.358(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.063(D) HA :: 4.495(D) HB2 :: 1.623(D) HB3 :: 1.623(D) HG :: 1.622(D) HD11 :: 0.876(D) HD12 :: 0.876(D) HD13 :: 0.876(D) HD21 :: 0.846(D) HD22 :: 0.846(D) HD23 :: 0.846(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.552(D) Ave N Shift Values>> N :: 121.98(4.07) 1.T69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.85 C 0.14 C Shift Assignments>> C :: 174.998(D) CA :: 60.021(D) CB :: 70.896(D) CG2 :: 21.508(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.797(D) HA :: 4.490(D) HB :: 4.774(D) HG21 :: 1.363(D) HG22 :: 1.363(D) HG23 :: 1.363(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.637(D) Ave N Shift Values>> N :: 115.7(5.05) 1.K70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.42 C 0.38 R 0.15 M 0.02 C Shift Assignments>> C :: 177.539(D) CA :: 59.374(D) CB :: 31.830(D) CG :: 24.520(D) CD :: 29.285(D) CE :: 41.599(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.059(D) HA :: 3.941(D) HB2 :: 1.825(D) HB3 :: 1.825(D) HE2 :: 3.018 HE3 :: 3.018 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.128(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 E 0.35 HN Overlap>> 1.K39 1.K39 C Shift Assignments>> C :: 178.499(D) CA :: 60.307(D) CB :: 27.903(D) CG :: 37.089(D) CD :: 183.610(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.699(D) HA :: 3.812(D) HB2 :: 2.149(D) HB3 :: 2.149(D) HG2 :: 2.505(D) HG3 :: 2.182(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.667(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.47 A 0.46 C 0.02 I 0.02 C Shift Assignments>> C :: 178.721(D) CA :: 54.601(D) CB :: 18.288(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.991(D) HA :: 4.116(D) HB1 :: 1.572(D) HB2 :: 1.572(D) HB3 :: 1.572(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.914(D) Ave N Shift Values>> N :: 123.23(3.7) 1.V73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.001(D) CA :: 66.211(D) CB :: 31.103(D) CG1 :: 20.988(D) CG2 :: 22.584(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.045(D) HA :: 3.470(D) HB :: 2.170(D) HG11 :: 0.829(D) HG12 :: 0.829(D) HG13 :: 0.829(D) HG21 :: 1.044(D) HG22 :: 1.044(D) HG23 :: 1.044(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.435(D) Ave N Shift Values>> N :: 121.02(4.96) 1.A74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.5 A 0.43 C 0.02 I 0.02 C Shift Assignments>> C :: 178.865(D) CA :: 54.687(D) CB :: 18.048(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.407(D) HA :: 3.981(D) HB1 :: 1.366(D) HB2 :: 1.366(D) HB3 :: 1.366(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.667(D) Ave N Shift Values>> N :: 123.23(3.7) 1.K75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 C 0.36 R 0.22 M 0.01 C Shift Assignments>> C :: 177.409(D) CA :: 58.914(D) CB :: 31.806(D) CG :: 24.565(D) CD :: 28.534(D) CE :: 41.724(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.930(D) HA :: 4.105(D) HB2 :: 1.966(D) HB3 :: 1.899(D) HG2 :: 1.438(D) HG3 :: 1.438(D) HE2 :: 2.787(D) HE3 :: 2.787(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.628(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 179.734(D) CA :: 64.835(D) CB :: 37.788(D) CG1 :: 29.427(D) CG2 :: 17.162(D) CD1 :: 13.585(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.478(D) HA :: 3.973(D) HB :: 2.032(D) HG12 :: 1.768(D) HG13 :: 1.190(D) HG21 :: 0.866(D) HG22 :: 0.866(D) HG23 :: 0.866(D) HD11 :: 0.817(D) HD12 :: 0.817(D) HD13 :: 0.817(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.231(D) Ave N Shift Values>> N :: 121.6(4.72) 1.V77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.97 C 0.02 C Shift Assignments>> C :: 176.939(D) CA :: 67.425(D) CB :: 30.885(D) CG1 :: 21.444(D) CG2 :: 22.485(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.325(D) HA :: 3.581(D) HB :: 2.421(D) HG11 :: 1.025(D) HG12 :: 1.025(D) HG13 :: 1.025(D) HG21 :: 0.984(D) HG22 :: 0.984(D) HG23 :: 0.984(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.505(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 D 0.38 N 0.01 C Shift Assignments>> C :: 178.122(D) CA :: 58.163(D) CB :: 41.459(D) CG :: 178.692(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.798(D) HA :: 4.392(D) HB2 :: 2.802(D) HB3 :: 2.761(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.524(D) Ave N Shift Values>> N :: 120.73(4.2) 1.D79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 D 0.42 N 0.06 E 0.01 C Shift Assignments>> C :: 178.921(D) CA :: 57.122(D) CB :: 39.850(D) CG :: 178.649(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.318(D) HA :: 4.405(D) HB2 :: 2.910(D) HB3 :: 2.647(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.762(D) Ave N Shift Values>> N :: 120.73(4.2) 1.T80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 175.367(D) CA :: 67.055(D) CB :: 67.692(D) CG2 :: 20.511(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.084(D) HA :: 3.846(D) HB :: 4.288(D) HG21 :: 0.864(D) HG22 :: 0.864(D) HG23 :: 0.864(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.347(D) Ave N Shift Values>> N :: 115.7(5.05) 1.Y81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.66 C 0.33 C Shift Assignments>> C :: 176.700(D) CA :: 61.712(D) CB :: 38.639(D) CD1 :: 132.287(D) CE1 :: 118.013 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.830(D) HA :: 4.269(D) HB2 :: 3.452(D) HB3 :: 3.268(D) HD1 :: 6.995 HD2 :: 6.995 HE1 :: 6.468 HE2 :: 6.468 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.735(D) Ave N Shift Values>> N :: 120.79(4.69) 1.R82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.54 C 0.41 G 0.03 C Shift Assignments>> C :: 178.748(D) CA :: 58.776(D) CB :: 29.459(D) CG :: 27.730(D) CD :: 42.703(D) CZ :: 159.043(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.755(D) HA :: 3.892(D) HB2 :: 1.917(D) HB3 :: 1.917(D) HG2 :: 1.917(D) HG3 :: 1.685(D) HD2 :: 3.251(D) HD3 :: 3.251(D) HE :: 7.540(D) HH11 :: 7.018(D) HH12 :: 7.018(D) HH21 :: 6.629(D) HH22 :: 6.629(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.508(D) NE :: 84.609(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.38 R 0.13 I 0.04 C Shift Assignments>> C :: 177.890(D) CA :: 58.614(D) CB :: 32.055(D) CE :: 41.258 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.696(D) HA :: 4.031(D) HB2 :: 1.918(D) HB3 :: 1.918(D) HE2 :: 2.915(D) HE3 :: 2.915(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.075(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 C 0.47 A 0.03 HN Overlap>> 1.Q37 1.Q37 C Shift Assignments>> C :: 177.036(D) CA :: 57.254(D) CB :: 32.169(D) CG :: 31.530(D) CE :: 16.661(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.748(D) HA :: 4.189(D) HB2 :: 2.139(D) HB3 :: 2.068(D) HG2 :: 2.671(D) HG3 :: 2.503(D) HE1 :: 1.940(D) HE2 :: 1.940(D) HE3 :: 1.940(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 118.233(D) Ave N Shift Values>> N :: 120.1(3.88) 1.Q85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.46 C 0.46 E 0.07 C Shift Assignments>> C :: 176.756(D) CA :: 56.500(D) CB :: 28.124(D) CG :: 33.048(D) CD :: 179.523(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.843(D) HA :: 3.993(D) HB2 :: 1.966(D) HB3 :: 1.966(D) HG2 :: 1.966(D) HG3 :: 1.966(D) HE21 :: 6.625(D) HE22 :: 6.483(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.242(D) NE2 :: 112.023(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.73 C 0.26 HN Overlap>> 1.L43 1.L43 C Shift Assignments>> C :: 176.728(D) CA :: 61.995(D) CB :: 37.856(D) CG1 :: 27.469 CG2 :: 16.903(D) CD1 :: 12.527(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.715(D) HA :: 3.948(D) HB :: 1.825(D) HG12 :: 1.492(D) HG13 :: 1.154(D) HG21 :: 0.842(D) HG22 :: 0.842(D) HG23 :: 0.842(D) HD11 :: 0.789(D) HD12 :: 0.789(D) HD13 :: 0.789(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.178(D) Ave N Shift Values>> N :: 121.6(4.72) 1.Q87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.26 Q 0.25 C 0.24 R 0.09 E 0.06 M 0.06 C Shift Assignments>> C :: 175.836(D) CA :: 56.075(D) CB :: 28.735(D) CG :: 33.319(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.164(D) HA :: 4.227(D) HB2 :: 2.127(D) HB3 :: 2.047(D) HG2 :: 2.437(D) HG3 :: 2.370(D) HE21 :: 7.606(D) HE22 :: 6.934(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.380(D) NE2 :: 112.687(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 K 0.12 Q 0.12 C 0.12 W 0.1 H 0.08 I 0.08 L 0.08 E 0.08 C Shift Assignments>> C :: 173.428(D) CA :: 58.012(D) CB :: 27.697(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.238(D) HA :: 4.475(D) HB2 :: 2.916(D) HB3 :: 2.864(D) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.668(D) Ave N Shift Values>> N :: 119.95(4.79) 1.A89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> C :: 175.125(D) CA :: 50.615(D) CB :: 17.465(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.249(D) HA :: 4.562(D) HB1 :: 1.394(D) HB2 :: 1.394(D) HB3 :: 1.394(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.014(D) Ave N Shift Values>> N :: 123.23(3.7) 1.P90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> C :: 176.381(D) CA :: 63.085(D) CB :: 31.491(D) CG :: 27.009(D) CD :: 50.067(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.386(D) HB2 :: 2.265(D) HB3 :: 1.867(D) HG2 :: 1.994(D) HG3 :: 1.994(D) HD2 :: 3.769(D) HD3 :: 3.647(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.D91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 N 0.21 L 0.12 C 0.12 F 0.08 Y 0.08 K 0.04 C Shift Assignments>> C :: 176.101(D) CA :: 53.752(D) CB :: 40.319(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.429(D) HA :: 4.394(D) HB2 :: 2.695(D) HB3 :: 2.654(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.209(D) Ave N Shift Values>> N :: 120.73(4.2) 1.L92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.29 A 0.03 R 0.01 C Shift Assignments>> C :: 177.406(D) CA :: 55.327(D) CB :: 41.636(D) CG :: 26.463(D) CD1 :: 24.382(D) CD2 :: 22.822(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.208(D) HA :: 4.205(D) HB2 :: 1.621(D) HB3 :: 1.621(D) HG :: 1.617(D) HD11 :: 0.877(D) HD12 :: 0.877(D) HD13 :: 0.877(D) HD21 :: 0.809(D) HD22 :: 0.809(D) HD23 :: 0.809(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.571(D) Ave N Shift Values>> N :: 121.98(4.07) 1.A93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.71 M 0.25 C 0.02 C Shift Assignments>> C :: 178.033(D) CA :: 52.823(D) CB :: 18.496(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.305(D) HA :: 4.245(D) HB1 :: 1.411(D) HB2 :: 1.411(D) HB3 :: 1.411(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.131(D) Ave N Shift Values>> N :: 123.23(3.7) 1.T94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 174.478(D) CA :: 61.892(D) CB :: 69.076(D) CG2 :: 21.162(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.994(D) HA :: 4.247(D) HB :: 4.229(D) HG21 :: 1.195(D) HG22 :: 1.195(D) HG23 :: 1.195(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.097(D) Ave N Shift Values>> N :: 115.7(5.05) 1.R95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 C 0.33 K 0.17 G 0.03 L 0.02 C Shift Assignments>> C :: 175.958(D) CA :: 55.803(D) CB :: 30.263(D) CG :: 26.514(D) CD :: 42.887(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.211(D) HA :: 4.336(D) HB2 :: 1.743(D) HB3 :: 1.839(D) HG2 :: 1.629(D) HG3 :: 1.629(D) HD2 :: 3.138(D) HD3 :: 3.138(D) HE :: 7.232(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.704(D) NE :: 84.345(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.S96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.016(D) CA :: 58.011(D) CB :: 63.261(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.365(D) HA :: 4.383(D) HB2 :: 3.819(D) HB3 :: 3.819(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.390(D) Ave N Shift Values>> N :: 116.3(3.95) 1.H97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.42 W 0.3 C 0.27 C Shift Assignments>> C :: 174.186(D) CA :: 55.068(D) CB :: 28.839(D) CD2 :: 119.523 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.541(D) HA :: 4.707(D) HB2 :: 3.230(D) HB3 :: 3.126(D) HD2 :: 7.261 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.507(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.553(D) CA :: 58.046(D) CB :: 63.434(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.455(D) HA :: 4.450(D) HB2 :: 3.853(D) HB3 :: 3.853(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.801(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.63 L 0.14 C 0.09 R 0.08 F 0.01 D 0.01 C Shift Assignments>> C :: 173.856(D) CA :: 44.888(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.597(D) HA2 :: 3.998(D) HA3 :: 3.998(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.114(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S67 1.S67 C Shift Assignments>> C :: 173.695(D) CA :: 57.909(D) CB :: 63.377(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.311(D) HA :: 4.422(D) HB2 :: 3.796(D) HB3 :: 3.796(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.398(D) Ave N Shift Values>> N :: 116.3(3.95) 1.D101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 N 0.19 L 0.13 C 0.12 F 0.08 Y 0.07 K 0.05 C Shift Assignments>> C :: 175.547(D) CA :: 53.797(D) CB :: 40.440(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.380(D) HA :: 4.546(D) HB2 :: 2.515(D) HB3 :: 2.618(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.810(D) Ave N Shift Values>> N :: 120.73(4.2) 1.F102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.34 C 0.29 HN Overlap>> 1.W62 1.W62 C Shift Assignments>> C :: 175.312(D) CA :: 57.444(D) CB :: 38.772(D) CD1 :: 131.380(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.249(D) HA :: 4.546(D) HB2 :: 3.088(D) HB3 :: 2.949(D) HD1 :: 7.157(D) HD2 :: 7.157(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.706(D) Ave N Shift Values>> N :: 120.69(4.18) 1.S103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.286(D) CA :: 57.983(D) CB :: 63.384(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.167(D) HA :: 4.314(D) HB2 :: 3.725(D) HB3 :: 3.725(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.992(D) Ave N Shift Values>> N :: 116.3(3.95) 1.F104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.35 C 0.28 C Shift Assignments>> C :: 174.621(D) CA :: 57.354(D) CB :: 39.045(D) CD1 :: 131.395(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.170(D) HA :: 4.545(D) HB2 :: 3.037(D) HB3 :: 3.037(D) HD1 :: 7.209(D) HD2 :: 7.209(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.000(D) Ave N Shift Values>> N :: 120.69(4.18) 1.R105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.4 C 0.29 K 0.18 G 0.06 L 0.05 C Shift Assignments>> C :: 172.924(D) CA :: 52.919(D) CB :: 29.973(D) CG :: 26.151(D) CD :: 42.805(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.101(D) HA :: 4.542(D) HB2 :: 1.717(D) HB3 :: 1.717(D) HG2 :: 1.540(D) HG3 :: 1.540(D) HD2 :: 3.142(D) HD3 :: 3.142(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.796(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.P106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.74 C 0.24 C Shift Assignments>> C :: 176.395(D) CA :: 62.366(D) CB :: 31.609(D) CG :: 26.991(D) CD :: 50.090(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.349(D) HB2 :: 2.267(D) HB3 :: 1.854(D) HG2 :: 1.962(D) HG3 :: 1.962(D) HD2 :: 3.596(D) HD3 :: 3.551(D) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.I107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 175.990(D) CA :: 60.925(D) CB :: 38.165(D) CG1 :: 26.989(D) CG2 :: 17.057(D) CD1 :: 12.600(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.350(D) HA :: 4.050(D) HB :: 1.820(D) HG12 :: 1.486(D) HG13 :: 1.195(D) HG21 :: 0.883(D) HG22 :: 0.883(D) HG23 :: 0.883(D) HD11 :: 0.885(D) HD12 :: 0.885(D) HD13 :: 0.885(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.380(D) Ave N Shift Values>> N :: 121.6(4.72) 1.E108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.32 C 0.31 K 0.12 Q 0.1 M 0.09 I 0.02 C Shift Assignments>> C :: 175.678(D) CA :: 55.915(D) CB :: 29.902(D) CG :: 35.729(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.578(D) HA :: 4.279(D) HB2 :: 1.906(D) HB3 :: 1.906(D) HG2 :: 2.239(D) HG3 :: 2.239(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.836(D) Ave N Shift Values>> N :: 120.68(3.68) 1.E109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.32 C 0.31 K 0.12 M 0.1 Q 0.1 I 0.02 C Shift Assignments>> C :: 174.661(D) CA :: 55.845(D) CB :: 29.990(D) CG :: 35.740(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.459(D) HA :: 4.273(D) HB2 :: 1.889 HB3 :: 1.889(D) HG2 :: 2.240(D) HG3 :: 2.240(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.847(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.65 M 0.28 C 0.03 L 0.01 C Shift Assignments>> C :: 182.321(D) CA :: 53.433(D) CB :: 19.505(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.096(D) HA :: 4.083(D) HB1 :: 1.320(D) HB2 :: 1.320(D) HB3 :: 1.320(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.124(D) Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 108 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 7 #Duplicate: 460 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 18 #Duplicate: 717 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 122 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 C = 169.813(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.9342e-02 1.G1 CA = 42.872(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3454e-02 1.S2 C = 173.924(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.2612e-01 1.S2 CA = 57.819(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.2315e-01 1.S2 CB = 63.389(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9349e-01 1.S2 H = 8.751(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.5715e-01 1.S2 HA = 4.461(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.0927e-01 1.S2 N = 115.528(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.4505e-01 1.H3 C = 174.207(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.4599e-01 1.H3 CA = 55.238(D), Expected = 56.37, Std = 2.4000, ChiSquare = 6.3716e-01 1.H3 CB = 28.916(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.3057e-01 1.H3 H = 8.769(D), Expected = 8.25, Std = 0.7400, ChiSquare = 4.8308e-01 1.H3 HA = 4.703(D), Expected = 4.62, Std = 0.5100, ChiSquare = 8.7072e-01 1.H3 HB2 = 3.226(D), Expected = 3.12, Std = 0.4300, ChiSquare = 8.0529e-01 1.H3 HB3 = 3.143(D), Expected = 3.11, Std = 0.4500, ChiSquare = 9.4154e-01 1.H3 N = 120.998(D), Expected = 119.44, Std = 4.5200, ChiSquare = 7.3033e-01 1.M4 C = 175.475(D), Expected = 176.30, Std = 2.1300, ChiSquare = 6.9852e-01 1.M4 CA = 55.003(D), Expected = 56.16, Std = 2.3400, ChiSquare = 6.2099e-01 1.M4 CB = 32.578(D), Expected = 32.90, Std = 2.2300, ChiSquare = 8.8519e-01 1.M4 CG = 31.360(D), Expected = 32.07, Std = 1.4500, ChiSquare = 6.2438e-01 1.M4 CE = 16.493(D), Expected = 17.21, Std = 3.4200, ChiSquare = 8.3394e-01 1.M4 H = 8.518(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.6720e-01 1.M4 HA = 4.420(D), Expected = 4.39, Std = 0.4600, ChiSquare = 9.4800e-01 1.M4 HB2 = 2.033(D), Expected = 2.03, Std = 0.3800, ChiSquare = 9.9370e-01 1.M4 HB3 = 1.939(D), Expected = 2.01, Std = 0.3600, ChiSquare = 8.4365e-01 1.M4 HG2 = 2.546(D), Expected = 2.44, Std = 0.3600, ChiSquare = 7.6842e-01 1.M4 HG3 = 2.490(D), Expected = 2.41, Std = 0.4000, ChiSquare = 8.4148e-01 1.M4 HE1 = 2.052(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.8290e-01 1.M4 HE2 = 2.052(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.8290e-01 1.M4 HE3 = 2.052(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.8290e-01 1.M4 N = 122.227(D), Expected = 120.10, Std = 3.8800, ChiSquare = 5.8356e-01 1.A5 C = 177.886(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.6853e-01 1.A5 CA = 52.314(D), Expected = 53.16, Std = 2.0600, ChiSquare = 6.8131e-01 1.A5 CB = 18.544(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.4740e-01 1.A5 H = 8.651(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.5225e-01 1.A5 HA = 4.310(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.0524e-01 1.A5 HB1 = 1.420(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7288e-01 1.A5 HB2 = 1.420(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7288e-01 1.A5 HB3 = 1.420(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.7288e-01 1.A5 N = 125.936(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.6456e-01 1.S6 C = 174.553(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.8939e-01 1.S6 CA = 58.928(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.6590e-01 1.S6 CB = 62.863(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.5063e-01 1.S6 H = 8.537(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.9034e-01 1.S6 HA = 4.313(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.4685e-01 1.S6 HB2 = 3.913(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.0940e-01 1.S6 HB3 = 3.874(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.8971e-01 1.S6 N = 115.890(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.1733e-01 1.A7 C = 178.091(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9381e-01 1.A7 CA = 53.203(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.8335e-01 1.A7 CB = 18.387(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.8155e-01 1.A7 H = 8.453(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7327e-01 1.A7 HA = 4.211(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.0712e-01 1.A7 HB1 = 1.390(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A7 HB2 = 1.390(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A7 HB3 = 1.390(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A7 N = 124.543(D), Expected = 123.23, Std = 3.7000, ChiSquare = 7.2269e-01 1.D8 C = 176.662(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.8679e-01 1.D8 CA = 54.381(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.4723e-01 1.D8 CB = 40.446(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.7911e-01 1.D8 H = 8.064(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.4074e-01 1.D8 HA = 4.551(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.4906e-01 1.D8 HB2 = 2.733(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.8074e-01 1.D8 HB3 = 2.733(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.0940e-01 1.D8 N = 118.618(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.1506e-01 1.L9 C = 178.873(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.6255e-01 1.L9 CA = 57.491(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.0483e-01 1.L9 CB = 41.745(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.3685e-01 1.L9 CD1 = 24.288(D), Expected = 24.73, Std = 1.7100, ChiSquare = 7.9604e-01 1.L9 H = 8.202(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.7791e-01 1.L9 HA = 4.084(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.1558e-01 1.L9 HB2 = 1.621(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.7888e-01 1.L9 HB3 = 1.763(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.9188e-01 1.L9 HD11 = 0.845(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8118e-01 1.L9 HD12 = 0.845(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8118e-01 1.L9 HD13 = 0.845(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8118e-01 1.L9 HD21 = 0.812(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5267e-01 1.L9 HD22 = 0.812(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5267e-01 1.L9 HD23 = 0.812(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.5267e-01 1.L9 N = 123.427(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.2219e-01 1.V10 C = 177.408(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.9738e-01 1.V10 CA = 66.686(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.6650e-01 1.V10 CB = 31.135(D), Expected = 32.66, Std = 1.9100, ChiSquare = 4.2462e-01 1.V10 CG1 = 20.919(D), Expected = 21.38, Std = 1.5300, ChiSquare = 7.6318e-01 1.V10 CG2 = 22.710(D), Expected = 21.31, Std = 1.7600, ChiSquare = 4.2635e-01 1.V10 H = 8.186(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.8354e-01 1.V10 HA = 3.435(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.0340e-01 1.V10 HB = 2.128(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.7581e-01 1.V10 HG11 = 0.885(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.6763e-01 1.V10 HG12 = 0.885(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.6763e-01 1.V10 HG13 = 0.885(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.6763e-01 1.V10 HG21 = 0.971(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.2682e-01 1.V10 HG22 = 0.971(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.2682e-01 1.V10 HG23 = 0.971(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.2682e-01 1.V10 N = 119.385(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.4167e-01 1.S11 C = 176.036(D), Expected = 174.53, Std = 1.7300, ChiSquare = 3.8402e-01 1.S11 CA = 61.229(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.0975e-01 1.S11 CB = 62.054(D), Expected = 63.80, Std = 1.5700, ChiSquare = 2.6609e-01 1.S11 H = 8.252(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.5113e-01 1.S11 HA = 4.068(D), Expected = 4.51, Std = 0.4300, ChiSquare = 3.0399e-01 1.S11 HB2 = 3.901(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.4227e-01 1.S11 HB3 = 3.901(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.2034e-01 1.S11 N = 115.027(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.4724e-01 1.S12 C = 176.540(D), Expected = 174.53, Std = 1.7300, ChiSquare = 2.4530e-01 1.S12 CA = 60.212(D), Expected = 58.57, Std = 2.1200, ChiSquare = 4.3862e-01 1.S12 CB = 62.720(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.9152e-01 1.S12 H = 8.053(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.0227e-01 1.S12 HA = 4.309(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.4018e-01 1.S12 HB2 = 3.939(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.3878e-01 1.S12 HB3 = 3.939(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.2386e-01 1.S12 N = 115.144(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.6978e-01 1.C13 C = 175.645(D), Expected = 174.78, Std = 1.9900, ChiSquare = 6.6380e-01 1.C13 CA = 63.729(D), Expected = 57.43, Std = 3.4100, ChiSquare = 6.4716e-02 1.C13 CB = 26.703(D), Expected = 34.15, Std = 6.7700, ChiSquare = 2.7133e-01 1.C13 H = 7.919(D), Expected = 8.42, Std = 0.6600, ChiSquare = 4.4780e-01 1.C13 HA = 4.046(D), Expected = 4.73, Std = 0.5700, ChiSquare = 2.3014e-01 1.C13 HB2 = 3.055(D), Expected = 2.95, Std = 0.4300, ChiSquare = 8.0709e-01 1.C13 HB3 = 2.440(D), Expected = 2.98, Std = 0.4500, ChiSquare = 2.3014e-01 1.C13 N = 118.211(D), Expected = 119.95, Std = 4.7900, ChiSquare = 7.1657e-01 1.K14 C = 177.590(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.8148e-01 1.K14 CA = 60.438(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.0980e-01 1.K14 CB = 31.655(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.3197e-01 1.K14 CG = 24.868(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.7442e-01 1.K14 CD = 29.099(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.1848e-01 1.K14 CE = 41.546(D), Expected = 41.78, Std = 0.9800, ChiSquare = 8.1128e-01 1.K14 H = 8.632(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.1974e-01 1.K14 HA = 3.668(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.7383e-01 1.K14 HB2 = 1.836(D), Expected = 1.79, Std = 0.2500, ChiSquare = 8.5401e-01 1.K14 HB3 = 1.901(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.4166e-01 1.K14 HG2 = 1.430(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.5308e-01 1.K14 HG3 = 1.341(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.2034e-01 1.K14 HD2 = 1.639(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.0765e-01 1.K14 HD3 = 1.606(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.8723e-01 1.K14 HE2 = 2.868(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.5656e-01 1.K14 HE3 = 2.845(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.7084e-01 1.K14 N = 120.074(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.9160e-01 1.D15 C = 177.731(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.5547e-01 1.D15 CA = 56.325(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.9005e-01 1.D15 CB = 40.092(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.1580e-01 1.D15 H = 7.732(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.9412e-01 1.D15 HA = 4.320(D), Expected = 4.61, Std = 0.3100, ChiSquare = 3.4954e-01 1.D15 HB2 = 2.620(D), Expected = 2.74, Std = 0.2900, ChiSquare = 6.7903e-01 1.D15 HB3 = 2.668(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.1214e-01 1.D15 N = 117.611(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.5771e-01 1.K16 C = 177.350(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.6418e-01 1.K16 CA = 58.984(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.4065e-01 1.K16 CB = 32.933(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.5631e-01 1.K16 CG = 25.344(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.4042e-01 1.K16 CE = 41.750(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.7558e-01 1.K16 H = 7.254(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.3120e-01 1.K16 HA = 3.662(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.6965e-01 1.K16 HB2 = 1.208(D), Expected = 1.79, Std = 0.2500, ChiSquare = 1.9912e-02 1.K16 HB3 = 1.208(D), Expected = 1.78, Std = 0.2600, ChiSquare = 2.7807e-02 1.K16 HG2 = -0.054(S), Expected = 1.38, Std = 0.2700, ChiSquare = 1.0896e-07 1.K16 HG3 = -0.083(S), Expected = 1.37, Std = 0.2900, ChiSquare = 5.4333e-07 1.K16 HE2 = 2.494(D), Expected = 2.93, Std = 0.2000, ChiSquare = 2.9257e-02 1.K16 HE3 = 2.494(D), Expected = 2.93, Std = 0.2000, ChiSquare = 2.9257e-02 1.K16 N = 117.878(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.2456e-01 1.L17 C = 177.545(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.8322e-01 1.L17 CA = 56.722(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.2763e-01 1.L17 CB = 41.870(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.8807e-01 1.L17 CD1 = 26.073(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.3223e-01 1.L17 CD2 = 23.648(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.9955e-01 1.L17 H = 8.138(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.9961e-01 1.L17 HA = 3.588(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.1936e-01 1.L17 HB2 = 1.735(D), Expected = 1.63, Std = 0.3400, ChiSquare = 7.5746e-01 1.L17 HB3 = 1.798(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.2652e-01 1.L17 HD11 = 0.747(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3211e-01 1.L17 HD12 = 0.747(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3211e-01 1.L17 HD13 = 0.747(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3211e-01 1.L17 HD21 = 0.700(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.3032e-01 1.L17 HD22 = 0.700(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.3032e-01 1.L17 HD23 = 0.700(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.3032e-01 1.L17 N = 115.652(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.2000e-01 1.A18 C = 178.298(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.1930e-01 1.A18 CA = 53.475(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.7847e-01 1.A18 CB = 18.121(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.7370e-01 1.A18 H = 7.080(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1948e-02 1.A18 HA = 3.984(D), Expected = 4.26, Std = 0.4200, ChiSquare = 5.1109e-01 1.A18 HB1 = 1.299(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4594e-01 1.A18 HB2 = 1.299(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4594e-01 1.A18 HB3 = 1.299(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4594e-01 1.A18 N = 116.045(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.2150e-02 1.Y19 C = 176.007(D), Expected = 175.39, Std = 1.8900, ChiSquare = 7.4408e-01 1.Y19 CA = 58.741(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.8477e-01 1.Y19 CB = 38.610(D), Expected = 39.16, Std = 2.2300, ChiSquare = 8.0519e-01 1.Y19 CD1 = 133.075(D), Expected = 132.54, Std = 1.3500, ChiSquare = 6.9189e-01 1.Y19 CE1 = 118.050(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0858e-01 1.Y19 H = 7.675(D), Expected = 8.37, Std = 0.7500, ChiSquare = 3.5410e-01 1.Y19 HA = 4.323(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.8354e-01 1.Y19 HB2 = 3.261(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.4280e-01 1.Y19 HB3 = 3.073(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.5955e-01 1.Y19 N = 115.556(D), Expected = 120.79, Std = 4.6900, ChiSquare = 2.6443e-01 1.F20 C = 176.160(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.5310e-01 1.F20 CA = 56.542(D), Expected = 58.25, Std = 2.7300, ChiSquare = 5.3155e-01 1.F20 CB = 38.561(D), Expected = 39.95, Std = 2.0400, ChiSquare = 4.9595e-01 1.F20 CD1 = 130.714(D), Expected = 131.38, Std = 1.3800, ChiSquare = 6.2937e-01 1.F20 H = 7.406(D), Expected = 8.42, Std = 0.7400, ChiSquare = 1.7060e-01 1.F20 HA = 4.652(D), Expected = 4.62, Std = 0.5800, ChiSquare = 9.5600e-01 1.F20 HB2 = 3.287(D), Expected = 2.99, Std = 0.3700, ChiSquare = 4.2215e-01 1.F20 HB3 = 3.558(D), Expected = 2.97, Std = 0.3800, ChiSquare = 1.2177e-01 1.F20 N = 118.275(D), Expected = 120.69, Std = 4.1800, ChiSquare = 5.6343e-01 1.R21 C = 177.095(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.7941e-01 1.R21 CA = 54.474(D), Expected = 56.95, Std = 2.4100, ChiSquare = 3.0424e-01 1.R21 CB = 30.097(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.5042e-01 1.R21 CG = 27.411(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.5119e-01 1.R21 CD = 42.589(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.4226e-01 1.R21 CZ = 159.351(D), Expected = 159.01, Std = 0.8700, ChiSquare = 6.9509e-01 1.R21 H = 8.714(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.2953e-01 1.R21 HA = 4.747(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.7832e-01 1.R21 HB2 = 2.299(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.9086e-02 1.R21 HB3 = 2.228(D), Expected = 1.78, Std = 0.2800, ChiSquare = 1.0960e-01 1.R21 HG2 = 1.915(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.1470e-01 1.R21 HG3 = 1.915(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.1470e-01 1.R21 HD2 = 3.423(D), Expected = 3.13, Std = 0.2300, ChiSquare = 2.0269e-01 1.R21 HD3 = 3.291(D), Expected = 3.13, Std = 0.2200, ChiSquare = 4.6428e-01 1.R21 HE = 8.185(D), Expected = 7.32, Std = 0.5200, ChiSquare = 9.6220e-02 1.R21 HH11 = 7.203(D), Expected = 6.74, Std = 0.3100, ChiSquare = 1.3529e-01 1.R21 HH12 = 7.203(D), Expected = 6.75, Std = 0.3200, ChiSquare = 1.5689e-01 1.R21 HH21 = 6.894(D), Expected = 6.72, Std = 0.3200, ChiSquare = 5.8661e-01 1.R21 HH22 = 6.894(D), Expected = 6.72, Std = 0.3300, ChiSquare = 5.9800e-01 1.R21 N = 119.140(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.0623e-01 1.R21 NE = 84.463(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.7743e-01 1.I22 C = 176.639(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.7449e-01 1.I22 CA = 65.114(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.0493e-01 1.I22 CB = 36.768(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.8595e-01 1.I22 CG1 = 29.005(D), Expected = 27.65, Std = 2.3200, ChiSquare = 5.5919e-01 1.I22 CG2 = 17.172(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.0646e-01 1.I22 CD1 = 11.952(D), Expected = 13.41, Std = 1.9100, ChiSquare = 4.4525e-01 1.I22 H = 8.708(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.2805e-01 1.I22 HA = 3.740(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.1140e-01 1.I22 HB = 1.967(D), Expected = 1.80, Std = 0.3100, ChiSquare = 5.9009e-01 1.I22 HG12 = 1.708(D), Expected = 1.30, Std = 0.4000, ChiSquare = 3.0773e-01 1.I22 HG13 = 1.308(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.6501e-01 1.I22 HG21 = 0.969(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.6006e-01 1.I22 HG22 = 0.969(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.6006e-01 1.I22 HG23 = 0.969(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.6006e-01 1.I22 HD11 = 0.968(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7168e-01 1.I22 HD12 = 0.968(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7168e-01 1.I22 HD13 = 0.968(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7168e-01 1.I22 N = 120.734(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.5443e-01 1.K23 C = 178.185(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.0009e-01 1.K23 CA = 59.978(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.6312e-01 1.K23 CB = 32.191(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.3394e-01 1.K23 CG = 24.110(D), Expected = 24.91, Std = 1.3100, ChiSquare = 5.4141e-01 1.K23 CD = 28.715(D), Expected = 28.78, Std = 1.3900, ChiSquare = 9.6270e-01 1.K23 CE = 41.565(D), Expected = 41.78, Std = 0.9800, ChiSquare = 8.2635e-01 1.K23 H = 8.267(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.4146e-01 1.K23 HA = 3.909(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.0969e-01 1.K23 HB2 = 1.956(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.0669e-01 1.K23 HB3 = 1.956(D), Expected = 1.78, Std = 0.2600, ChiSquare = 4.9845e-01 1.K23 HG2 = 1.430(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.5308e-01 1.K23 HG3 = 1.430(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.3609e-01 1.K23 HD2 = 1.595(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.5216e-01 1.K23 HD3 = 1.595(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.5216e-01 1.K23 HE2 = 2.960(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8076e-01 1.K23 HE3 = 2.960(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.8076e-01 1.K23 N = 118.184(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.6901e-01 1.E24 C = 178.542(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.4488e-01 1.E24 CA = 60.601(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.4636e-01 1.E24 CB = 28.859(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.1044e-01 1.E24 CG = 37.861(D), Expected = 36.01, Std = 1.5100, ChiSquare = 2.2026e-01 1.E24 H = 7.198(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.1189e-02 1.E24 HA = 4.056(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.3520e-01 1.E24 HB2 = 2.056(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.4202e-01 1.E24 HB3 = 2.056(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.4454e-01 1.E24 HG2 = 2.490(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.9137e-01 1.E24 HG3 = 2.490(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.9137e-01 1.E24 N = 117.651(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.1045e-01 1.L25 C = 178.081(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.9502e-01 1.L25 CA = 57.812(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.2794e-01 1.L25 CB = 42.172(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.1522e-01 1.L25 H = 7.980(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.1196e-01 1.L25 HA = 3.947(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2742e-01 1.L25 HD11 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L25 HD12 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L25 HD13 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L25 HD21 = 0.874(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.8390e-01 1.L25 HD22 = 0.874(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.8390e-01 1.L25 HD23 = 0.874(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.8390e-01 1.L25 N = 119.236(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.0018e-01 1.K26 C = 177.659(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.5863e-01 1.K26 CA = 60.741(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.2958e-02 1.K26 CB = 31.876(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.1184e-01 1.K26 H = 8.770(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.9013e-01 1.K26 HA = 3.806(D), Expected = 4.28, Std = 0.4500, ChiSquare = 2.9219e-01 1.K26 N = 117.457(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.6760e-01 1.D27 C = 180.796(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.3213e-02 1.D27 CA = 56.971(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.4315e-01 1.D27 CB = 40.196(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.6281e-01 1.D27 H = 7.671(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.4762e-01 1.D27 HA = 4.409(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.1673e-01 1.D27 HB2 = 2.843(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.2246e-01 1.D27 HB3 = 2.843(D), Expected = 2.70, Std = 0.2900, ChiSquare = 6.2194e-01 1.D27 N = 119.023(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.8443e-01 1.I28 C = 177.251(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.6304e-01 1.I28 CA = 65.328(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.7875e-01 1.I28 CB = 37.309(D), Expected = 38.58, Std = 2.0900, ChiSquare = 5.4310e-01 1.I28 CG1 = 28.366(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.5761e-01 1.I28 CG2 = 17.108(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.7485e-01 1.I28 CD1 = 15.132(D), Expected = 13.41, Std = 1.9100, ChiSquare = 3.6729e-01 1.I28 H = 8.039(D), Expected = 8.26, Std = 0.7100, ChiSquare = 7.5560e-01 1.I28 HA = 3.601(D), Expected = 4.20, Std = 0.5600, ChiSquare = 2.8478e-01 1.I28 HB = 1.938(D), Expected = 1.80, Std = 0.3100, ChiSquare = 6.5620e-01 1.I28 HG12 = 1.773(D), Expected = 1.30, Std = 0.4000, ChiSquare = 2.3701e-01 1.I28 HG13 = 1.082(D), Expected = 1.24, Std = 0.4000, ChiSquare = 6.9284e-01 1.I28 HG21 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I28 HG22 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I28 HG23 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I28 HD11 = 0.713(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.6544e-01 1.I28 HD12 = 0.713(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.6544e-01 1.I28 HD13 = 0.713(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.6544e-01 1.I28 N = 119.318(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.2876e-01 1.L29 C = 178.599(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.3573e-01 1.L29 CA = 58.535(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.9175e-01 1.L29 CB = 39.478(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.1998e-01 1.L29 CD1 = 23.979(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.6053e-01 1.L29 H = 8.220(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.0000e+00 1.L29 HA = 3.824(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.9128e-01 1.L29 HD11 = 1.773(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.0335e-04 1.L29 HD12 = 1.773(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.0335e-04 1.L29 HD13 = 1.773(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.0335e-04 1.L29 HD21 = 1.741(S), Expected = 0.76, Std = 0.2800, ChiSquare = 4.5906e-04 1.L29 HD22 = 1.741(S), Expected = 0.76, Std = 0.2800, ChiSquare = 4.5906e-04 1.L29 HD23 = 1.741(S), Expected = 0.76, Std = 0.2800, ChiSquare = 4.5906e-04 1.L29 N = 120.356(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.8988e-01 1.N30 C = 178.958(D), Expected = 175.16, Std = 1.7600, ChiSquare = 3.0931e-02 1.N30 CA = 56.241(D), Expected = 53.43, Std = 1.9400, ChiSquare = 1.4735e-01 1.N30 CB = 38.899(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.9319e-01 1.N30 CG = 175.776(D), Expected = 176.61, Std = 1.3300, ChiSquare = 5.3061e-01 1.N30 H = 8.687(D), Expected = 8.37, Std = 0.6500, ChiSquare = 6.2577e-01 1.N30 HA = 4.520(D), Expected = 4.70, Std = 0.3900, ChiSquare = 6.4441e-01 1.N30 HB2 = 2.924(D), Expected = 2.80, Std = 0.3400, ChiSquare = 7.1533e-01 1.N30 HB3 = 3.089(D), Expected = 2.78, Std = 0.3400, ChiSquare = 3.6344e-01 1.N30 HD21 = 7.934(D), Expected = 7.27, Std = 0.5200, ChiSquare = 2.0163e-01 1.N30 HD22 = 7.051(D), Expected = 7.20, Std = 0.5200, ChiSquare = 7.7447e-01 1.N30 N = 117.446(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.0321e-01 1.N30 ND2 = 114.907(D), Expected = 112.83, Std = 2.6000, ChiSquare = 4.2438e-01 1.Q31 C = 177.586(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.4173e-01 1.Q31 CA = 58.779(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.2421e-01 1.Q31 CB = 29.109(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.9635e-01 1.Q31 CG = 34.436(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.1511e-01 1.Q31 CD = 179.038(D), Expected = 179.68, Std = 1.1700, ChiSquare = 5.8320e-01 1.Q31 H = 8.184(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.5370e-01 1.Q31 HA = 4.055(D), Expected = 4.28, Std = 0.4400, ChiSquare = 6.0910e-01 1.Q31 HB2 = 2.299(D), Expected = 2.05, Std = 0.2800, ChiSquare = 3.7385e-01 1.Q31 HB3 = 2.173(D), Expected = 2.04, Std = 0.2900, ChiSquare = 6.4651e-01 1.Q31 HG2 = 2.301(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.4776e-01 1.Q31 HG3 = 2.646(D), Expected = 2.32, Std = 0.2900, ChiSquare = 2.6095e-01 1.Q31 HE21 = 7.238(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.8248e-01 1.Q31 HE22 = 6.847(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.4904e-01 1.Q31 N = 119.946(D), Expected = 119.92, Std = 4.0100, ChiSquare = 9.9483e-01 1.Q31 NE2 = 111.666(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.4781e-01 1.L32 C = 175.693(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.4120e-01 1.L32 CA = 54.393(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.6951e-01 1.L32 CB = 42.566(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.1608e-01 1.L32 CD1 = 26.202(D), Expected = 24.73, Std = 1.7100, ChiSquare = 3.8934e-01 1.L32 H = 7.893(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.1491e-01 1.L32 HA = 4.240(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6484e-01 1.L32 HB2 = 1.992(D), Expected = 1.63, Std = 0.3400, ChiSquare = 2.8701e-01 1.L32 HB3 = 1.992(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.4111e-01 1.L32 HG = 1.782(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.6336e-01 1.L32 HD11 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L32 HD12 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L32 HD13 = 0.873(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0285e-01 1.L32 HD21 = 0.807(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L32 HD22 = 0.807(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L32 HD23 = 0.807(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L32 N = 116.979(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.1917e-01 1.G33 C = 174.317(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.8646e-01 1.G33 CA = 45.707(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.9063e-01 1.G33 H = 7.834(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.9411e-01 1.G33 HA2 = 3.952(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.9601e-01 1.G33 HA3 = 3.952(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.5614e-01 1.G33 N = 108.299(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.0727e-01 1.L34 CA = 51.600(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.6865e-02 1.L34 CB = 43.531(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.3250e-01 1.L34 CD1 = 24.010(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.7372e-01 1.L34 CD2 = 22.370(D), Expected = 24.10, Std = 1.7800, ChiSquare = 3.3110e-01 1.L34 H = 7.986(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.1885e-01 1.L34 HA = 4.760(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.4919e-01 1.L34 HB2 = 1.284(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.0885e-01 1.L34 HB3 = 1.284(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.2694e-01 1.L34 HD11 = 0.768(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.9409e-01 1.L34 HD12 = 0.768(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.9409e-01 1.L34 HD13 = 0.768(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.9409e-01 1.L34 HD21 = 0.786(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.2602e-01 1.L34 HD22 = 0.786(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.2602e-01 1.L34 HD23 = 0.786(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.2602e-01 1.L34 N = 120.833(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.7808e-01 1.P35 C = 177.334(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.0755e-01 1.P35 CA = 62.741(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.3321e-01 1.P35 CB = 31.856(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.7617e-01 1.P35 CG = 27.337(D), Expected = 27.14, Std = 1.1800, ChiSquare = 8.6741e-01 1.P35 CD = 50.207(D), Expected = 50.28, Std = 1.0400, ChiSquare = 9.4404e-01 1.P35 HA = 4.365(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.0052e-01 1.P35 HB2 = 2.420(D), Expected = 2.05, Std = 0.3900, ChiSquare = 3.4276e-01 1.P35 HB3 = 2.420(D), Expected = 2.05, Std = 0.3900, ChiSquare = 3.4276e-01 1.P35 HG2 = 1.963(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.2696e-01 1.P35 HG3 = 1.963(D), Expected = 1.92, Std = 0.3700, ChiSquare = 9.0748e-01 1.P35 HD2 = 3.383(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.7530e-01 1.P35 HD3 = 3.383(D), Expected = 3.63, Std = 0.4000, ChiSquare = 5.3691e-01 1.K36 C = 174.406(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.1637e-01 1.K36 CA = 55.569(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.7215e-01 1.K36 CB = 33.225(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.3358e-01 1.K36 CG = 24.026(D), Expected = 24.91, Std = 1.3100, ChiSquare = 4.9980e-01 1.K36 CD = 29.494(D), Expected = 28.78, Std = 1.3900, ChiSquare = 6.0748e-01 1.K36 CE = 41.433(D), Expected = 41.78, Std = 0.9800, ChiSquare = 7.2328e-01 1.K36 H = 8.380(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.0259e-01 1.K36 HA = 4.288(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.8582e-01 1.K36 HB2 = 1.768(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.2988e-01 1.K36 HB3 = 1.768(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.6319e-01 1.K36 HG2 = 1.457(D), Expected = 1.38, Std = 0.2700, ChiSquare = 7.7550e-01 1.K36 HG3 = 1.457(D), Expected = 1.37, Std = 0.2900, ChiSquare = 7.6418e-01 1.K36 HE2 = 3.000(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.K36 HE3 = 3.000(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.K36 N = 117.589(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.8493e-01 1.Q37 C = 175.122(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.1767e-01 1.Q37 CA = 55.716(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.7976e-01 1.Q37 CB = 28.251(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.6649e-01 1.Q37 CG = 33.078(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.5946e-01 1.Q37 CD = 180.043(D), Expected = 179.68, Std = 1.1700, ChiSquare = 7.5637e-01 1.Q37 H = 7.698(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.9982e-01 1.Q37 HA = 4.392(D), Expected = 4.28, Std = 0.4400, ChiSquare = 7.9907e-01 1.Q37 HB2 = 2.059(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.7436e-01 1.Q37 HB3 = 2.059(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.4776e-01 1.Q37 HG2 = 2.406(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.6681e-01 1.Q37 HG3 = 2.406(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.6681e-01 1.Q37 HE21 = 7.589(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.6236e-01 1.Q37 HE22 = 6.917(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.5485e-01 1.Q37 N = 118.260(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.7890e-01 1.Q37 NE2 = 111.990(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.3479e-01 1.G38 C = 173.537(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.9542e-01 1.G38 CA = 43.315(D), Expected = 45.33, Std = 1.4200, ChiSquare = 1.5589e-01 1.G38 H = 8.449(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.8290e-01 1.G38 HA2 = 4.600(D), Expected = 3.95, Std = 0.4000, ChiSquare = 1.0416e-01 1.G38 HA3 = 3.803(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.5086e-01 1.G38 N = 109.855(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.8977e-01 1.K39 C = 176.803(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.6712e-01 1.K39 CA = 54.916(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.9249e-01 1.K39 CB = 32.893(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.7327e-01 1.K39 CG = 24.675(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.5763e-01 1.K39 CD = 28.619(D), Expected = 28.78, Std = 1.3900, ChiSquare = 9.0779e-01 1.K39 CE = 39.909(D), Expected = 41.78, Std = 0.9800, ChiSquare = 5.6238e-02 1.K39 H = 8.649(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.0266e-01 1.K39 HA = 4.395(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.9829e-01 1.K39 HB2 = 1.760(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.0448e-01 1.K39 HB3 = 1.760(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.3868e-01 1.K39 HG2 = 1.509(D), Expected = 1.38, Std = 0.2700, ChiSquare = 6.3281e-01 1.K39 HG3 = 1.509(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.3172e-01 1.K39 HD2 = 1.739(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0585e-01 1.K39 HD3 = 1.739(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0585e-01 1.K39 HE2 = 3.000(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.K39 HE3 = 3.000(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.K39 N = 117.627(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.9000e-01 1.K40 C = 177.366(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.5852e-01 1.K40 CA = 61.574(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.5378e-02 1.K40 CB = 31.924(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.2987e-01 1.K40 CG = 24.667(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.5284e-01 1.K40 CD = 29.096(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.2016e-01 1.K40 CE = 41.763(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.8616e-01 1.K40 H = 8.920(D), Expected = 8.22, Std = 0.6400, ChiSquare = 2.7406e-01 1.K40 HA = 3.599(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.3019e-01 1.K40 HB2 = 1.769(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.3306e-01 1.K40 HB3 = 1.862(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.5247e-01 1.K40 HG2 = 1.202(D), Expected = 1.38, Std = 0.2700, ChiSquare = 5.0973e-01 1.K40 HG3 = 1.202(D), Expected = 1.37, Std = 0.2900, ChiSquare = 5.6238e-01 1.K40 HD2 = 1.712(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.8327e-01 1.K40 HD3 = 1.712(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.8327e-01 1.K40 HE2 = 3.010(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8916e-01 1.K40 HE3 = 3.010(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8916e-01 1.K40 N = 121.705(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.9451e-01 1.Q41 C = 176.872(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.0575e-01 1.Q41 CA = 57.636(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.4270e-01 1.Q41 CB = 27.865(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.3072e-01 1.Q41 CG = 33.029(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.2988e-01 1.Q41 CD = 180.016(D), Expected = 179.68, Std = 1.1700, ChiSquare = 7.7397e-01 1.Q41 H = 9.017(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.9862e-01 1.Q41 HA = 3.731(D), Expected = 4.28, Std = 0.4400, ChiSquare = 2.1213e-01 1.Q41 HB2 = 2.132(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.6963e-01 1.Q41 HB3 = 1.809(D), Expected = 2.04, Std = 0.2900, ChiSquare = 4.2571e-01 1.Q41 HG2 = 2.471(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.0258e-01 1.Q41 HG3 = 2.351(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.1487e-01 1.Q41 HE21 = 8.064(D), Expected = 7.17, Std = 0.4600, ChiSquare = 5.1958e-02 1.Q41 HE22 = 6.908(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.4094e-01 1.Q41 N = 114.634(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.8743e-01 1.Q41 NE2 = 116.890(D), Expected = 111.81, Std = 2.2000, ChiSquare = 2.0939e-02 1.D42 C = 178.454(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.4817e-01 1.D42 CA = 56.593(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.2357e-01 1.D42 CB = 39.839(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.0616e-01 1.D42 H = 7.047(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.4393e-02 1.D42 HA = 4.297(D), Expected = 4.61, Std = 0.3100, ChiSquare = 3.1265e-01 1.D42 HB2 = 2.985(D), Expected = 2.74, Std = 0.2900, ChiSquare = 3.9821e-01 1.D42 HB3 = 2.695(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.8624e-01 1.D42 N = 115.980(D), Expected = 120.73, Std = 4.2000, ChiSquare = 2.5808e-01 1.L43 C = 177.872(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.6605e-01 1.L43 CA = 57.713(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.5057e-01 1.L43 CB = 40.214(D), Expected = 42.37, Std = 1.8600, ChiSquare = 2.4640e-01 1.L43 CG = 26.110(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.9750e-01 1.L43 CD1 = 26.046(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.4154e-01 1.L43 CD2 = 21.136(D), Expected = 24.10, Std = 1.7800, ChiSquare = 9.5879e-02 1.L43 H = 7.725(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.4634e-01 1.L43 HA = 3.787(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.5678e-01 1.L43 HB2 = 2.091(D), Expected = 1.63, Std = 0.3400, ChiSquare = 1.7514e-01 1.L43 HB3 = 1.290(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.3670e-01 1.L43 HG = 1.725(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.7507e-01 1.L43 HD11 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.L43 HD12 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.L43 HD13 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.L43 HD21 = 0.378(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7248e-01 1.L43 HD22 = 0.378(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7248e-01 1.L43 HD23 = 0.378(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7248e-01 1.L43 N = 119.074(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.7522e-01 1.I44 C = 177.711(D), Expected = 175.82, Std = 1.9500, ChiSquare = 3.3217e-01 1.I44 CA = 66.090(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.0551e-01 1.I44 CB = 38.013(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.8617e-01 1.I44 CG2 = 16.122(D), Expected = 17.36, Std = 1.6000, ChiSquare = 4.3908e-01 1.I44 CD1 = 13.312(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.5908e-01 1.I44 H = 7.867(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.7991e-01 1.I44 HA = 3.321(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.1650e-01 1.I44 HB = 1.813(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.6655e-01 1.I44 HG21 = 0.853(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.5499e-01 1.I44 HG22 = 0.853(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.5499e-01 1.I44 HG23 = 0.853(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.5499e-01 1.I44 HD11 = 0.751(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6501e-01 1.I44 HD12 = 0.751(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6501e-01 1.I44 HD13 = 0.751(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.6501e-01 1.I44 N = 118.343(D), Expected = 121.60, Std = 4.7200, ChiSquare = 4.9017e-01 1.D45 C = 178.392(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.6281e-01 1.D45 CA = 57.009(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.3592e-01 1.D45 CB = 39.419(D), Expected = 40.70, Std = 1.6700, ChiSquare = 4.4304e-01 1.D45 H = 8.503(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.6150e-01 1.D45 HA = 4.272(D), Expected = 4.61, Std = 0.3100, ChiSquare = 2.7557e-01 1.D45 HB2 = 2.619(D), Expected = 2.74, Std = 0.2900, ChiSquare = 6.7650e-01 1.D45 HB3 = 2.781(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.8001e-01 1.D45 N = 118.533(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.0091e-01 1.R46 C = 177.537(D), Expected = 176.49, Std = 2.1600, ChiSquare = 6.2787e-01 1.R46 CA = 59.048(D), Expected = 56.95, Std = 2.4100, ChiSquare = 3.8401e-01 1.R46 CB = 29.817(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.3388e-01 1.R46 CG = 27.551(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.8387e-01 1.R46 CD = 43.916(D), Expected = 43.10, Std = 1.1000, ChiSquare = 4.5820e-01 1.R46 H = 7.717(D), Expected = 8.24, Std = 0.6000, ChiSquare = 3.8339e-01 1.R46 HA = 3.991(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.2602e-01 1.R46 HB2 = 2.083(D), Expected = 1.79, Std = 0.2800, ChiSquare = 2.9536e-01 1.R46 HB3 = 2.083(D), Expected = 1.78, Std = 0.2800, ChiSquare = 2.7919e-01 1.R46 HG2 = 1.846(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.2453e-01 1.R46 HG3 = 1.846(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.2453e-01 1.R46 HE = 7.278(D), Expected = 7.32, Std = 0.5200, ChiSquare = 9.3563e-01 1.R46 N = 120.911(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.3848e-01 1.R46 NE = 84.467(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.7765e-01 1.V47 C = 177.671(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.2913e-01 1.V47 CA = 65.881(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.6325e-01 1.V47 CB = 30.931(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.6534e-01 1.V47 CG1 = 21.168(D), Expected = 21.38, Std = 1.5300, ChiSquare = 8.8980e-01 1.V47 CG2 = 22.072(D), Expected = 21.31, Std = 1.7600, ChiSquare = 6.6505e-01 1.V47 H = 7.445(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.3399e-01 1.V47 HA = 3.442(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.0780e-01 1.V47 HB = 2.100(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.3888e-01 1.V47 HG11 = 0.690(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.7851e-01 1.V47 HG12 = 0.690(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.7851e-01 1.V47 HG13 = 0.690(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.7851e-01 1.V47 HG21 = 0.884(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.5228e-01 1.V47 HG22 = 0.884(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.5228e-01 1.V47 HG23 = 0.884(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.5228e-01 1.V47 N = 117.438(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.7019e-01 1.L48 C = 179.581(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.1156e-01 1.L48 CA = 57.248(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.6963e-01 1.L48 CB = 40.720(D), Expected = 42.37, Std = 1.8600, ChiSquare = 3.7503e-01 1.L48 CG = 26.032(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.5492e-01 1.L48 CD1 = 22.809(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.6127e-01 1.L48 CD2 = 21.561(D), Expected = 24.10, Std = 1.7800, ChiSquare = 1.5375e-01 1.L48 H = 8.466(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.0509e-01 1.L48 HA = 3.847(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.1423e-01 1.L48 HB2 = 1.789(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.4004e-01 1.L48 HB3 = 1.452(D), Expected = 1.57, Std = 0.3600, ChiSquare = 7.4308e-01 1.L48 HG = 1.725(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.7507e-01 1.L48 HD11 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L48 HD12 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L48 HD13 = 0.874(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.0010e-01 1.L48 HD21 = 0.713(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L48 HD22 = 0.713(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L48 HD23 = 0.713(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6670e-01 1.L48 N = 117.085(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.2909e-01 1.A49 C = 178.926(D), Expected = 177.80, Std = 2.1800, ChiSquare = 6.0550e-01 1.A49 CA = 53.997(D), Expected = 53.16, Std = 2.0600, ChiSquare = 6.8451e-01 1.A49 CB = 17.631(D), Expected = 18.90, Std = 1.8500, ChiSquare = 4.9275e-01 1.A49 H = 7.953(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8058e-01 1.A49 HA = 4.123(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.4428e-01 1.A49 HB1 = 1.462(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4291e-01 1.A49 HB2 = 1.462(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4291e-01 1.A49 HB3 = 1.462(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.4291e-01 1.A49 N = 120.479(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.5717e-01 1.L50 C = 177.840(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.7721e-01 1.L50 CA = 55.652(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.9928e-01 1.L50 CB = 41.846(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.7816e-01 1.L50 CG = 26.454(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.0042e-01 1.L50 CD1 = 21.005(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.9379e-02 1.L50 CD2 = 22.621(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.0603e-01 1.L50 H = 7.428(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.2305e-01 1.L50 HA = 4.219(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.2985e-01 1.L50 HB2 = 1.980(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.0329e-01 1.L50 HB3 = 1.980(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.5475e-01 1.L50 HG = 1.607(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.3911e-01 1.L50 HD11 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L50 HD12 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L50 HD13 = 0.921(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7598e-01 1.L50 HD21 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L50 HD22 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L50 HD23 = 0.823(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.2198e-01 1.L50 N = 115.306(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.0105e-01 1.L51 C = 176.015(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.4772e-01 1.L51 CA = 54.693(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.6499e-01 1.L51 CB = 42.040(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.5918e-01 1.L51 CG = 26.505(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.3211e-01 1.L51 CD1 = 22.670(D), Expected = 24.73, Std = 1.7100, ChiSquare = 2.2833e-01 1.L51 CD2 = 23.457(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.1792e-01 1.L51 H = 7.642(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.7388e-01 1.L51 HA = 4.265(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.0684e-01 1.L51 HB2 = 1.968(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.2017e-01 1.L51 HB3 = 1.968(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.6892e-01 1.L51 HG = 1.598(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.6048e-01 1.L51 HD21 = 0.832(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9707e-01 1.L51 HD22 = 0.832(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9707e-01 1.L51 HD23 = 0.832(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9707e-01 1.L51 N = 115.880(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.3393e-01 1.T52 C = 173.733(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.3004e-01 1.T52 CA = 60.834(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.2851e-01 1.T52 CB = 69.704(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.6997e-01 1.T52 CG2 = 20.891(D), Expected = 21.44, Std = 1.3900, ChiSquare = 6.9287e-01 1.T52 H = 7.516(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.2394e-01 1.T52 HA = 4.348(D), Expected = 4.48, Std = 0.5000, ChiSquare = 7.9178e-01 1.T52 HB = 4.248(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.3303e-01 1.T52 HG21 = 1.194(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0335e-01 1.T52 HG22 = 1.194(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0335e-01 1.T52 HG23 = 1.194(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0335e-01 1.T52 N = 109.201(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.9812e-01 1.D53 C = 176.000(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.1682e-01 1.D53 CA = 54.185(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.7326e-01 1.D53 CB = 40.749(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.7659e-01 1.D53 CG = 179.984(D), Expected = 178.41, Std = 1.8400, ChiSquare = 3.9231e-01 1.D53 H = 8.280(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.3010e-01 1.D53 HA = 4.699(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.7404e-01 1.D53 HB2 = 2.652(D), Expected = 2.74, Std = 0.2900, ChiSquare = 7.6155e-01 1.D53 HB3 = 2.785(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.6944e-01 1.D53 N = 122.188(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.2848e-01 1.E54 C = 176.589(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.7161e-01 1.E54 CA = 56.604(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.0944e-01 1.E54 CB = 29.642(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.1607e-01 1.E54 CG = 35.710(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.4252e-01 1.E54 H = 8.588(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.8433e-01 1.E54 HA = 4.229(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.4253e-01 1.E54 HB2 = 1.936(D), Expected = 2.04, Std = 0.2200, ChiSquare = 6.3641e-01 1.E54 HB3 = 2.039(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.9653e-01 1.E54 HG2 = 2.273(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.6014e-01 1.E54 HG3 = 2.273(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.6014e-01 1.E54 N = 121.966(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.2675e-01 1.Q55 C = 176.554(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.3332e-01 1.Q55 CA = 56.165(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.3541e-01 1.Q55 CB = 28.555(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.8205e-01 1.Q55 CG = 33.313(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.1138e-01 1.Q55 CD = 179.851(D), Expected = 179.68, Std = 1.1700, ChiSquare = 8.8380e-01 1.Q55 H = 8.642(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.9610e-01 1.Q55 HA = 4.226(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.0232e-01 1.Q55 HB2 = 2.021(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.1751e-01 1.Q55 HB3 = 2.130(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.5630e-01 1.Q55 HG2 = 2.366(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.7397e-01 1.Q55 HG3 = 2.366(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.7397e-01 1.Q55 HE21 = 7.627(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.2048e-01 1.Q55 HE22 = 6.936(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.8449e-01 1.Q55 N = 120.727(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.4051e-01 1.Q55 NE2 = 112.704(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.8448e-01 1.G56 C = 174.146(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.5643e-01 1.G56 CA = 45.276(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.6967e-01 1.G56 H = 8.519(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.0886e-01 1.G56 HA2 = 3.951(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.9801e-01 1.G56 HA3 = 3.815(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.7373e-01 1.G56 N = 109.357(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.9743e-01 1.Q57 C = 175.872(D), Expected = 176.39, Std = 1.9600, ChiSquare = 7.9156e-01 1.Q57 CA = 55.650(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.5782e-01 1.Q57 CB = 28.723(D), Expected = 29.10, Std = 1.9700, ChiSquare = 8.4824e-01 1.Q57 CG = 33.358(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.4209e-01 1.Q57 CD = 179.875(D), Expected = 179.68, Std = 1.1700, ChiSquare = 8.6763e-01 1.Q57 H = 8.263(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.4471e-01 1.Q57 HA = 4.217(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.8615e-01 1.Q57 HB2 = 1.932(D), Expected = 2.05, Std = 0.2800, ChiSquare = 6.7344e-01 1.Q57 HB3 = 2.048(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.7799e-01 1.Q57 HG2 = 2.295(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.3130e-01 1.Q57 HG3 = 2.295(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.3130e-01 1.Q57 HE21 = 7.551(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.0752e-01 1.Q57 HE22 = 6.934(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.8136e-01 1.Q57 N = 119.207(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.5888e-01 1.Q57 NE2 = 112.550(D), Expected = 111.81, Std = 2.2000, ChiSquare = 7.3660e-01 1.R58 C = 175.819(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.5607e-01 1.R58 CA = 55.854(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.4927e-01 1.R58 CB = 29.944(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.8583e-01 1.R58 CG = 26.671(D), Expected = 27.31, Std = 1.6500, ChiSquare = 6.9855e-01 1.R58 CD = 42.770(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.6418e-01 1.R58 H = 8.279(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.4817e-01 1.R58 HA = 4.204(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8076e-01 1.R58 HB2 = 1.671(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.7084e-01 1.R58 HB3 = 1.671(D), Expected = 1.78, Std = 0.2800, ChiSquare = 6.9706e-01 1.R58 HG2 = 1.533(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.6181e-01 1.R58 HG3 = 1.482(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.1663e-01 1.R58 HD2 = 3.084(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.4148e-01 1.R58 HD3 = 3.084(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.3438e-01 1.R58 HE = 7.229(D), Expected = 7.32, Std = 0.5200, ChiSquare = 8.6108e-01 1.R58 N = 120.525(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.8261e-01 1.R58 NE = 84.322(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.6940e-01 1.H59 C = 174.248(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.5980e-01 1.H59 CA = 55.130(D), Expected = 56.37, Std = 2.4000, ChiSquare = 6.0539e-01 1.H59 CB = 28.953(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.4285e-01 1.H59 H = 8.397(D), Expected = 8.25, Std = 0.7400, ChiSquare = 8.4254e-01 1.H59 HA = 4.554(D), Expected = 4.62, Std = 0.5100, ChiSquare = 8.9703e-01 1.H59 HB2 = 3.069(D), Expected = 3.12, Std = 0.4300, ChiSquare = 9.0559e-01 1.H59 HB3 = 2.947(D), Expected = 3.11, Std = 0.4500, ChiSquare = 7.1719e-01 1.H59 N = 118.905(D), Expected = 119.44, Std = 4.5200, ChiSquare = 9.0578e-01 1.H60 C = 174.759(D), Expected = 175.19, Std = 2.1400, ChiSquare = 8.4038e-01 1.H60 CA = 55.589(D), Expected = 56.37, Std = 2.4000, ChiSquare = 7.4487e-01 1.H60 CB = 28.913(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.2957e-01 1.H60 H = 8.493(D), Expected = 8.25, Std = 0.7400, ChiSquare = 7.4263e-01 1.H60 HA = 4.553(D), Expected = 4.62, Std = 0.5100, ChiSquare = 8.9548e-01 1.H60 HB2 = 3.082(D), Expected = 3.12, Std = 0.4300, ChiSquare = 9.2958e-01 1.H60 HB3 = 2.963(D), Expected = 3.11, Std = 0.4500, ChiSquare = 7.4392e-01 1.H60 N = 119.527(D), Expected = 119.44, Std = 4.5200, ChiSquare = 9.8464e-01 1.G61 C = 173.752(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.8198e-01 1.G61 CA = 44.977(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.0368e-01 1.G61 H = 8.604(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.2127e-01 1.G61 HA2 = 3.958(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.8404e-01 1.G61 HA3 = 3.833(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.0839e-01 1.G61 N = 110.215(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4332e-01 1.W62 C = 176.442(D), Expected = 176.10, Std = 1.8900, ChiSquare = 8.5641e-01 1.W62 CA = 56.935(D), Expected = 57.71, Std = 2.6500, ChiSquare = 7.6994e-01 1.W62 CB = 29.018(D), Expected = 30.16, Std = 2.1900, ChiSquare = 6.0205e-01 1.W62 CD1 = 126.437(D), Expected = 126.16, Std = 1.7600, ChiSquare = 8.7494e-01 1.W62 CE3 = 120.312(D), Expected = 120.38, Std = 1.5000, ChiSquare = 9.6384e-01 1.W62 CZ2 = 114.016(D), Expected = 114.19, Std = 1.0900, ChiSquare = 8.7317e-01 1.W62 CZ3 = 119.415(D), Expected = 121.57, Std = 1.7600, ChiSquare = 2.2079e-01 1.W62 CH2 = 123.927(D), Expected = 123.75, Std = 1.3400, ChiSquare = 8.9491e-01 1.W62 H = 8.175(D), Expected = 8.35, Std = 0.8400, ChiSquare = 8.3497e-01 1.W62 HA = 4.658(D), Expected = 4.74, Std = 0.5500, ChiSquare = 8.8148e-01 1.W62 HB2 = 3.243(D), Expected = 3.22, Std = 0.3600, ChiSquare = 9.4906e-01 1.W62 HB3 = 3.337(D), Expected = 3.18, Std = 0.3600, ChiSquare = 6.6276e-01 1.W62 HD1 = 7.232(D), Expected = 7.16, Std = 0.3400, ChiSquare = 8.3229e-01 1.W62 HE1 = 10.230(D), Expected = 10.13, Std = 0.5300, ChiSquare = 8.5034e-01 1.W62 HE3 = 7.569(D), Expected = 7.17, Std = 1.0300, ChiSquare = 6.9848e-01 1.W62 HZ2 = 7.362(D), Expected = 7.14, Std = 0.8900, ChiSquare = 8.0302e-01 1.W62 HZ3 = 7.510(D), Expected = 6.68, Std = 1.0200, ChiSquare = 4.1580e-01 1.W62 HH2 = 7.109(D), Expected = 6.82, Std = 0.9400, ChiSquare = 7.5850e-01 1.W62 N = 120.700(D), Expected = 121.87, Std = 4.5800, ChiSquare = 7.9837e-01 1.W62 NE1 = 129.286(D), Expected = 129.48, Std = 2.5600, ChiSquare = 9.3959e-01 1.G63 C = 173.738(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.7629e-01 1.G63 CA = 45.052(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.4479e-01 1.G63 H = 8.452(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.7970e-01 1.G63 HA2 = 3.925(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.5016e-01 1.G63 HA3 = 3.833(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.0839e-01 1.G63 N = 110.195(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4703e-01 1.R64 C = 176.269(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.1851e-01 1.R64 CA = 55.779(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.2704e-01 1.R64 CB = 30.244(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.1419e-01 1.R64 CG = 26.739(D), Expected = 27.31, Std = 1.6500, ChiSquare = 7.2930e-01 1.R64 CD = 42.794(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.8087e-01 1.R64 H = 8.136(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.6239e-01 1.R64 HA = 4.287(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6918e-01 1.R64 HB2 = 1.847(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.3869e-01 1.R64 HB3 = 1.712(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.0812e-01 1.R64 HG2 = 1.587(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7932e-01 1.R64 HG3 = 1.587(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7932e-01 1.R64 HD2 = 3.170(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.6193e-01 1.R64 HD3 = 3.170(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.5573e-01 1.R64 HE = 7.233(D), Expected = 7.32, Std = 0.5200, ChiSquare = 8.6713e-01 1.R64 N = 120.374(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.5175e-01 1.R64 NE = 84.319(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.6923e-01 1.K65 C = 176.075(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.5103e-01 1.K65 CA = 56.435(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.5715e-01 1.K65 CB = 32.259(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.6134e-01 1.K65 CG = 24.337(D), Expected = 24.91, Std = 1.3100, ChiSquare = 6.6182e-01 1.K65 H = 8.483(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.8112e-01 1.K65 HA = 4.226(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.0448e-01 1.K65 HB2 = 1.781(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.7128e-01 1.K65 HB3 = 1.781(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.9693e-01 1.K65 HG2 = 1.432(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.4728e-01 1.K65 HG3 = 1.432(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.3071e-01 1.K65 N = 121.590(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.1668e-01 1.N66 C = 174.530(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.2038e-01 1.N66 CA = 53.042(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.4148e-01 1.N66 CB = 38.348(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.6086e-01 1.N66 CG = 176.400(D), Expected = 176.61, Std = 1.3300, ChiSquare = 8.7454e-01 1.N66 H = 8.413(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.4726e-01 1.N66 HA = 4.651(D), Expected = 4.70, Std = 0.3900, ChiSquare = 9.0002e-01 1.N66 HB2 = 2.804(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.9061e-01 1.N66 HB3 = 2.739(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.0402e-01 1.N66 HD21 = 7.681(D), Expected = 7.27, Std = 0.5200, ChiSquare = 4.2930e-01 1.N66 HD22 = 6.924(D), Expected = 7.20, Std = 0.5200, ChiSquare = 5.9558e-01 1.N66 N = 118.654(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.1424e-01 1.N66 ND2 = 113.118(D), Expected = 112.83, Std = 2.6000, ChiSquare = 9.1180e-01 1.S67 C = 173.894(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.1315e-01 1.S67 CA = 58.090(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.2088e-01 1.S67 CB = 63.205(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.0470e-01 1.S67 H = 8.289(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.9871e-01 1.S67 HA = 4.294(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.1544e-01 1.S67 HB2 = 3.825(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.4958e-01 1.S67 HB3 = 3.825(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.8458e-01 1.S67 N = 115.494(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.3831e-01 1.L68 C = 176.587(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.5460e-01 1.L68 CA = 54.124(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.8988e-01 1.L68 CB = 42.447(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.6698e-01 1.L68 CG = 26.684(D), Expected = 26.77, Std = 1.2500, ChiSquare = 9.4515e-01 1.L68 CD1 = 25.449(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.7414e-01 1.L68 CD2 = 23.358(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.7678e-01 1.L68 H = 8.063(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.0914e-01 1.L68 HA = 4.495(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0964e-01 1.L68 HB2 = 1.623(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.8357e-01 1.L68 HB3 = 1.623(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.8296e-01 1.L68 HG = 1.622(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.0376e-01 1.L68 HD11 = 0.876(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9462e-01 1.L68 HD12 = 0.876(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9462e-01 1.L68 HD13 = 0.876(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9462e-01 1.L68 HD21 = 0.846(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.5873e-01 1.L68 HD22 = 0.846(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.5873e-01 1.L68 HD23 = 0.846(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.5873e-01 1.L68 N = 123.552(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.9932e-01 1.T69 C = 174.998(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.2501e-01 1.T69 CA = 60.021(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.3379e-01 1.T69 CB = 70.896(D), Expected = 69.64, Std = 1.7000, ChiSquare = 4.6001e-01 1.T69 CG2 = 21.508(D), Expected = 21.44, Std = 1.3900, ChiSquare = 9.6098e-01 1.T69 H = 7.797(D), Expected = 8.27, Std = 0.6200, ChiSquare = 4.4552e-01 1.T69 HA = 4.490(D), Expected = 4.48, Std = 0.5000, ChiSquare = 9.8404e-01 1.T69 HB = 4.774(D), Expected = 4.17, Std = 0.3700, ChiSquare = 1.0259e-01 1.T69 HG21 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T69 HG22 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T69 HG23 = 1.363(D), Expected = 1.16, Std = 0.2800, ChiSquare = 4.6845e-01 1.T69 N = 112.637(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.4416e-01 1.K70 C = 177.539(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.9865e-01 1.K70 CA = 59.374(D), Expected = 56.84, Std = 2.2500, ChiSquare = 2.6007e-01 1.K70 CB = 31.830(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.9478e-01 1.K70 CG = 24.520(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.6592e-01 1.K70 CD = 29.285(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.1637e-01 1.K70 CE = 41.599(D), Expected = 41.78, Std = 0.9800, ChiSquare = 8.5347e-01 1.K70 H = 9.059(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.8988e-01 1.K70 HA = 3.941(D), Expected = 4.28, Std = 0.4500, ChiSquare = 4.5125e-01 1.K70 HB2 = 1.825(D), Expected = 1.79, Std = 0.2500, ChiSquare = 8.8866e-01 1.K70 HB3 = 1.825(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.6259e-01 1.K70 N = 120.128(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.0174e-01 1.E71 C = 178.499(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.5712e-01 1.E71 CA = 60.307(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.8741e-01 1.E71 CB = 27.903(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.3891e-01 1.E71 CG = 37.089(D), Expected = 36.01, Std = 1.5100, ChiSquare = 4.7488e-01 1.E71 CD = 183.610(D), Expected = 181.94, Std = 1.8500, ChiSquare = 3.6668e-01 1.E71 H = 8.699(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.5618e-01 1.E71 HA = 3.812(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.9748e-01 1.E71 HB2 = 2.149(D), Expected = 2.04, Std = 0.2200, ChiSquare = 6.2028e-01 1.E71 HB3 = 2.149(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.3556e-01 1.E71 HG2 = 2.505(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.5311e-01 1.E71 HG3 = 2.182(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.4218e-01 1.E71 N = 117.667(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.1293e-01 1.A72 C = 178.721(D), Expected = 177.80, Std = 2.1800, ChiSquare = 6.7268e-01 1.A72 CA = 54.601(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.8423e-01 1.A72 CB = 18.288(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.4079e-01 1.A72 H = 7.991(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2759e-01 1.A72 HA = 4.116(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.3171e-01 1.A72 HB1 = 1.572(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4249e-01 1.A72 HB2 = 1.572(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4249e-01 1.A72 HB3 = 1.572(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4249e-01 1.A72 N = 123.914(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.5334e-01 1.V73 C = 177.001(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.1840e-01 1.V73 CA = 66.211(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.1971e-01 1.V73 CB = 31.103(D), Expected = 32.66, Std = 1.9100, ChiSquare = 4.1497e-01 1.V73 CG1 = 20.988(D), Expected = 21.38, Std = 1.5300, ChiSquare = 7.9779e-01 1.V73 CG2 = 22.584(D), Expected = 21.31, Std = 1.7600, ChiSquare = 4.6915e-01 1.V73 H = 8.045(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.3004e-01 1.V73 HA = 3.470(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.2608e-01 1.V73 HB = 2.170(D), Expected = 1.99, Std = 0.3300, ChiSquare = 5.8544e-01 1.V73 HG11 = 0.829(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.6750e-01 1.V73 HG12 = 0.829(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.6750e-01 1.V73 HG13 = 0.829(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.6750e-01 1.V73 HG21 = 1.044(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.6056e-01 1.V73 HG22 = 1.044(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.6056e-01 1.V73 HG23 = 1.044(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.6056e-01 1.V73 N = 119.435(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.4930e-01 1.A74 C = 178.865(D), Expected = 177.80, Std = 2.1800, ChiSquare = 6.2517e-01 1.A74 CA = 54.687(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.5853e-01 1.A74 CB = 18.048(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.4513e-01 1.A74 H = 8.407(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3009e-01 1.A74 HA = 3.981(D), Expected = 4.26, Std = 0.4200, ChiSquare = 5.0651e-01 1.A74 HB1 = 1.366(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A74 HB2 = 1.366(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A74 HB3 = 1.366(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A74 N = 120.667(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.8850e-01 1.K75 C = 177.409(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.4342e-01 1.K75 CA = 58.914(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.5664e-01 1.K75 CB = 31.806(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.8597e-01 1.K75 CG = 24.565(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.9227e-01 1.K75 CD = 28.534(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.5953e-01 1.K75 CE = 41.724(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.5443e-01 1.K75 H = 7.930(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.5046e-01 1.K75 HA = 4.105(D), Expected = 4.28, Std = 0.4500, ChiSquare = 6.9736e-01 1.K75 HB2 = 1.966(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.8143e-01 1.K75 HB3 = 1.899(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.4717e-01 1.K75 HG2 = 1.438(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.2991e-01 1.K75 HG3 = 1.438(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.1461e-01 1.K75 HE2 = 2.787(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.7461e-01 1.K75 HE3 = 2.787(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.7461e-01 1.K75 N = 118.628(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.3786e-01 1.I76 C = 179.734(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.4731e-02 1.I76 CA = 64.835(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.4310e-01 1.I76 CB = 37.788(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.0473e-01 1.I76 CG1 = 29.427(D), Expected = 27.65, Std = 2.3200, ChiSquare = 4.4371e-01 1.I76 CG2 = 17.162(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.0151e-01 1.I76 CD1 = 13.585(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.2700e-01 1.I76 H = 7.478(D), Expected = 8.26, Std = 0.7100, ChiSquare = 2.7072e-01 1.I76 HA = 3.973(D), Expected = 4.20, Std = 0.5600, ChiSquare = 6.8521e-01 1.I76 HB = 2.032(D), Expected = 1.80, Std = 0.3100, ChiSquare = 4.5423e-01 1.I76 HG12 = 1.768(D), Expected = 1.30, Std = 0.4000, ChiSquare = 2.4200e-01 1.I76 HG13 = 1.190(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.0052e-01 1.I76 HG21 = 0.866(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.1997e-01 1.I76 HG22 = 0.866(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.1997e-01 1.I76 HG23 = 0.866(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.1997e-01 1.I76 HD11 = 0.817(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.9654e-01 1.I76 HD12 = 0.817(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.9654e-01 1.I76 HD13 = 0.817(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.9654e-01 1.I76 N = 120.231(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.7178e-01 1.V77 C = 176.939(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.3838e-01 1.V77 CA = 67.425(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.0381e-01 1.V77 CB = 30.885(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.5272e-01 1.V77 CG1 = 21.444(D), Expected = 21.38, Std = 1.5300, ChiSquare = 9.6663e-01 1.V77 CG2 = 22.485(D), Expected = 21.31, Std = 1.7600, ChiSquare = 5.0438e-01 1.V77 H = 8.325(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.6068e-01 1.V77 HA = 3.581(D), Expected = 4.16, Std = 0.5700, ChiSquare = 3.0973e-01 1.V77 HB = 2.421(D), Expected = 1.99, Std = 0.3300, ChiSquare = 1.9153e-01 1.V77 HG11 = 1.025(D), Expected = 0.84, Std = 0.2700, ChiSquare = 4.9323e-01 1.V77 HG12 = 1.025(D), Expected = 0.84, Std = 0.2700, ChiSquare = 4.9323e-01 1.V77 HG13 = 1.025(D), Expected = 0.84, Std = 0.2700, ChiSquare = 4.9323e-01 1.V77 HG21 = 0.984(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.9539e-01 1.V77 HG22 = 0.984(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.9539e-01 1.V77 HG23 = 0.984(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.9539e-01 1.V77 N = 122.505(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.6464e-01 1.D78 C = 178.122(D), Expected = 176.41, Std = 1.7700, ChiSquare = 3.3343e-01 1.D78 CA = 58.163(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.2783e-02 1.D78 CB = 41.459(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.4948e-01 1.D78 CG = 178.692(D), Expected = 178.41, Std = 1.8400, ChiSquare = 8.7819e-01 1.D78 H = 8.798(D), Expected = 8.33, Std = 0.5700, ChiSquare = 4.1162e-01 1.D78 HA = 4.392(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.8192e-01 1.D78 HB2 = 2.802(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.3071e-01 1.D78 HB3 = 2.761(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.3340e-01 1.D78 N = 120.524(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.6088e-01 1.D79 C = 178.921(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.5600e-01 1.D79 CA = 57.122(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.1533e-01 1.D79 CB = 39.850(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.1076e-01 1.D79 CG = 178.649(D), Expected = 178.41, Std = 1.8400, ChiSquare = 8.9665e-01 1.D79 H = 9.318(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.3037e-02 1.D79 HA = 4.405(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.0843e-01 1.D79 HB2 = 2.910(D), Expected = 2.74, Std = 0.2900, ChiSquare = 5.5774e-01 1.D79 HB3 = 2.647(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.5499e-01 1.D79 N = 119.762(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.1772e-01 1.T80 C = 175.367(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.7003e-01 1.T80 CA = 67.055(D), Expected = 62.15, Std = 2.7200, ChiSquare = 7.1340e-02 1.T80 CB = 67.692(D), Expected = 69.64, Std = 1.7000, ChiSquare = 2.5184e-01 1.T80 CG2 = 20.511(D), Expected = 21.44, Std = 1.3900, ChiSquare = 5.0391e-01 1.T80 H = 8.084(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.6418e-01 1.T80 HA = 3.846(D), Expected = 4.48, Std = 0.5000, ChiSquare = 2.0480e-01 1.T80 HB = 4.288(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.4979e-01 1.T80 HG21 = 0.864(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.9045e-01 1.T80 HG22 = 0.864(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.9045e-01 1.T80 HG23 = 0.864(D), Expected = 1.16, Std = 0.2800, ChiSquare = 2.9045e-01 1.T80 N = 117.347(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.4432e-01 1.Y81 C = 176.700(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.8823e-01 1.Y81 CA = 61.712(D), Expected = 58.02, Std = 2.6400, ChiSquare = 1.6197e-01 1.Y81 CB = 38.639(D), Expected = 39.16, Std = 2.2300, ChiSquare = 8.1527e-01 1.Y81 CD1 = 132.287(D), Expected = 132.54, Std = 1.3500, ChiSquare = 8.5134e-01 1.Y81 H = 8.830(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.3966e-01 1.Y81 HA = 4.269(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.1916e-01 1.Y81 HB2 = 3.452(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.4296e-01 1.Y81 HB3 = 3.268(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3326e-01 1.Y81 N = 123.735(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.3005e-01 1.R82 C = 178.748(D), Expected = 176.49, Std = 2.1600, ChiSquare = 2.9585e-01 1.R82 CA = 58.776(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.4864e-01 1.R82 CB = 29.459(D), Expected = 30.66, Std = 1.7700, ChiSquare = 4.9744e-01 1.R82 CG = 27.730(D), Expected = 27.31, Std = 1.6500, ChiSquare = 7.9907e-01 1.R82 CD = 42.703(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.1817e-01 1.R82 CZ = 159.043(D), Expected = 159.01, Std = 0.8700, ChiSquare = 9.6974e-01 1.R82 H = 8.755(D), Expected = 8.24, Std = 0.6000, ChiSquare = 3.9071e-01 1.R82 HA = 3.892(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.9029e-01 1.R82 HB2 = 1.917(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.5014e-01 1.R82 HB3 = 1.917(D), Expected = 1.78, Std = 0.2800, ChiSquare = 6.2464e-01 1.R82 HG2 = 1.917(D), Expected = 1.58, Std = 0.2700, ChiSquare = 2.1198e-01 1.R82 HG3 = 1.685(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.9736e-01 1.R82 HD2 = 3.251(D), Expected = 3.13, Std = 0.2300, ChiSquare = 5.9883e-01 1.R82 HD3 = 3.251(D), Expected = 3.13, Std = 0.2200, ChiSquare = 5.8232e-01 1.R82 HE = 7.540(D), Expected = 7.32, Std = 0.5200, ChiSquare = 6.7224e-01 1.R82 HH11 = 7.018(D), Expected = 6.74, Std = 0.3100, ChiSquare = 3.6984e-01 1.R82 HH12 = 7.018(D), Expected = 6.75, Std = 0.3200, ChiSquare = 4.0231e-01 1.R82 HH21 = 6.629(D), Expected = 6.72, Std = 0.3200, ChiSquare = 7.7612e-01 1.R82 HH22 = 6.629(D), Expected = 6.72, Std = 0.3300, ChiSquare = 7.8273e-01 1.R82 N = 118.508(D), Expected = 120.61, Std = 3.9000, ChiSquare = 5.8990e-01 1.R82 NE = 84.609(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.8577e-01 1.K83 C = 177.890(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.8545e-01 1.K83 CA = 58.614(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.3044e-01 1.K83 CB = 32.055(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.8017e-01 1.K83 H = 7.696(D), Expected = 8.22, Std = 0.6400, ChiSquare = 4.1293e-01 1.K83 HA = 4.031(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.8004e-01 1.K83 HB2 = 1.918(D), Expected = 1.79, Std = 0.2500, ChiSquare = 6.0865e-01 1.K83 HB3 = 1.918(D), Expected = 1.78, Std = 0.2600, ChiSquare = 5.9558e-01 1.K83 HE2 = 2.915(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.4021e-01 1.K83 HE3 = 2.915(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.4021e-01 1.K83 N = 118.075(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.5289e-01 1.M84 C = 177.036(D), Expected = 176.30, Std = 2.1300, ChiSquare = 7.2969e-01 1.M84 CA = 57.254(D), Expected = 56.16, Std = 2.3400, ChiSquare = 6.4013e-01 1.M84 CB = 32.169(D), Expected = 32.90, Std = 2.2300, ChiSquare = 7.4306e-01 1.M84 CG = 31.530(D), Expected = 32.07, Std = 1.4500, ChiSquare = 7.0958e-01 1.M84 CE = 16.661(D), Expected = 17.21, Std = 3.4200, ChiSquare = 8.7247e-01 1.M84 H = 7.748(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.9347e-01 1.M84 HA = 4.189(D), Expected = 4.39, Std = 0.4600, ChiSquare = 6.6214e-01 1.M84 HB2 = 2.139(D), Expected = 2.03, Std = 0.3800, ChiSquare = 7.7423e-01 1.M84 HB3 = 2.068(D), Expected = 2.01, Std = 0.3600, ChiSquare = 8.7201e-01 1.M84 HG2 = 2.671(D), Expected = 2.44, Std = 0.3600, ChiSquare = 5.2109e-01 1.M84 HG3 = 2.503(D), Expected = 2.41, Std = 0.4000, ChiSquare = 8.1615e-01 1.M84 HE1 = 1.940(D), Expected = 1.86, Std = 0.4700, ChiSquare = 8.6484e-01 1.M84 HE2 = 1.940(D), Expected = 1.86, Std = 0.4700, ChiSquare = 8.6484e-01 1.M84 HE3 = 1.940(D), Expected = 1.86, Std = 0.4700, ChiSquare = 8.6484e-01 1.M84 N = 118.233(D), Expected = 120.10, Std = 3.8800, ChiSquare = 6.3038e-01 1.Q85 C = 176.756(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.5187e-01 1.Q85 CA = 56.500(D), Expected = 56.62, Std = 2.1900, ChiSquare = 9.5630e-01 1.Q85 CB = 28.124(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.2030e-01 1.Q85 CG = 33.048(D), Expected = 33.72, Std = 1.1000, ChiSquare = 5.4126e-01 1.Q85 CD = 179.523(D), Expected = 179.68, Std = 1.1700, ChiSquare = 8.9325e-01 1.Q85 H = 7.843(D), Expected = 8.22, Std = 0.6200, ChiSquare = 5.4314e-01 1.Q85 HA = 3.993(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.1423e-01 1.Q85 HB2 = 1.966(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.6418e-01 1.Q85 HB3 = 1.966(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.9859e-01 1.Q85 HG2 = 1.966(D), Expected = 2.32, Std = 0.2900, ChiSquare = 2.2220e-01 1.Q85 HG3 = 1.966(D), Expected = 2.32, Std = 0.2900, ChiSquare = 2.2220e-01 1.Q85 HE21 = 6.625(D), Expected = 7.17, Std = 0.4600, ChiSquare = 2.3610e-01 1.Q85 HE22 = 6.483(D), Expected = 7.07, Std = 0.4900, ChiSquare = 2.3093e-01 1.Q85 N = 117.242(D), Expected = 119.92, Std = 4.0100, ChiSquare = 5.0424e-01 1.Q85 NE2 = 112.023(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.2287e-01 1.I86 C = 176.728(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.4147e-01 1.I86 CA = 61.995(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8417e-01 1.I86 CB = 37.856(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.2903e-01 1.I86 CG2 = 16.903(D), Expected = 17.36, Std = 1.6000, ChiSquare = 7.7517e-01 1.I86 CD1 = 12.527(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.4386e-01 1.I86 H = 7.715(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.4272e-01 1.I86 HA = 3.948(D), Expected = 4.20, Std = 0.5600, ChiSquare = 6.5271e-01 1.I86 HB = 1.825(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.3572e-01 1.I86 HG12 = 1.492(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.3123e-01 1.I86 HG13 = 1.154(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.2977e-01 1.I86 HG21 = 0.842(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.8485e-01 1.I86 HG22 = 0.842(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.8485e-01 1.I86 HG23 = 0.842(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.8485e-01 1.I86 HD11 = 0.789(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6672e-01 1.I86 HD12 = 0.789(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6672e-01 1.I86 HD13 = 0.789(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6672e-01 1.I86 N = 119.178(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.0786e-01 1.Q87 C = 175.836(D), Expected = 176.39, Std = 1.9600, ChiSquare = 7.7744e-01 1.Q87 CA = 56.075(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.0347e-01 1.Q87 CB = 28.735(D), Expected = 29.10, Std = 1.9700, ChiSquare = 8.5301e-01 1.Q87 CG = 33.319(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.1545e-01 1.Q87 H = 8.164(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.2803e-01 1.Q87 HA = 4.227(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.0412e-01 1.Q87 HB2 = 2.127(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.8332e-01 1.Q87 HB3 = 2.047(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.8074e-01 1.Q87 HG2 = 2.437(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.8662e-01 1.Q87 HG3 = 2.370(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.6311e-01 1.Q87 HE21 = 7.606(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.4322e-01 1.Q87 HE22 = 6.934(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.8136e-01 1.Q87 N = 121.380(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.1579e-01 1.Q87 NE2 = 112.687(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.9016e-01 1.C88 C = 173.428(D), Expected = 174.78, Std = 1.9900, ChiSquare = 4.9689e-01 1.C88 CA = 58.012(D), Expected = 57.43, Std = 3.4100, ChiSquare = 8.6448e-01 1.C88 CB = 27.697(D), Expected = 34.15, Std = 6.7700, ChiSquare = 3.4050e-01 1.C88 H = 8.238(D), Expected = 8.42, Std = 0.6600, ChiSquare = 7.8273e-01 1.C88 HA = 4.475(D), Expected = 4.73, Std = 0.5700, ChiSquare = 6.5461e-01 1.C88 HB2 = 2.916(D), Expected = 2.95, Std = 0.4300, ChiSquare = 9.3698e-01 1.C88 HB3 = 2.864(D), Expected = 2.98, Std = 0.4500, ChiSquare = 7.9658e-01 1.C88 N = 118.668(D), Expected = 119.95, Std = 4.7900, ChiSquare = 7.8898e-01 1.A89 C = 175.125(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.1980e-01 1.A89 CA = 50.615(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.1667e-01 1.A89 CB = 17.465(D), Expected = 18.90, Std = 1.8500, ChiSquare = 4.3794e-01 1.A89 H = 8.249(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3491e-01 1.A89 HA = 4.562(D), Expected = 4.26, Std = 0.4200, ChiSquare = 4.7211e-01 1.A89 HB1 = 1.394(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A89 HB2 = 1.394(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A89 HB3 = 1.394(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.5534e-01 1.A89 N = 127.014(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.0645e-01 1.P90 C = 176.381(D), Expected = 176.70, Std = 1.6900, ChiSquare = 8.5028e-01 1.P90 CA = 63.085(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.9570e-01 1.P90 CB = 31.491(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.3590e-01 1.P90 CG = 27.009(D), Expected = 27.14, Std = 1.1800, ChiSquare = 9.1160e-01 1.P90 CD = 50.067(D), Expected = 50.28, Std = 1.0400, ChiSquare = 8.3772e-01 1.P90 HA = 4.386(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.4685e-01 1.P90 HB2 = 2.265(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.8144e-01 1.P90 HB3 = 1.867(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.3890e-01 1.P90 HG2 = 1.994(D), Expected = 1.93, Std = 0.3600, ChiSquare = 8.5890e-01 1.P90 HG3 = 1.994(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.4148e-01 1.P90 HD2 = 3.769(D), Expected = 3.64, Std = 0.3600, ChiSquare = 7.2009e-01 1.P90 HD3 = 3.647(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.6610e-01 1.D91 C = 176.101(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.6141e-01 1.D91 CA = 53.752(D), Expected = 54.52, Std = 2.1000, ChiSquare = 7.1458e-01 1.D91 CB = 40.319(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.1953e-01 1.D91 H = 8.429(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.6211e-01 1.D91 HA = 4.394(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.8594e-01 1.D91 HB2 = 2.695(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.7669e-01 1.D91 HB3 = 2.654(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.7397e-01 1.D91 N = 119.209(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.1725e-01 1.L92 C = 177.406(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.3475e-01 1.L92 CA = 55.327(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8380e-01 1.L92 CB = 41.636(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.9312e-01 1.L92 CG = 26.463(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.0599e-01 1.L92 CD1 = 24.382(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.3874e-01 1.L92 CD2 = 22.822(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.7277e-01 1.L92 H = 8.208(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.8527e-01 1.L92 HA = 4.205(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.0670e-01 1.L92 HB2 = 1.621(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.7888e-01 1.L92 HB3 = 1.621(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.8734e-01 1.L92 HG = 1.617(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.1550e-01 1.L92 HD11 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.L92 HD12 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.L92 HD13 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.L92 HD21 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L92 HD22 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L92 HD23 = 0.809(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.6108e-01 1.L92 N = 122.571(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.8455e-01 1.A93 C = 178.033(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.1488e-01 1.A93 CA = 52.823(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.7005e-01 1.A93 CB = 18.496(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.2713e-01 1.A93 H = 8.305(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6108e-01 1.A93 HA = 4.245(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.7151e-01 1.A93 HB1 = 1.411(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.0132e-01 1.A93 HB2 = 1.411(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.0132e-01 1.A93 HB3 = 1.411(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.0132e-01 1.A93 N = 123.131(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.7865e-01 1.T94 C = 174.478(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.4596e-01 1.T94 CA = 61.892(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.2443e-01 1.T94 CB = 69.076(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.4007e-01 1.T94 CG2 = 21.162(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.4148e-01 1.T94 H = 7.994(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.5620e-01 1.T94 HA = 4.247(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.4122e-01 1.T94 HB = 4.229(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.7331e-01 1.T94 HG21 = 1.195(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0052e-01 1.T94 HG22 = 1.195(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0052e-01 1.T94 HG23 = 1.195(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.0052e-01 1.T94 N = 112.097(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.7556e-01 1.R95 C = 175.958(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.0545e-01 1.R95 CA = 55.803(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.3412e-01 1.R95 CB = 30.263(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.2253e-01 1.R95 CG = 26.514(D), Expected = 27.31, Std = 1.6500, ChiSquare = 6.2950e-01 1.R95 CD = 42.887(D), Expected = 43.10, Std = 1.1000, ChiSquare = 8.4646e-01 1.R95 H = 8.211(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.6145e-01 1.R95 HA = 4.336(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8076e-01 1.R95 HB2 = 1.743(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.6670e-01 1.R95 HB3 = 1.839(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.3311e-01 1.R95 HG2 = 1.629(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.5599e-01 1.R95 HG3 = 1.629(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.5599e-01 1.R95 HD2 = 3.138(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.7225e-01 1.R95 HD3 = 3.138(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.7099e-01 1.R95 HE = 7.232(D), Expected = 7.32, Std = 0.5200, ChiSquare = 8.6562e-01 1.R95 N = 122.704(D), Expected = 120.61, Std = 3.9000, ChiSquare = 5.9132e-01 1.R95 NE = 84.345(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.7071e-01 1.S96 C = 174.016(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.6638e-01 1.S96 CA = 58.011(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.9203e-01 1.S96 CB = 63.261(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.3136e-01 1.S96 H = 8.365(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.0372e-01 1.S96 HA = 4.383(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.6773e-01 1.S96 HB2 = 3.819(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.3340e-01 1.S96 HB3 = 3.819(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.6932e-01 1.S96 N = 116.390(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.8182e-01 1.H97 C = 174.186(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.3896e-01 1.H97 CA = 55.068(D), Expected = 56.37, Std = 2.4000, ChiSquare = 5.8747e-01 1.H97 CB = 28.839(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.0533e-01 1.H97 H = 8.541(D), Expected = 8.25, Std = 0.7400, ChiSquare = 6.9414e-01 1.H97 HA = 4.707(D), Expected = 4.62, Std = 0.5100, ChiSquare = 8.6455e-01 1.H97 HB2 = 3.230(D), Expected = 3.12, Std = 0.4300, ChiSquare = 7.9809e-01 1.H97 HB3 = 3.126(D), Expected = 3.11, Std = 0.4500, ChiSquare = 9.7164e-01 1.H97 N = 120.507(D), Expected = 119.44, Std = 4.5200, ChiSquare = 8.1338e-01 1.S98 C = 174.553(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.8939e-01 1.S98 CA = 58.046(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.0478e-01 1.S98 CB = 63.434(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.1567e-01 1.S98 H = 8.455(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.9014e-01 1.S98 HA = 4.450(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.8903e-01 1.S98 HB2 = 3.853(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.2582e-01 1.S98 HB3 = 3.853(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.5627e-01 1.S98 N = 116.801(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.9907e-01 1.G99 C = 173.856(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.2444e-01 1.G99 CA = 44.888(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.5560e-01 1.G99 H = 8.597(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.2837e-01 1.G99 HA2 = 3.998(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.0448e-01 1.G99 HA3 = 3.998(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.6501e-01 1.G99 N = 111.114(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.7898e-01 1.S100 C = 173.695(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.2934e-01 1.S100 CA = 57.909(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.5520e-01 1.S100 CB = 63.377(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.8760e-01 1.S100 H = 8.311(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.7298e-01 1.S100 HA = 4.422(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.3784e-01 1.S100 HB2 = 3.796(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.7208e-01 1.S100 HB3 = 3.796(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.1133e-01 1.S100 N = 115.398(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.1937e-01 1.D101 C = 175.547(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.2585e-01 1.D101 CA = 53.797(D), Expected = 54.52, Std = 2.1000, ChiSquare = 7.3063e-01 1.D101 CB = 40.440(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.7628e-01 1.D101 H = 8.380(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.3010e-01 1.D101 HA = 4.546(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.3644e-01 1.D101 HB2 = 2.515(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.3783e-01 1.D101 HB3 = 2.618(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.7736e-01 1.D101 N = 121.810(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.9707e-01 1.F102 C = 175.312(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.3340e-01 1.F102 CA = 57.444(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.6781e-01 1.F102 CB = 38.772(D), Expected = 39.95, Std = 2.0400, ChiSquare = 5.6363e-01 1.F102 CD1 = 131.380(D), Expected = 131.38, Std = 1.3800, ChiSquare = 1.0000e+00 1.F102 H = 8.249(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.1725e-01 1.F102 HA = 4.546(D), Expected = 4.62, Std = 0.5800, ChiSquare = 8.9848e-01 1.F102 HB2 = 3.088(D), Expected = 2.99, Std = 0.3700, ChiSquare = 7.9111e-01 1.F102 HB3 = 2.949(D), Expected = 2.97, Std = 0.3800, ChiSquare = 9.5593e-01 1.F102 HD1 = 7.157(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.6325e-01 1.F102 HD2 = 7.157(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.5621e-01 1.F102 N = 120.706(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.9695e-01 1.S103 C = 173.286(D), Expected = 174.53, Std = 1.7300, ChiSquare = 4.7209e-01 1.S103 CA = 57.983(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.8187e-01 1.S103 CB = 63.384(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9103e-01 1.S103 H = 8.167(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.4274e-01 1.S103 HA = 4.314(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.4852e-01 1.S103 HB2 = 3.725(D), Expected = 3.88, Std = 0.2900, ChiSquare = 5.9301e-01 1.S103 HB3 = 3.725(D), Expected = 3.87, Std = 0.3100, ChiSquare = 6.3997e-01 1.S103 N = 116.992(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.6093e-01 1.F104 C = 174.621(D), Expected = 175.49, Std = 2.1300, ChiSquare = 6.8329e-01 1.F104 CA = 57.354(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.4276e-01 1.F104 CB = 39.045(D), Expected = 39.95, Std = 2.0400, ChiSquare = 6.5731e-01 1.F104 CD1 = 131.395(D), Expected = 131.38, Std = 1.3800, ChiSquare = 9.9133e-01 1.F104 H = 8.170(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.3549e-01 1.F104 HA = 4.545(D), Expected = 4.62, Std = 0.5800, ChiSquare = 8.9711e-01 1.F104 HB2 = 3.037(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.9892e-01 1.F104 HB3 = 3.037(D), Expected = 2.97, Std = 0.3800, ChiSquare = 8.6005e-01 1.F104 HD1 = 7.209(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.1538e-01 1.F104 HD2 = 7.209(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.1069e-01 1.F104 N = 122.000(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.5398e-01 1.R105 C = 172.924(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.8754e-02 1.R105 CA = 52.919(D), Expected = 56.95, Std = 2.4100, ChiSquare = 9.4403e-02 1.R105 CB = 29.973(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.9792e-01 1.R105 CG = 26.151(D), Expected = 27.31, Std = 1.6500, ChiSquare = 4.8241e-01 1.R105 CD = 42.805(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.8856e-01 1.R105 H = 8.101(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.1680e-01 1.R105 HA = 4.542(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3646e-01 1.R105 HB2 = 1.717(D), Expected = 1.79, Std = 0.2800, ChiSquare = 7.9431e-01 1.R105 HB3 = 1.717(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.2198e-01 1.R105 HG2 = 1.540(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.8223e-01 1.R105 HG3 = 1.540(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.8223e-01 1.R105 HD2 = 3.142(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.5839e-01 1.R105 HD3 = 3.142(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.5650e-01 1.R105 N = 124.796(D), Expected = 120.61, Std = 3.9000, ChiSquare = 2.8312e-01 1.P106 C = 176.395(D), Expected = 176.70, Std = 1.6900, ChiSquare = 8.5678e-01 1.P106 CA = 62.366(D), Expected = 63.30, Std = 1.6400, ChiSquare = 5.6901e-01 1.P106 CB = 31.609(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.9616e-01 1.P106 CG = 26.991(D), Expected = 27.14, Std = 1.1800, ChiSquare = 8.9952e-01 1.P106 CD = 50.090(D), Expected = 50.28, Std = 1.0400, ChiSquare = 8.5504e-01 1.P106 HA = 4.349(D), Expected = 4.41, Std = 0.3600, ChiSquare = 8.6545e-01 1.P106 HB2 = 2.267(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.7793e-01 1.P106 HB3 = 1.854(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.1527e-01 1.P106 HG2 = 1.962(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.2917e-01 1.P106 HG3 = 1.962(D), Expected = 1.92, Std = 0.3700, ChiSquare = 9.0962e-01 1.P106 HD2 = 3.596(D), Expected = 3.64, Std = 0.3600, ChiSquare = 9.0272e-01 1.P106 HD3 = 3.551(D), Expected = 3.63, Std = 0.4000, ChiSquare = 8.4344e-01 1.I107 C = 175.990(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.3053e-01 1.I107 CA = 60.925(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.1094e-01 1.I107 CB = 38.165(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.4260e-01 1.I107 CG1 = 26.989(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.7571e-01 1.I107 CG2 = 17.057(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.4980e-01 1.I107 CD1 = 12.600(D), Expected = 13.41, Std = 1.9100, ChiSquare = 6.7150e-01 1.I107 H = 8.350(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.9913e-01 1.I107 HA = 4.050(D), Expected = 4.20, Std = 0.5600, ChiSquare = 7.8881e-01 1.I107 HB = 1.820(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.4856e-01 1.I107 HG12 = 1.486(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.4193e-01 1.I107 HG13 = 1.195(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.1043e-01 1.I107 HG21 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I107 HG22 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I107 HG23 = 0.883(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.7472e-01 1.I107 HD11 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I107 HD12 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I107 HD13 = 0.885(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.3745e-01 1.I107 N = 121.380(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.6282e-01 1.E108 C = 175.678(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.5294e-01 1.E108 CA = 55.915(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.9195e-01 1.E108 CB = 29.902(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.2725e-01 1.E108 CG = 35.729(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.5237e-01 1.E108 H = 8.578(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.9642e-01 1.E108 HA = 4.279(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.6476e-01 1.E108 HB2 = 1.906(D), Expected = 2.04, Std = 0.2200, ChiSquare = 5.4246e-01 1.E108 HB3 = 1.906(D), Expected = 2.04, Std = 0.2300, ChiSquare = 5.6016e-01 1.E108 HG2 = 2.239(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.3529e-01 1.E108 HG3 = 2.239(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.3529e-01 1.E108 N = 124.836(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.5875e-01 1.E109 C = 174.661(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.8222e-01 1.E109 CA = 55.845(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.7203e-01 1.E109 CB = 29.990(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.6532e-01 1.E109 CG = 35.740(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.5809e-01 1.E109 H = 8.459(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.4533e-01 1.E109 HA = 4.273(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.7588e-01 1.E109 HB3 = 1.889(D), Expected = 2.04, Std = 0.2300, ChiSquare = 5.1149e-01 1.E109 HG2 = 2.240(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.3888e-01 1.E109 HG3 = 2.240(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.3888e-01 1.E109 N = 122.847(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.5596e-01 1.A110 C = 182.321(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.8093e-02 1.A110 CA = 53.433(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.9457e-01 1.A110 CB = 19.505(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.4365e-01 1.A110 H = 8.096(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6239e-01 1.A110 HA = 4.083(D), Expected = 4.26, Std = 0.4200, ChiSquare = 6.7344e-01 1.A110 HB1 = 1.320(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1033e-01 1.A110 HB2 = 1.320(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1033e-01 1.A110 HB3 = 1.320(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.1033e-01 1.A110 N = 131.124(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.2883e-02