Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> H 0.2 E 0.19 R 0.19 Q 0.18 K 0.12 M 0.08 I 0.01 C Shift Assignments>> C :: 175.5(D) CA :: 56.72(D) CB :: 30.04(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) 1.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.63 K 0.1 M 0.1 I 0.08 Q 0.06 C Shift Assignments>> C :: 176.6(D) CA :: 57.51(D) CB :: 30.05(D) CG :: 36.40(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.428(D) HA :: 4.223(D) HB2 :: 1.960(D) HB3 :: 2.027(D) HG2 :: 2.226 HG3 :: 2.226 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.3(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.76 D 0.23 C Shift Assignments>> C :: 175.9(D) CA :: 53.76(D) CB :: 38.73(D) CG :: 176.9(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.474(D) HA :: 4.690(D) HB2 :: 2.917(D) HB3 :: 2.808(D) HD21 :: 6.956(D) HD22 :: 7.641(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.5(D) ND2 :: 112.1(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.75 R 0.23 G 0.01 C Shift Assignments>> C :: 177.7(D) CA :: 57.74(D) CB :: 32.56(D) CG :: 24.89(D) CD :: 29.03(D) CE :: 42.18(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.311(D) HA :: 4.230(D) HB2 :: 1.892(D) HB3 :: 1.836(D) HG2 :: 1.500(D) HG3 :: 1.456(D) HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.986 HE3 :: 2.986 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.7(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.71 E 0.27 HN Overlap>> 1.D20 1.D20 C Shift Assignments>> C :: 177.2(D) CA :: 58.23(D) CB :: 28.91(D) CG :: 34.48(D) CD :: 179.9(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.247(D) HA :: 4.239(D) HB2 :: 1.999(D) HB3 :: 2.159(D) HG2 :: 2.335(D) HG3 :: 2.399(D) HE21 :: 6.759(D) HE22 :: 7.503(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.6(D) NE2 :: 110.8(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 HN Overlap>> 1.L40 1.L40 C Shift Assignments>> C :: 177.6(D) CA :: 65.32(D) CB :: 31.99(D) CG1 :: 21.23(D) CG2 :: 21.97(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.843(D) HA :: 3.782(D) HB :: 2.145(D) HG11 :: 0.981(D) HG12 :: 0.981(D) HG13 :: 0.981(D) HG21 :: 1.041(D) HG22 :: 1.041(D) HG23 :: 1.041(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.1(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.52 I 0.35 K 0.07 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.9(D) CA :: 59.64(D) CB :: 29.47(D) CG :: 36.64(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.090(D) HA :: 3.978(D) HB2 :: 2.112 HB3 :: 2.112 HG2 :: 2.385(D) HG3 :: 2.311(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.4(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.51 K 0.15 I 0.14 Q 0.13 M 0.04 C Shift Assignments>> C :: 178.2(D) CA :: 59.12(D) CB :: 29.67(D) CG :: 35.69(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.133(D) HA :: 4.264(D) HB2 :: 2.131(D) HB3 :: 2.020(D) HG2 :: 2.350(D) HG3 :: 2.302(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.7(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.R62 1.R62 C Shift Assignments>> C :: 177.4(D) CA :: 65.82(D) CB :: 37.90(D) CG1 :: 30.61(D) CG2 :: 17.01(D) CD1 :: 13.12(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.799(D) HA :: 3.551(D) HB :: 1.932(D) HG12 :: 1.732 HG13 :: 1.732 HG21 :: 0.868(D) HG22 :: 0.868(D) HG23 :: 0.868(D) HD11 :: 0.870(D) HD12 :: 0.870(D) HD13 :: 0.870(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.93 R 0.05 C Shift Assignments>> C :: 180.1(D) CA :: 58.07(D) CB :: 41.69(D) CG :: 26.82(D) CD1 :: 23.22(D) CD2 :: 25.36 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.814(D) HA :: 4.108(D) HB2 :: 1.825(D) HB3 :: 1.549(D) HG :: 1.776(D) HD11 :: 0.878(D) HD12 :: 0.878(D) HD13 :: 0.878(D) HD21 :: 0.898 HD22 :: 0.898 HD23 :: 0.898 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.4(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.78 G 0.12 K 0.08 HN Overlap>> 1.R27 1.R27 C Shift Assignments>> C :: 179.5(D) CA :: 59.79(D) CB :: 30.14(D) CG :: 27.62(D) CD :: 43.27(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.918(D) HA :: 4.029(D) HB2 :: 2.087(D) HB3 :: 1.940(D) HG2 :: 1.744(D) HG3 :: 1.578(D) HD2 :: 3.315(D) HD3 :: 3.144(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.9(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 K 0.36 G 0.03 C Shift Assignments>> C :: 179.2(D) CA :: 58.13(D) CB :: 42.51(D) CG :: 27.79(D) CD1 :: 23.03(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.236(D) HA :: 4.075(D) HB2 :: 2.108(D) HB3 :: 1.341(D) HG :: 0.981(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.3(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.61 E 0.34 K 0.02 C Shift Assignments>> C :: 180.1(D) CA :: 60.27(D) CB :: 29.50(D) CG :: 37.42(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.780(D) HA :: 3.962(D) HB2 :: 2.252(D) HB3 :: 1.988(D) HG2 :: 2.676(D) HG3 :: 2.175(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.2(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 C Shift Assignments>> C :: 178.3(D) CA :: 58.98(D) CB :: 31.84(D) CG :: 24.98(D) CD :: 28.69(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.884(D) HB2 :: 2.077 HB3 :: 2.077 HD2 :: 1.686 HD3 :: 1.686 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.6(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.47 I 0.28 K 0.13 Q 0.08 M 0.01 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> C :: 179.8(D) CA :: 59.87(D) CB :: 29.23(D) CG :: 35.90(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.913(D) HA :: 4.155(D) HB2 :: 2.253 HB3 :: 2.253 HG2 :: 2.463(D) HG3 :: 2.318(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.1(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.3(D) CA :: 66.30(D) CB :: 38.13(D) CG1 :: 29.08(D) CG2 :: 16.96(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.274(D) HA :: 3.535(D) HB :: 1.930(D) HG12 :: 1.868 HG13 :: 1.868 HG21 :: 0.877(D) HG22 :: 0.877(D) HG23 :: 0.877(D) HD11 :: 1.005(D) HD12 :: 1.005(D) HD13 :: 1.005(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.51 I 0.34 K 0.08 Q 0.03 M 0.02 C Shift Assignments>> C :: 179.4(D) CA :: 59.89(D) CB :: 29.53(D) CG :: 36.43(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.891(D) HA :: 4.024(D) HB2 :: 2.249(D) HB3 :: 2.202(D) HG2 :: 2.510(D) HG3 :: 2.438(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.4(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.39 L 0.19 D 0.15 K 0.12 I 0.1 N 0.02 HN Overlap>> 1.Q7 1.Q7 C Shift Assignments>> C :: 179.8(D) CA :: 57.71(D) CB :: 40.56(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.231(D) HA :: 4.464(D) HB2 :: 2.873(D) HB3 :: 2.694(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.6(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.66 G 0.26 K 0.05 C Shift Assignments>> C :: 179.9(D) CA :: 58.37(D) CB :: 43.75(D) CG :: 27.14(D) CD1 :: 23.61(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.470(D) HA :: 4.122(D) HB2 :: 2.190(D) HB3 :: 1.381(D) HG :: 1.027(D) HD11 :: 0.915(D) HD12 :: 0.915(D) HD13 :: 0.915(D) HD21 :: 0.946(D) HD22 :: 0.946(D) HD23 :: 0.946(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.2(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.89 E 0.1 C Shift Assignments>> C :: 179.1(D) CA :: 59.42(D) CB :: 27.80(D) CG :: 33.98(D) CD :: 179.6(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.079(D) HA :: 4.093(D) HB2 :: 2.102(D) HB3 :: 2.351(D) HG2 :: 2.416(D) HG3 :: 2.597(D) HE21 :: 7.232(D) HE22 :: 6.718(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.0(D) NE2 :: 109.9(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.77 G 0.15 K 0.07 C Shift Assignments>> C :: 179.8(D) CA :: 59.44(D) CB :: 30.28(D) CG :: 27.62(D) CD :: 43.47(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.107(D) HA :: 4.200(D) HB2 :: 1.965(D) HB3 :: 2.105(D) HG2 :: 1.773(D) HG3 :: 1.883(D) HD2 :: 3.298(D) HD3 :: 3.278(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.9(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.M24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.77 Q 0.18 K 0.03 C Shift Assignments>> C :: 177.8(D) CA :: 58.59(D) CB :: 32.28(D) CG :: 32.00(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.005(D) HA :: 4.218(D) HB2 :: 2.619(D) HB3 :: 2.686(D) HG2 :: 2.149(D) HG3 :: 2.268(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.5(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.87 R 0.11 G 0.01 C Shift Assignments>> C :: 179.3(D) CA :: 59.29(D) CB :: 32.42(D) CG :: 24.57(D) CD :: 30.16(D) CE :: 42.03(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.465(D) HA :: 4.369(D) HB2 :: 1.948(D) HB3 :: 2.116(D) HG2 :: 1.409(D) HG3 :: 1.439(D) HD2 :: 1.635(D) HD3 :: 1.727(D) HE2 :: 2.982(D) HE3 :: 3.041(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.9(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 I 0.25 K 0.09 Q 0.04 M 0.03 C Shift Assignments>> C :: 179.4(D) CA :: 59.36(D) CB :: 29.62(D) CG :: 36.35(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.013(D) HA :: 4.152(D) HB2 :: 2.219(D) HB3 :: 2.047(D) HG2 :: 2.321(D) HG3 :: 2.504(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.2(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.77 G 0.18 K 0.03 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 179.8(D) CA :: 59.47(D) CB :: 30.06(D) CG :: 27.32(D) CD :: 43.58(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.946(D) HA :: 4.161(D) HB2 :: 2.061 HB3 :: 2.061 HG2 :: 1.868(D) HG3 :: 1.759(D) HD2 :: 3.274(D) HD3 :: 3.243(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Q28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.61 E 0.38 C Shift Assignments>> C :: 178.4(D) CA :: 59.41(D) CB :: 29.46(D) CG :: 35.26(D) CD :: 179.0(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.639(D) HA :: 4.269(D) HB2 :: 2.139(D) HB3 :: 2.023(D) HG2 :: 2.341(D) HG3 :: 2.307(D) HE21 :: 6.764(D) HE22 :: 7.672(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.3(D) NE2 :: 109.9(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.48 I 0.4 K 0.06 Q 0.02 M 0.01 HN Overlap>> 1.Y54 1.Y54 C Shift Assignments>> C :: 179.7(D) CA :: 59.91(D) CB :: 29.39(D) CG :: 36.63(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.346(D) HA :: 4.020(D) HB2 :: 2.124 HB3 :: 2.124 HG2 :: 2.275(D) HG3 :: 2.449(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.3(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.98 R 0.01 HN Overlap>> 1.E17 1.E17 C Shift Assignments>> C :: 180.1(D) CA :: 58.37(D) CB :: 41.49(D) CG :: 27.01(D) CD1 :: 23.91(D) CD2 :: 24.41(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.825(D) HA :: 4.231(D) HB2 :: 1.792(D) HB3 :: 1.907(D) HG :: 1.807(D) HD11 :: 0.941(D) HD12 :: 0.941(D) HD13 :: 0.941(D) HD21 :: 0.975(D) HD22 :: 0.975(D) HD23 :: 0.975(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.1(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.3(D) CA :: 62.34(D) CB :: 62.99(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.142(D) HA :: 4.322(D) HB2 :: 3.993 HB3 :: 3.993 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.5(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 K 0.47 C Shift Assignments>> C :: 179.5(D) CA :: 58.39(D) CB :: 41.62(D) CG :: 27.54(D) CD1 :: 24.23(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.651(D) HA :: 4.213(D) HB2 :: 1.685 HB3 :: 1.685 HG :: 1.653(D) HD11 :: 0.894(D) HD12 :: 0.894(D) HD13 :: 0.894(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.3(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.L63 1.L63 C Shift Assignments>> C :: 176.8(D) CA :: 67.13(D) CB :: 68.68(D) CG2 :: 21.72(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.419(D) HA :: 3.983(D) HB :: 4.434(D) HG21 :: 1.296(D) HG22 :: 1.296(D) HG23 :: 1.296(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.53 I 0.32 K 0.08 Q 0.03 M 0.02 HN Overlap>> 1.K52 1.K52 C Shift Assignments>> C :: 178.8(D) CA :: 59.82(D) CB :: 29.60(D) CG :: 36.40(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.189(D) HA :: 4.058(D) HB2 :: 2.100 HB3 :: 2.100 HG2 :: 2.405(D) HG3 :: 2.218(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.2(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.35 I 0.04 C Shift Assignments>> C :: 180.7(D) CA :: 55.20(D) CB :: 17.90(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.315(D) HA :: 4.217(D) HB1 :: 1.501(D) HB2 :: 1.501(D) HB3 :: 1.501(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.5(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.7(D) CA :: 62.08(D) CB :: 62.71(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.238(D) HA :: 4.233(D) HB2 :: 4.058(D) HB3 :: 4.131(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.0(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.97 R 0.02 C Shift Assignments>> C :: 180.0(D) CA :: 58.18(D) CB :: 41.64(D) CG :: 26.97(D) CD1 :: 24.74(D) CD2 :: 23.56(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.880(D) HA :: 4.113(D) HB2 :: 1.824(D) HB3 :: 1.899(D) HG :: 1.797(D) HD11 :: 0.980(D) HD12 :: 0.980(D) HD13 :: 0.980(D) HD21 :: 0.906(D) HD22 :: 0.906(D) HD23 :: 0.906(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.5(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.86 E 0.13 C Shift Assignments>> C :: 178.9(D) CA :: 58.91(D) CB :: 28.29(D) CG :: 34.05(D) CD :: 179.6(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.201(D) HA :: 4.100(D) HB2 :: 2.013(D) HB3 :: 2.244(D) HG2 :: 2.431(D) HG3 :: 2.616(D) HE21 :: 6.786(D) HE22 :: 7.456(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.0(D) NE2 :: 110.5(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.79 R 0.18 G 0.02 HN Overlap>> 1.Y54 1.Y54 C Shift Assignments>> C :: 177.6(D) CA :: 60.60(D) CB :: 32.38(D) CG :: 25.30(D) CD :: 29.70(D) CE :: 42.15(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.191(D) HA :: 3.883(D) HB2 :: 2.041(D) HB3 :: 2.001(D) HG2 :: 1.443(D) HG3 :: 1.324(D) HD2 :: 1.717(D) HD3 :: 1.686(D) HE2 :: 2.976(D) HE3 :: 2.942(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.3(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.94 R 0.04 G 0.01 HN Overlap>> 1.V8 1.V8 C Shift Assignments>> C :: 179.5(D) CA :: 58.27(D) CB :: 41.85(D) CG :: 26.90(D) CD1 :: 23.84(D) CD2 :: 25.08 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.738(D) HA :: 4.183(D) HB2 :: 1.876(D) HB3 :: 1.751(D) HG :: 1.655(D) HD11 :: 0.925(D) HD12 :: 0.925(D) HD13 :: 0.925(D) HD21 :: 0.899 HD22 :: 0.899 HD23 :: 0.899 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.1(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.75 E 0.24 C Shift Assignments>> C :: 180.0(D) CA :: 59.10(D) CB :: 28.47(D) CG :: 34.26(D) CD :: 180.2(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.828(D) HA :: 4.170(D) HB2 :: 2.268(D) HB3 :: 2.157(D) HG2 :: 2.440(D) HG3 :: 2.644(D) HE21 :: 7.368(D) HE22 :: 6.796(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.5(D) NE2 :: 110.1(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.72 G 0.2 K 0.06 C Shift Assignments>> C :: 178.7(D) CA :: 58.16(D) CB :: 43.59(D) CG :: 27.00(D) CD1 :: 23.60(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.078(D) HA :: 3.964(D) HB2 :: 1.340(D) HB3 :: 2.135(D) HG :: 1.935(D) HD11 :: 0.926(D) HD12 :: 0.926(D) HD13 :: 0.926(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.5(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.79 E 0.18 K 0.01 C Shift Assignments>> C :: 180.1(D) CA :: 60.44(D) CB :: 29.27(D) CG :: 37.99(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.738(D) HA :: 3.896(D) HB2 :: 2.322(D) HB3 :: 2.053(D) HG2 :: 2.219(D) HG3 :: 2.631(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.4(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.39 L 0.19 D 0.17 K 0.1 I 0.09 N 0.02 C Shift Assignments>> C :: 178.8(D) CA :: 57.49(D) CB :: 40.49(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.102(D) HA :: 4.470(D) HB2 :: 2.873(D) HB3 :: 2.713(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.1(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.93 R 0.06 C Shift Assignments>> C :: 178.7(D) CA :: 58.62(D) CB :: 31.55(D) CG :: 24.71(D) CD :: 28.54(D) CE :: 40.76(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.825(D) HA :: 4.220(D) HB2 :: 2.146(D) HB3 :: 2.023(D) HG2 :: 1.597(D) HG3 :: 1.581(D) HD2 :: 1.421(D) HD3 :: 1.770(D) HE2 :: 3.006(D) HE3 :: 2.897(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.5(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 HN Overlap>> 1.V60 1.V60 C Shift Assignments>> C :: 177.3(D) CA :: 67.82(D) CB :: 31.70(D) CG1 :: 21.35(D) CG2 :: 25.01(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.578(D) HA :: 3.436(D) HB :: 2.279(D) HG11 :: 0.905(D) HG12 :: 0.905(D) HG13 :: 0.905(D) HG21 :: 1.057(D) HG22 :: 1.057(D) HG23 :: 1.057(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.48 I 0.31 K 0.11 Q 0.06 M 0.01 HN Overlap>> 1.H55 1.H55 C Shift Assignments>> C :: 179.6(D) CA :: 59.94(D) CB :: 29.27(D) CG :: 36.05(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.848(D) HA :: 4.111(D) HB2 :: 2.252(D) HB3 :: 2.183(D) HG2 :: 2.425(D) HG3 :: 2.352(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.0(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.57 I 0.22 K 0.09 Q 0.05 M 0.04 C Shift Assignments>> C :: 179.7(D) CA :: 59.49(D) CB :: 29.82(D) CG :: 36.20(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.139(D) HA :: 4.112(D) HB2 :: 2.274(D) HB3 :: 2.087(D) HG2 :: 2.317(D) HG3 :: 2.435(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.9(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.63 L 0.21 G 0.13 HN Overlap>> 1.L56 1.L56 C Shift Assignments>> C :: 179.6(D) CA :: 58.06(D) CB :: 43.36(D) CG :: 27.95(D) CD1 :: 23.13(D) CD2 :: 27.16(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.557(D) HA :: 4.025(D) HB2 :: 1.314(D) HB3 :: 2.100(D) HD11 :: 0.877(D) HD12 :: 0.877(D) HD13 :: 0.877(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.6(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.95 R 0.02 G 0.01 C Shift Assignments>> C :: 180.0(D) CA :: 58.29(D) CB :: 42.09(D) CG :: 25.98(D) CD1 :: 23.90(D) CD2 :: 25.15(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.107(D) HA :: 4.067(D) HB2 :: 1.482(D) HB3 :: 1.952(D) HG :: 0.860(D) HD11 :: 0.917(D) HD12 :: 0.917(D) HD13 :: 0.917(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.0(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.7(D) CA :: 61.79(D) CB :: 62.83(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.883(D) HA :: 4.346(D) HB2 :: 4.099 HB3 :: 4.099 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.8(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.77 R 0.21 G 0.01 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 178.8(D) CA :: 59.78(D) CB :: 32.78(D) CG :: 25.58(D) CD :: 29.31(D) CE :: 42.08(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.202(D) HA :: 4.220(D) HB2 :: 1.966(D) HB3 :: 1.887(D) HG2 :: 1.499(D) HG3 :: 1.708(D) HD2 :: 1.620(D) HD3 :: 1.799(D) HE2 :: 2.869(D) HE3 :: 2.983(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.2(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N53 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> Y 0.52 I 0.15 D 0.12 L 0.08 N 0.07 E 0.02 M 0.01 C Shift Assignments>> C :: 176.8(D) CA :: 57.33(D) CB :: 39.01(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.777(D) HA :: 4.401(D) HB2 :: 3.272(D) HB3 :: 2.768(D) HD21 :: 6.602(D) HD22 :: 7.548(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.5(D) ND2 :: 105.0(S) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 HN Overlap>> 1.K39 1.E29 1.K39 1.E29 C Shift Assignments>> C :: 178.2(D) CA :: 60.84(D) CB :: 37.93(D) CD1 :: 133.4(D) CD2 :: 133.4(D) CE1 :: 118.2(D) CE2 :: 118.2(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.236(D) HA :: 4.372(D) HB2 :: 3.266(D) HB3 :: 3.188(D) HD1 :: 7.052(D) HD2 :: 7.052(D) HE1 :: 6.809(D) HE2 :: 6.809(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.3(D) Ave N Shift Values>> N :: 120.52(4.2) 1.H55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.99 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 178.6(D) CA :: 59.91(D) CB :: 29.79(D) CD2 :: 120.3(D) CE1 :: 138.2(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.817(D) HA :: 4.353(D) HB2 :: 3.357(D) HB3 :: 3.325(D) HD2 :: 7.103(D) HE1 :: 8.013(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.0(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.71 G 0.23 K 0.03 HN Overlap>> 1.L49 1.L49 C Shift Assignments>> C :: 178.9(D) CA :: 58.22(D) CB :: 43.64(D) CG :: 26.82(D) CD1 :: 23.37(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.522(D) HA :: 4.123(D) HB2 :: 2.170(D) HB3 :: 1.379(D) HG :: 1.025(D) HD11 :: 0.896(D) HD12 :: 0.896(D) HD13 :: 0.896(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.54 E 0.39 K 0.04 C Shift Assignments>> C :: 180.3(D) CA :: 60.28(D) CB :: 29.27(D) CG :: 36.95(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.856(D) HA :: 3.911(D) HB2 :: 2.246(D) HB3 :: 1.996(D) HG2 :: 2.248(D) HG3 :: 2.480(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.6(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.86 D 0.12 C Shift Assignments>> C :: 177.9(D) CA :: 56.10(D) CB :: 38.01(D) CG :: 175.9(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.735(D) HA :: 4.434(D) HB2 :: 2.747(D) HB3 :: 2.874(D) HD21 :: 6.759(D) HD22 :: 7.382(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.9(D) ND2 :: 110.9(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.58 I 0.11 K 0.1 Q 0.09 M 0.09 C Shift Assignments>> C :: 178.4(D) CA :: 58.71(D) CB :: 30.13(D) CG :: 35.97(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.098(D) HA :: 4.442(D) HB2 :: 2.144(D) HB3 :: 1.986(D) HG2 :: 2.114 HG3 :: 2.114 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.8(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 HN Overlap>> 1.V46 1.V46 C Shift Assignments>> C :: 177.4(D) CA :: 67.72(D) CB :: 31.63(D) CG1 :: 25.43(D) CG2 :: 21.67(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.669(D) HA :: 3.400(D) HB :: 2.122(D) HG11 :: 1.030(D) HG12 :: 1.030(D) HG13 :: 1.030(D) HG21 :: 0.891(D) HG22 :: 0.891(D) HG23 :: 0.891(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.6 A 0.34 I 0.04 C Shift Assignments>> C :: 180.5(D) CA :: 55.40(D) CB :: 18.03(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.725(D) HA :: 4.014(D) HB1 :: 1.496(D) HB2 :: 1.496(D) HB3 :: 1.496(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.8(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.75 K 0.19 G 0.05 HN Overlap>> 1.I11 1.I11 C Shift Assignments>> C :: 179.3(D) CA :: 59.52(D) CB :: 30.74(D) CG :: 27.48(D) CD :: 42.84(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.904(D) HA :: 3.965(D) HB2 :: 2.134(D) HB3 :: 1.884(D) HG2 :: 1.355(D) HG3 :: 1.645(D) HD2 :: 3.013(D) HD3 :: 3.417(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.57 G 0.33 K 0.07 R 0.01 HN Overlap>> 1.T33 1.T33 C Shift Assignments>> C :: 179.3(D) CA :: 58.08(D) CB :: 43.94(D) CG :: 27.74(D) CD1 :: 23.67(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.417(D) HA :: 3.972(D) HB2 :: 1.333(D) HB3 :: 1.969(D) HG :: 1.706(D) HD11 :: 0.817(D) HD12 :: 0.817(D) HD13 :: 0.817(D) HD21 :: 0.926(D) HD22 :: 0.926(D) HD23 :: 0.926(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.1(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.66 K 0.3 G 0.02 C Shift Assignments>> C :: 179.5(D) CA :: 60.80(D) CB :: 32.46(D) CG :: 27.40(D) CD :: 29.80(D) CE :: 41.96(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.955(D) HA :: 3.824(D) HB2 :: 1.784(D) HB3 :: 1.861(D) HG2 :: 1.788(D) HG3 :: 1.352(D) HD2 :: 1.635(D) HD3 :: 1.562(D) HE2 :: 3.037(D) HE3 :: 2.865(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.7(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.75 R 0.22 G 0.01 C Shift Assignments>> C :: 179.0(D) CA :: 58.67(D) CB :: 32.27(D) CG :: 25.22(D) CD :: 29.13(D) CE :: 42.26(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.291(D) HA :: 4.164(D) HB2 :: 1.926(D) HB3 :: 1.957(D) HG2 :: 1.617(D) HG3 :: 1.506(D) HD2 :: 1.688(D) HD3 :: 1.712(D) HE2 :: 2.986(D) HE3 :: 3.002(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.0(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.85 R 0.09 G 0.04 A 0.01 C Shift Assignments>> C :: 179.0(D) CA :: 57.12(D) CB :: 42.68(D) CG :: 26.46(D) CD1 :: 25.50(D) CD2 :: 23.06(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.441(D) HA :: 4.203(D) HB2 :: 2.081(D) HB3 :: 1.622(D) HG :: 1.856(D) HD11 :: 0.964(D) HD12 :: 0.964(D) HD13 :: 0.964(D) HD21 :: 0.908(D) HD22 :: 0.908(D) HD23 :: 0.908(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.7(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 176.6(D) CA :: 62.75(D) CB :: 32.62(D) CG1 :: 21.83(D) CG2 :: 21.51(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.677(D) HA :: 4.148(D) HB :: 2.241(D) HG11 :: 0.938(D) HG12 :: 0.938(D) HG13 :: 0.938(D) HG21 :: 0.991(D) HG22 :: 0.991(D) HG23 :: 0.991(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 113.8(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.91 L 0.07 C Shift Assignments>> C :: 174.2(D) CA :: 46.02(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.853(D) HA2 :: 3.876(D) HA3 :: 4.116(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.6(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 M 0.19 R 0.18 H 0.15 E 0.12 Q 0.06 V 0.05 C Shift Assignments>> C :: 180.7(D) CA :: 57.70(D) CB :: 31.95(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.751(D) HA :: 4.156(D) HB2 :: 1.673(D) HB3 :: 2.070(D) HG2 :: 2.156 HG3 :: 2.156 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 125.8(D) Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 66 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 67 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 0 C Shift Results: #Consistent: 2 #Duplicate: 309 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 40 #Duplicate: 453 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 73 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.H3 C = 175.5(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.9902e-01 1.H3 CA = 56.72(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.3101e-01 1.H3 CB = 30.04(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.2303e-01 1.E4 C = 176.6(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.8988e-01 1.E4 CA = 57.51(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.2757e-01 1.E4 CB = 30.05(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8145e-01 1.E4 CG = 36.40(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.0747e-01 1.E4 H = 8.428(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.6808e-01 1.E4 HA = 4.223(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.4749e-01 1.E4 HB2 = 1.960(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.7510e-01 1.E4 HB3 = 2.027(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.7220e-01 1.E4 N = 121.3(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5634e-01 1.N5 C = 175.9(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.2487e-01 1.N5 CA = 53.76(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.0684e-01 1.N5 CB = 38.73(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8112e-01 1.N5 CG = 176.9(D), Expected = 176.76, Std = 1.3800, ChiSquare = 9.1919e-01 1.N5 H = 8.474(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3156e-01 1.N5 HA = 4.690(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.5570e-01 1.N5 HB2 = 2.917(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.2997e-01 1.N5 HB3 = 2.808(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.6048e-01 1.N5 HD21 = 6.956(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.1174e-01 1.N5 HD22 = 7.641(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.0657e-01 1.N5 N = 119.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.8752e-01 1.N5 ND2 = 112.1(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.7068e-01 1.K6 C = 177.7(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.9611e-01 1.K6 CA = 57.74(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.1953e-01 1.K6 CB = 32.56(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9719e-01 1.K6 CG = 24.89(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.0000e+00 1.K6 CD = 29.03(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.4832e-01 1.K6 CE = 42.18(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.2359e-01 1.K6 H = 8.311(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4018e-01 1.K6 HA = 4.230(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2757e-01 1.K6 HB2 = 1.892(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.5415e-01 1.K6 HB3 = 1.836(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2217e-01 1.K6 HG2 = 1.500(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.1707e-01 1.K6 HG3 = 1.456(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.0501e-01 1.K6 N = 121.7(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.6311e-01 1.Q7 C = 177.2(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.4809e-01 1.Q7 CA = 58.23(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.3793e-01 1.Q7 CB = 28.91(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.7773e-01 1.Q7 CG = 34.48(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.1657e-01 1.Q7 CD = 179.9(D), Expected = 179.69, Std = 1.2900, ChiSquare = 8.7068e-01 1.Q7 H = 8.247(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.6350e-01 1.Q7 HA = 4.239(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4383e-01 1.Q7 HB2 = 1.999(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.3835e-01 1.Q7 HB3 = 2.159(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.1959e-01 1.Q7 HG2 = 2.335(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.5570e-01 1.Q7 HG3 = 2.399(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.0702e-01 1.Q7 HE21 = 6.759(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.8512e-01 1.Q7 HE22 = 7.503(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.7232e-01 1.Q7 N = 119.6(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3580e-01 1.Q7 NE2 = 110.8(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.3388e-01 1.V8 C = 177.6(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.9736e-01 1.V8 CA = 65.32(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.2241e-01 1.V8 CB = 31.99(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.7931e-01 1.V8 CG1 = 21.23(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.4839e-01 1.V8 CG2 = 21.97(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.4902e-01 1.V8 H = 7.843(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0467e-01 1.V8 HA = 3.782(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.8178e-01 1.V8 HB = 2.145(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.0612e-01 1.V8 HG11 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V8 HG12 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V8 HG13 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V8 HG21 = 1.041(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8940e-01 1.V8 HG22 = 1.041(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8940e-01 1.V8 HG23 = 1.041(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8940e-01 1.V8 N = 119.1(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.5319e-01 1.E9 C = 178.9(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9786e-01 1.E9 CA = 59.64(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6698e-01 1.E9 CB = 29.47(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.5356e-01 1.E9 CG = 36.64(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.5605e-01 1.E9 H = 8.090(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8417e-01 1.E9 HA = 3.978(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.0707e-01 1.E9 HG2 = 2.385(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.8395e-01 1.E9 HG3 = 2.311(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.8157e-01 1.E9 N = 120.4(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3816e-01 1.E10 C = 178.2(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9521e-01 1.E10 CA = 59.12(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.8910e-01 1.E10 CB = 29.67(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4330e-01 1.E10 CG = 35.69(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.2413e-01 1.E10 H = 8.133(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.3846e-01 1.E10 HA = 4.264(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.7276e-01 1.E10 HB2 = 2.131(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.9710e-01 1.E10 HB3 = 2.020(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9622e-01 1.E10 HG2 = 2.350(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.0324e-01 1.E10 HG3 = 2.302(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.1315e-01 1.E10 N = 120.7(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.9312e-01 1.I11 C = 177.4(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.1950e-01 1.I11 CA = 65.82(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1621e-01 1.I11 CB = 37.90(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.1781e-01 1.I11 CG1 = 30.61(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.4313e-02 1.I11 CG2 = 17.01(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.0220e-01 1.I11 CD1 = 13.12(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.5274e-01 1.I11 H = 7.799(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.7935e-01 1.I11 HA = 3.551(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.6135e-01 1.I11 HB = 1.932(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.0018e-01 1.I11 HG21 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I11 HG22 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I11 HG23 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I11 HD11 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I11 HD12 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I11 HD13 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I11 N = 119.4(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3030e-01 1.L12 C = 180.1(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.1625e-01 1.L12 CA = 58.07(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5005e-01 1.L12 CB = 41.69(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4156e-01 1.L12 CG = 26.82(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.7099e-01 1.L12 CD1 = 23.22(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.4548e-01 1.L12 H = 7.814(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2217e-01 1.L12 HA = 4.108(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.5194e-01 1.L12 HB2 = 1.825(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.2716e-01 1.L12 HB3 = 1.549(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.3580e-01 1.L12 HG = 1.776(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.2021e-01 1.L12 HD11 = 0.878(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L12 HD12 = 0.878(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L12 HD13 = 0.878(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4757e-01 1.L12 N = 118.4(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.7498e-01 1.R13 C = 179.5(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.2797e-01 1.R13 CA = 59.79(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.9109e-01 1.R13 CB = 30.14(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.5960e-01 1.R13 CG = 27.62(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.3260e-01 1.R13 CD = 43.27(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.0052e-01 1.R13 H = 7.918(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.9759e-01 1.R13 HA = 4.029(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.5577e-01 1.R13 HB2 = 2.087(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.7133e-01 1.R13 HB3 = 1.940(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.2032e-01 1.R13 HG2 = 1.744(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.1929e-01 1.R13 HG3 = 1.578(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.9575e-01 1.R13 HD2 = 3.315(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.1651e-01 1.R13 HD3 = 3.144(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.6562e-01 1.R13 N = 119.9(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.0679e-01 1.L14 C = 179.2(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6435e-01 1.L14 CA = 58.13(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3864e-01 1.L14 CB = 42.51(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1528e-01 1.L14 CG = 27.79(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.5852e-01 1.L14 CD1 = 23.03(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.8783e-01 1.L14 H = 8.236(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9264e-01 1.L14 HA = 4.075(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.0217e-01 1.L14 HB2 = 2.108(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.4300e-01 1.L14 HB3 = 1.341(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.1903e-01 1.L14 HG = 0.981(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.0893e-01 1.L14 N = 121.3(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.8582e-01 1.E15 C = 180.1(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.7639e-02 1.E15 CA = 60.27(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5810e-01 1.E15 CB = 29.50(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6684e-01 1.E15 CG = 37.42(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.7097e-01 1.E15 H = 8.780(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.4564e-01 1.E15 HA = 3.962(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.8241e-01 1.E15 HB2 = 2.252(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.6926e-01 1.E15 HB3 = 1.988(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.9306e-01 1.E15 HG2 = 2.676(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.3195e-02 1.E15 HG3 = 2.175(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.3317e-01 1.E15 N = 118.2(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.7785e-01 1.K16 C = 178.3(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.0654e-01 1.K16 CA = 58.98(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5615e-01 1.K16 CB = 31.84(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9354e-01 1.K16 CG = 24.98(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3652e-01 1.K16 CD = 28.69(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0259e-01 1.K16 H = 7.884(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.1005e-01 1.K16 N = 120.6(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.0499e-01 1.E17 C = 179.8(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.3295e-01 1.E17 CA = 59.87(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.2243e-01 1.E17 CB = 29.23(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5020e-01 1.E17 CG = 35.90(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.5992e-01 1.E17 H = 7.913(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7970e-01 1.E17 HA = 4.155(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.1677e-01 1.E17 HG2 = 2.463(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.5807e-01 1.E17 HG3 = 2.318(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.5725e-01 1.E17 N = 121.1(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.0166e-01 1.I18 C = 177.3(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5012e-01 1.I18 CA = 66.30(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.0118e-02 1.I18 CB = 38.13(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.0450e-01 1.I18 CG1 = 29.08(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.1480e-01 1.I18 CG2 = 16.96(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.7513e-01 1.I18 H = 8.274(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.9296e-01 1.I18 HA = 3.535(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.4941e-01 1.I18 HB = 1.930(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.0499e-01 1.I18 HG21 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.I18 HG22 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.I18 HG23 = 0.877(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.9189e-01 1.I18 HD11 = 1.005(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.6242e-01 1.I18 HD12 = 1.005(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.6242e-01 1.I18 HD13 = 1.005(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.6242e-01 1.I18 N = 120.0(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.3301e-01 1.E19 C = 179.4(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.9448e-01 1.E19 CA = 59.89(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.1882e-01 1.E19 CB = 29.53(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8019e-01 1.E19 CG = 36.43(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.8800e-01 1.E19 H = 7.891(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5684e-01 1.E19 HA = 4.024(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.8148e-01 1.E19 HB2 = 2.249(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.7550e-01 1.E19 HB3 = 2.202(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.5666e-01 1.E19 HG2 = 2.510(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.5310e-01 1.E19 HG3 = 2.438(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.9280e-01 1.E19 N = 120.4(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3816e-01 1.D20 C = 179.8(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.2033e-02 1.D20 CA = 57.71(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.3683e-01 1.D20 CB = 40.56(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.4341e-01 1.D20 H = 8.231(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9166e-01 1.D20 HA = 4.464(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.9377e-01 1.D20 HB2 = 2.873(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.5622e-01 1.D20 HB3 = 2.694(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.0335e-01 1.D20 N = 119.6(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8561e-01 1.L21 C = 179.9(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.4164e-01 1.L21 CA = 58.37(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9668e-01 1.L21 CB = 43.75(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4370e-01 1.L21 CG = 27.14(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.4346e-01 1.L21 CD1 = 23.61(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.8511e-01 1.L21 H = 8.470(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.1196e-01 1.L21 HA = 4.122(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7355e-01 1.L21 HB2 = 2.190(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.8030e-02 1.L21 HB3 = 1.381(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.9941e-01 1.L21 HG = 1.027(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.4329e-01 1.L21 HD11 = 0.915(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L21 HD12 = 0.915(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L21 HD13 = 0.915(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5567e-01 1.L21 HD21 = 0.946(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5638e-01 1.L21 HD22 = 0.946(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5638e-01 1.L21 HD23 = 0.946(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5638e-01 1.L21 N = 122.2(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.3053e-01 1.Q22 C = 179.1(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.5250e-01 1.Q22 CA = 59.42(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8293e-01 1.Q22 CB = 27.80(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.4502e-01 1.Q22 CG = 33.98(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.4289e-01 1.Q22 CD = 179.6(D), Expected = 179.69, Std = 1.2900, ChiSquare = 9.4438e-01 1.Q22 H = 9.079(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.4541e-01 1.Q22 HA = 4.093(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.8748e-01 1.Q22 HB2 = 2.102(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.3523e-01 1.Q22 HB3 = 2.351(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.3715e-01 1.Q22 HG2 = 2.416(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.2217e-01 1.Q22 HG3 = 2.597(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.8977e-01 1.Q22 HE21 = 7.232(D), Expected = 7.24, Std = 0.4500, ChiSquare = 9.8582e-01 1.Q22 HE22 = 6.718(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.9248e-01 1.Q22 N = 121.0(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.5783e-01 1.Q22 NE2 = 109.9(D), Expected = 111.87, Std = 1.7200, ChiSquare = 2.5206e-01 1.R23 C = 179.8(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.4929e-02 1.R23 CA = 59.44(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4774e-01 1.R23 CB = 30.28(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.1847e-01 1.R23 CG = 27.62(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.3260e-01 1.R23 CD = 43.47(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.2463e-01 1.R23 H = 8.107(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2740e-01 1.R23 HA = 4.200(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.2790e-01 1.R23 HB2 = 1.965(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.1689e-01 1.R23 HB3 = 2.105(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.1790e-01 1.R23 HG2 = 1.773(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.5214e-01 1.R23 HG3 = 1.883(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.3690e-01 1.R23 HD2 = 3.298(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.5829e-01 1.R23 HD3 = 3.278(D), Expected = 3.10, Std = 0.2600, ChiSquare = 4.9359e-01 1.R23 N = 119.9(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.0679e-01 1.M24 C = 177.8(D), Expected = 176.18, Std = 2.0900, ChiSquare = 4.3827e-01 1.M24 CA = 58.59(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.6609e-01 1.M24 CB = 32.28(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.5127e-01 1.M24 CG = 32.00(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.9357e-01 1.M24 H = 8.005(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.7084e-01 1.M24 HA = 4.218(D), Expected = 4.41, Std = 0.4800, ChiSquare = 6.8916e-01 1.M24 HB2 = 2.619(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.3211e-02 1.M24 HB3 = 2.686(D), Expected = 1.99, Std = 0.3400, ChiSquare = 4.0652e-02 1.M24 HG2 = 2.149(D), Expected = 2.42, Std = 0.3500, ChiSquare = 4.3876e-01 1.M24 HG3 = 2.268(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.4817e-01 1.M24 N = 119.5(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.6873e-01 1.K25 C = 179.3(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8352e-01 1.K25 CA = 59.29(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8749e-01 1.K25 CB = 32.42(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3533e-01 1.K25 CG = 24.57(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7703e-01 1.K25 CD = 30.16(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.6652e-01 1.K25 CE = 42.03(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.6443e-01 1.K25 H = 8.465(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.4671e-01 1.K25 HA = 4.369(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.2198e-01 1.K25 HB2 = 1.948(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.0158e-01 1.K25 HB3 = 2.116(D), Expected = 1.74, Std = 0.2700, ChiSquare = 1.6374e-01 1.K25 HG2 = 1.409(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.8076e-01 1.K25 HG3 = 1.439(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.5059e-01 1.K25 HD2 = 1.635(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.0953e-01 1.K25 HD3 = 1.727(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.6376e-01 1.K25 HE2 = 2.982(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.4419e-01 1.K25 HE3 = 3.041(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.1247e-01 1.K25 N = 121.9(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2162e-01 1.E26 C = 179.4(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.9448e-01 1.E26 CA = 59.36(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2903e-01 1.E26 CB = 29.62(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.2062e-01 1.E26 CG = 36.35(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.4017e-01 1.E26 H = 8.013(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.9107e-01 1.E26 HA = 4.152(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.1109e-01 1.E26 HB2 = 2.219(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.4332e-01 1.E26 HB3 = 2.047(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.0427e-01 1.E26 HG2 = 2.321(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.0812e-01 1.E26 HG3 = 2.504(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.4828e-01 1.E26 N = 119.2(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7272e-01 1.R27 C = 179.8(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.4929e-02 1.R27 CA = 59.47(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4247e-01 1.R27 CB = 30.06(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.2654e-01 1.R27 CG = 27.32(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2696e-01 1.R27 CD = 43.58(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.3317e-01 1.R27 H = 7.946(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.2983e-01 1.R27 HA = 4.161(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.6252e-01 1.R27 HG2 = 1.868(D), Expected = 1.57, Std = 0.2700, ChiSquare = 2.6972e-01 1.R27 HG3 = 1.759(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.5015e-01 1.R27 HD2 = 3.274(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.2109e-01 1.R27 HD3 = 3.243(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.8232e-01 1.R27 N = 120.0(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.2790e-01 1.Q28 C = 178.4(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.8381e-01 1.Q28 CA = 59.41(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8447e-01 1.Q28 CB = 29.46(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.8207e-01 1.Q28 CG = 35.26(D), Expected = 33.76, Std = 1.1100, ChiSquare = 1.7658e-01 1.Q28 CD = 179.0(D), Expected = 179.69, Std = 1.2900, ChiSquare = 5.9273e-01 1.Q28 H = 8.639(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.7760e-01 1.Q28 HA = 4.269(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9819e-01 1.Q28 HB2 = 2.139(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.2184e-01 1.Q28 HB3 = 2.023(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.9145e-01 1.Q28 HG2 = 2.341(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.3801e-01 1.Q28 HG3 = 2.307(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.5325e-01 1.Q28 HE21 = 6.764(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.9016e-01 1.Q28 HE22 = 7.672(D), Expected = 7.02, Std = 0.4400, ChiSquare = 1.3839e-01 1.Q28 N = 119.3(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.6982e-01 1.Q28 NE2 = 109.9(D), Expected = 111.87, Std = 1.7200, ChiSquare = 2.5206e-01 1.E29 C = 179.7(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.4670e-01 1.E29 CA = 59.91(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.1526e-01 1.E29 CB = 29.39(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.1850e-01 1.E29 CG = 36.63(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.6213e-01 1.E29 H = 8.346(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.7837e-01 1.E29 HA = 4.020(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.7481e-01 1.E29 HG2 = 2.275(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8100e-01 1.E29 HG3 = 2.449(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.6571e-01 1.E29 N = 120.3(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.1533e-01 1.L30 C = 180.1(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.1625e-01 1.L30 CA = 58.37(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9668e-01 1.L30 CB = 41.49(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6271e-01 1.L30 CG = 27.01(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.3438e-01 1.L30 CD1 = 23.91(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.1045e-01 1.L30 CD2 = 24.41(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.3229e-01 1.L30 H = 7.825(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3323e-01 1.L30 HA = 4.231(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.4981e-01 1.L30 HB2 = 1.792(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.9245e-01 1.L30 HB3 = 1.907(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.8237e-01 1.L30 HG = 1.807(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6812e-01 1.L30 HD11 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01 1.L30 HD12 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01 1.L30 HD13 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01 1.L30 HD21 = 0.975(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9821e-01 1.L30 HD22 = 0.975(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9821e-01 1.L30 HD23 = 0.975(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.9821e-01 1.L30 N = 121.1(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4549e-01 1.S31 C = 177.3(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1920e-01 1.S31 CA = 62.34(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.0327e-02 1.S31 CB = 62.99(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.8417e-01 1.S31 H = 8.142(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.1506e-01 1.S31 HA = 4.322(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.9284e-01 1.S31 N = 116.5(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.5016e-01 1.L32 C = 179.5(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.0491e-01 1.L32 CA = 58.39(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9344e-01 1.L32 CB = 41.62(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.1360e-01 1.L32 CG = 27.54(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.8962e-01 1.L32 CD1 = 24.23(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.5795e-01 1.L32 H = 8.651(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.1718e-01 1.L32 HA = 4.213(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.1991e-01 1.L32 HG = 1.653(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6477e-01 1.L32 HD11 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01 1.L32 HD12 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01 1.L32 HD13 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01 1.L32 N = 125.3(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.7775e-01 1.T33 C = 176.8(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.9911e-01 1.T33 CA = 67.13(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.7993e-02 1.T33 CB = 68.68(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.1946e-01 1.T33 CG2 = 21.72(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.7828e-01 1.T33 H = 8.419(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.7280e-01 1.T33 HA = 3.983(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.2034e-01 1.T33 HB = 4.434(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.2371e-01 1.T33 HG21 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.T33 HG22 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.T33 HG23 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.T33 N = 120.0(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.3494e-01 1.E34 C = 178.8(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.2230e-01 1.E34 CA = 59.82(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.3163e-01 1.E34 CB = 29.60(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.1159e-01 1.E34 CG = 36.40(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.0747e-01 1.E34 H = 8.189(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.1112e-01 1.E34 HA = 4.058(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3958e-01 1.E34 HG2 = 2.405(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.2032e-01 1.E34 HG3 = 2.218(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.8435e-01 1.E34 N = 122.2(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.6019e-01 1.A35 C = 180.7(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6463e-01 1.A35 CA = 55.20(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9815e-01 1.A35 CB = 17.90(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.4414e-01 1.A35 H = 8.315(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4800e-01 1.A35 HA = 4.217(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2215e-01 1.A35 HB1 = 1.501(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6140e-01 1.A35 HB2 = 1.501(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6140e-01 1.A35 HB3 = 1.501(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6140e-01 1.A35 N = 121.5(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2505e-01 1.S36 C = 176.7(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.2655e-01 1.S36 CA = 62.08(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.0455e-01 1.S36 CB = 62.71(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.6143e-01 1.S36 H = 8.238(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4325e-01 1.S36 HA = 4.233(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.3691e-01 1.S36 HB2 = 4.058(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.7646e-01 1.S36 HB3 = 4.131(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.9800e-01 1.S36 N = 115.0(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.1613e-01 1.L37 C = 180.0(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.2846e-01 1.L37 CA = 58.18(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2941e-01 1.L37 CB = 41.64(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.2155e-01 1.L37 CG = 26.97(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.6287e-01 1.L37 CD1 = 24.74(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.8996e-01 1.L37 CD2 = 23.56(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.7317e-01 1.L37 H = 7.880(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.9026e-01 1.L37 HA = 4.113(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.5963e-01 1.L37 HB2 = 1.824(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.2908e-01 1.L37 HB3 = 1.899(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9244e-01 1.L37 HG = 1.797(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.8447e-01 1.L37 HD11 = 0.980(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.1140e-01 1.L37 HD12 = 0.980(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.1140e-01 1.L37 HD13 = 0.980(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.1140e-01 1.L37 HD21 = 0.906(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4392e-01 1.L37 HD22 = 0.906(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4392e-01 1.L37 HD23 = 0.906(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4392e-01 1.L37 N = 123.5(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.7411e-01 1.Q38 C = 178.9(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.8411e-01 1.Q38 CA = 58.91(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.7419e-01 1.Q38 CB = 28.29(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.2095e-01 1.Q38 CG = 34.05(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.9389e-01 1.Q38 CD = 179.6(D), Expected = 179.69, Std = 1.2900, ChiSquare = 9.4438e-01 1.Q38 H = 8.201(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.7431e-01 1.Q38 HA = 4.100(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.9923e-01 1.Q38 HB2 = 2.013(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.8234e-01 1.Q38 HB3 = 2.244(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.2371e-01 1.Q38 HG2 = 2.431(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.8099e-01 1.Q38 HG3 = 2.616(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.6095e-01 1.Q38 HE21 = 6.786(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.1303e-01 1.Q38 HE22 = 7.456(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.2173e-01 1.Q38 N = 119.0(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0474e-01 1.Q38 NE2 = 110.5(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.2573e-01 1.K39 C = 177.6(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.3123e-01 1.K39 CA = 60.60(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.7097e-02 1.K39 CB = 32.38(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.1783e-01 1.K39 CG = 25.30(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.1673e-01 1.K39 CD = 29.70(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.9323e-01 1.K39 CE = 42.15(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.5119e-01 1.K39 H = 8.191(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9867e-01 1.K39 HA = 3.883(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.7911e-01 1.K39 HB2 = 2.041(D), Expected = 1.78, Std = 0.2500, ChiSquare = 2.9649e-01 1.K39 HB3 = 2.001(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.3371e-01 1.K39 HG2 = 1.443(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.7889e-01 1.K39 HG3 = 1.324(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.2602e-01 1.K39 HD2 = 1.717(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.2671e-01 1.K39 HD3 = 1.686(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9586e-01 1.K39 HE2 = 2.976(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.6819e-01 1.K39 HE3 = 2.942(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.7288e-01 1.K39 N = 120.3(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.4231e-01 1.L40 C = 179.5(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.0491e-01 1.L40 CA = 58.27(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1345e-01 1.L40 CB = 41.85(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0670e-01 1.L40 CG = 26.90(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.1313e-01 1.L40 CD1 = 23.84(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.7995e-01 1.L40 H = 7.738(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.4910e-01 1.L40 HA = 4.183(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.7068e-01 1.L40 HB2 = 1.876(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.3401e-01 1.L40 HB3 = 1.751(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.2109e-01 1.L40 HG = 1.655(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6038e-01 1.L40 HD11 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L40 HD12 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L40 HD13 = 0.925(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L40 N = 119.1(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7914e-01 1.Q41 C = 180.0(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.8450e-02 1.Q41 CA = 59.10(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3711e-01 1.Q41 CB = 28.47(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.9240e-01 1.Q41 CG = 34.26(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.5239e-01 1.Q41 CD = 180.2(D), Expected = 179.69, Std = 1.2900, ChiSquare = 6.9259e-01 1.Q41 H = 7.828(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.0643e-01 1.Q41 HA = 4.170(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.2021e-01 1.Q41 HB2 = 2.268(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.8321e-01 1.Q41 HB3 = 2.157(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.2464e-01 1.Q41 HG2 = 2.440(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.5672e-01 1.Q41 HG3 = 2.644(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.2220e-01 1.Q41 HE21 = 7.368(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.7607e-01 1.Q41 HE22 = 6.796(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.1069e-01 1.Q41 N = 117.5(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.0676e-01 1.Q41 NE2 = 110.1(D), Expected = 111.87, Std = 1.7200, ChiSquare = 3.0345e-01 1.L42 C = 178.7(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.8779e-01 1.L42 CA = 58.16(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3307e-01 1.L42 CB = 43.59(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.9597e-01 1.L42 CG = 27.00(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.4148e-01 1.L42 CD1 = 23.60(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.8118e-01 1.L42 H = 8.078(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.1510e-01 1.L42 HA = 3.964(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4878e-01 1.L42 HB2 = 1.340(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.2713e-01 1.L42 HB3 = 2.135(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.7575e-02 1.L42 HG = 1.935(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.9779e-01 1.L42 HD11 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L42 HD12 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L42 HD13 = 0.926(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2963e-01 1.L42 N = 121.5(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.2645e-01 1.E43 C = 180.1(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.7639e-02 1.E43 CA = 60.44(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3548e-01 1.E43 CB = 29.27(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6703e-01 1.E43 CG = 37.99(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.1415e-01 1.E43 H = 8.738(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.8924e-01 1.E43 HA = 3.896(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.8791e-01 1.E43 HB2 = 2.322(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.5041e-01 1.E43 HB3 = 2.053(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8415e-01 1.E43 HG2 = 2.219(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.0812e-01 1.E43 HG3 = 2.631(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.3306e-02 1.E43 N = 120.4(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3816e-01 1.D44 C = 178.8(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.7024e-01 1.D44 CA = 57.49(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.6780e-01 1.D44 CB = 40.49(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0976e-01 1.D44 H = 8.102(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.1988e-01 1.D44 HA = 4.470(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0766e-01 1.D44 HB2 = 2.873(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.5622e-01 1.D44 HB3 = 2.713(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.4987e-01 1.D44 N = 120.1(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8670e-01 1.K45 C = 178.7(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.0301e-01 1.K45 CA = 58.62(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.4780e-01 1.K45 CB = 31.55(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.8604e-01 1.K45 CG = 24.71(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7344e-01 1.K45 CD = 28.54(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.9736e-01 1.K45 CE = 40.76(D), Expected = 41.89, Std = 0.8200, ChiSquare = 1.6819e-01 1.K45 H = 7.825(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.4297e-01 1.K45 HA = 4.220(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.0953e-01 1.K45 HB2 = 2.146(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.4319e-01 1.K45 HB3 = 2.023(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.9457e-01 1.K45 HG2 = 1.597(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.8262e-01 1.K45 HG3 = 1.581(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.0937e-01 1.K45 HD2 = 1.421(D), Expected = 1.61, Std = 0.2200, ChiSquare = 3.9029e-01 1.K45 HD3 = 1.770(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.3968e-01 1.K45 HE2 = 3.006(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.5081e-01 1.K45 HE3 = 2.897(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.4817e-01 1.K45 N = 122.5(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0052e-01 1.V46 C = 177.3(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7658e-01 1.V46 CA = 67.82(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.2373e-02 1.V46 CB = 31.70(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.6501e-01 1.V46 CG1 = 21.35(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1801e-01 1.V46 CG2 = 25.01(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.6224e-02 1.V46 H = 8.578(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6730e-01 1.V46 HA = 3.436(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.9360e-01 1.V46 HB = 2.279(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.5011e-01 1.V46 HG11 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V46 HG12 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V46 HG13 = 0.905(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7299e-01 1.V46 HG21 = 1.057(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5869e-01 1.V46 HG22 = 1.057(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5869e-01 1.V46 HG23 = 1.057(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5869e-01 1.V46 N = 120.0(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0174e-01 1.E47 C = 179.6(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6151e-01 1.E47 CA = 59.94(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.0999e-01 1.E47 CB = 29.27(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6703e-01 1.E47 CG = 36.05(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.5979e-01 1.E47 H = 7.848(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.1396e-01 1.E47 HA = 4.111(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3459e-01 1.E47 HB2 = 2.252(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.6926e-01 1.E47 HB3 = 2.183(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.0140e-01 1.E47 HG2 = 2.425(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.6046e-01 1.E47 HG3 = 2.352(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.4291e-01 1.E47 N = 118.0(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4294e-01 1.E48 C = 179.7(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.4670e-01 1.E48 CA = 59.49(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9914e-01 1.E48 CB = 29.82(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1204e-01 1.E48 CG = 36.20(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.3971e-01 1.E48 H = 8.139(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.4614e-01 1.E48 HA = 4.112(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3643e-01 1.E48 HB2 = 2.274(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.2646e-01 1.E48 HB3 = 2.087(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.7322e-01 1.E48 HG2 = 2.317(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.2291e-01 1.E48 HG3 = 2.435(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.0040e-01 1.E48 N = 120.9(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.4730e-01 1.L49 C = 179.6(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8744e-01 1.L49 CA = 58.06(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5199e-01 1.L49 CB = 43.36(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.7650e-01 1.L49 CG = 27.95(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.8749e-01 1.L49 CD1 = 23.13(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.1731e-01 1.L49 CD2 = 27.16(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.7338e-02 1.L49 H = 8.557(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.1491e-01 1.L49 HA = 4.025(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.3023e-01 1.L49 HB2 = 1.314(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.8398e-01 1.L49 HB3 = 2.100(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.0716e-01 1.L49 HD11 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L49 HD12 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L49 HD13 = 0.877(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5014e-01 1.L49 N = 120.6(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4664e-01 1.L50 C = 180.0(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.2846e-01 1.L50 CA = 58.29(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1002e-01 1.L50 CB = 42.09(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0684e-01 1.L50 CG = 25.98(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.6706e-01 1.L50 CD1 = 23.90(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.0605e-01 1.L50 CD2 = 25.15(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.1759e-01 1.L50 H = 9.107(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.7726e-01 1.L50 HA = 4.067(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.9037e-01 1.L50 HB2 = 1.482(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.0657e-01 1.L50 HB3 = 1.952(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.3014e-01 1.L50 HG = 0.860(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.8873e-02 1.L50 HD11 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L50 HD12 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L50 HD13 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L50 N = 122.0(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7136e-01 1.S51 C = 177.7(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3342e-02 1.S51 CA = 61.79(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.3805e-01 1.S51 CB = 62.83(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.1221e-01 1.S51 H = 7.883(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.0102e-01 1.S51 HA = 4.346(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.3762e-01 1.S51 N = 114.8(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.7415e-01 1.K52 C = 178.8(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.8014e-01 1.K52 CA = 59.78(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9832e-01 1.K52 CB = 32.78(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9552e-01 1.K52 CG = 25.58(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.4145e-01 1.K52 CD = 29.31(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.4588e-01 1.K52 CE = 42.08(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.1677e-01 1.K52 H = 8.202(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.8404e-01 1.K52 HA = 4.220(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.0953e-01 1.K52 HB2 = 1.966(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.5688e-01 1.K52 HB3 = 1.887(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.8614e-01 1.K52 HG2 = 1.499(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.1979e-01 1.K52 HG3 = 1.708(D), Expected = 1.35, Std = 0.2800, ChiSquare = 2.0105e-01 1.K52 HD2 = 1.620(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.6375e-01 1.K52 HD3 = 1.799(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.6571e-01 1.K52 HE2 = 2.869(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.8838e-01 1.K52 HE3 = 2.983(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.1511e-01 1.K52 N = 122.2(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.6034e-01 1.N53 C = 176.8(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.9269e-01 1.N53 CA = 57.33(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.3804e-02 1.N53 CB = 39.01(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.4982e-01 1.N53 H = 8.777(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.8790e-01 1.N53 HA = 4.401(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.5493e-01 1.N53 HB2 = 3.272(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.3614e-01 1.N53 HB3 = 2.768(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.5650e-01 1.N53 HD21 = 6.602(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.1915e-01 1.N53 HD22 = 7.548(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.0504e-01 1.N53 N = 119.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.8752e-01 1.N53 ND2 = 105.0(S), Expected = 112.75, Std = 2.2300, ChiSquare = 5.1021e-04 1.Y54 C = 178.2(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.5942e-01 1.Y54 CA = 60.84(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.8028e-01 1.Y54 CB = 37.93(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.1989e-01 1.Y54 CD1 = 133.4(D), Expected = 132.77, Std = 1.1700, ChiSquare = 5.9026e-01 1.Y54 CD2 = 133.4(D), Expected = 132.73, Std = 1.3000, ChiSquare = 6.0628e-01 1.Y54 CE1 = 118.2(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.2051e-01 1.Y54 CE2 = 118.2(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.9931e-01 1.Y54 H = 8.236(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.0839e-01 1.Y54 HA = 4.372(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.4500e-01 1.Y54 HB2 = 3.266(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3597e-01 1.Y54 HB3 = 3.188(D), Expected = 2.84, Std = 0.3900, ChiSquare = 3.7223e-01 1.Y54 HD1 = 7.052(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.8425e-01 1.Y54 HD2 = 7.052(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.8425e-01 1.Y54 HE1 = 6.809(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.3556e-01 1.Y54 HE2 = 6.809(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.6688e-01 1.Y54 N = 120.3(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.5823e-01 1.H55 C = 178.6(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.9036e-02 1.H55 CA = 59.91(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.4223e-01 1.H55 CB = 29.79(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.2790e-01 1.H55 CD2 = 120.3(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.5570e-01 1.H55 CE1 = 138.2(D), Expected = 137.71, Std = 2.1200, ChiSquare = 8.1721e-01 1.H55 H = 7.817(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.3390e-01 1.H55 HA = 4.353(D), Expected = 4.61, Std = 0.4300, ChiSquare = 5.5006e-01 1.H55 HB2 = 3.357(D), Expected = 3.10, Std = 0.3600, ChiSquare = 4.7530e-01 1.H55 HB3 = 3.325(D), Expected = 3.04, Std = 0.3800, ChiSquare = 4.5325e-01 1.H55 HD2 = 7.103(D), Expected = 7.00, Std = 0.4300, ChiSquare = 8.1069e-01 1.H55 HE1 = 8.013(D), Expected = 7.95, Std = 0.4800, ChiSquare = 8.9558e-01 1.H55 N = 118.0(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.7266e-01 1.L56 C = 178.9(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3472e-01 1.L56 CA = 58.22(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2222e-01 1.L56 CB = 43.64(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.7929e-01 1.L56 CG = 26.82(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.7099e-01 1.L56 CD1 = 23.37(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.9585e-01 1.L56 H = 8.522(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5326e-01 1.L56 HA = 4.123(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7511e-01 1.L56 HB2 = 2.170(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.9546e-02 1.L56 HB3 = 1.379(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.9530e-01 1.L56 HG = 1.025(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.4164e-01 1.L56 HD11 = 0.896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0207e-01 1.L56 HD12 = 0.896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0207e-01 1.L56 HD13 = 0.896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0207e-01 1.L56 N = 120.5(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2730e-01 1.E57 C = 180.3(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.8582e-02 1.E57 CA = 60.28(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5670e-01 1.E57 CB = 29.27(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6703e-01 1.E57 CG = 36.95(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.8026e-01 1.E57 H = 8.856(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7265e-01 1.E57 HA = 3.911(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.0833e-01 1.E57 HB2 = 2.246(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.8184e-01 1.E57 HB3 = 1.996(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.7919e-01 1.E57 HG2 = 2.248(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.1656e-01 1.E57 HG3 = 2.480(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.9581e-01 1.E57 N = 119.6(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.5848e-01 1.N58 C = 177.9(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.4176e-01 1.N58 CA = 56.10(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7329e-01 1.N58 CB = 38.01(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.8741e-01 1.N58 CG = 175.9(D), Expected = 176.76, Std = 1.3800, ChiSquare = 5.3316e-01 1.N58 H = 7.735(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.3690e-01 1.N58 HA = 4.434(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.1211e-01 1.N58 HB2 = 2.747(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.3896e-01 1.N58 HB3 = 2.874(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.0710e-01 1.N58 HD21 = 6.759(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.1823e-01 1.N58 HD22 = 7.382(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.2139e-01 1.N58 N = 118.9(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9406e-01 1.N58 ND2 = 110.9(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.0677e-01 1.E59 C = 178.4(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.3268e-01 1.E59 CA = 58.71(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.0600e-01 1.E59 CB = 30.13(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4438e-01 1.E59 CG = 35.97(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0635e-01 1.E59 H = 8.098(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.9416e-01 1.E59 HA = 4.442(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3958e-01 1.E59 HB2 = 2.144(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.5487e-01 1.E59 HB3 = 1.986(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.8612e-01 1.E59 N = 123.8(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.6843e-01 1.V60 C = 177.4(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.4884e-01 1.V60 CA = 67.72(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.7449e-02 1.V60 CB = 31.63(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.3887e-01 1.V60 CG1 = 25.43(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.7668e-03 1.V60 CG2 = 21.67(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.9269e-01 1.V60 H = 8.669(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.7162e-01 1.V60 HA = 3.400(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.7318e-01 1.V60 HB = 2.122(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.5722e-01 1.V60 HG11 = 1.030(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4176e-01 1.V60 HG12 = 1.030(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4176e-01 1.V60 HG13 = 1.030(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4176e-01 1.V60 HG21 = 0.891(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.4518e-01 1.V60 HG22 = 0.891(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.4518e-01 1.V60 HG23 = 0.891(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.4518e-01 1.V60 N = 120.0(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0174e-01 1.A61 C = 180.5(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.9505e-01 1.A61 CA = 55.40(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5370e-01 1.A61 CB = 18.03(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.9229e-01 1.A61 H = 7.725(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.2856e-01 1.A61 HA = 4.014(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.7610e-01 1.A61 HB1 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A61 HB2 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A61 HB3 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A61 N = 119.8(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.3258e-01 1.R62 C = 179.3(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.5455e-01 1.R62 CA = 59.52(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.3386e-01 1.R62 CB = 30.74(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8256e-01 1.R62 CG = 27.48(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.2198e-01 1.R62 CD = 42.84(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1613e-01 1.R62 H = 7.904(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.8176e-01 1.R62 HA = 3.965(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.6645e-01 1.R62 HB2 = 2.134(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.0264e-01 1.R62 HB3 = 1.884(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.5787e-01 1.R62 HG2 = 1.355(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.2586e-01 1.R62 HG3 = 1.645(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.1730e-01 1.R62 HD2 = 3.013(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.5572e-01 1.R62 HD3 = 3.417(D), Expected = 3.10, Std = 0.2600, ChiSquare = 2.2276e-01 1.R62 N = 119.4(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.0362e-01 1.L63 C = 179.3(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.4334e-01 1.L63 CA = 58.08(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4812e-01 1.L63 CB = 43.94(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.8593e-01 1.L63 CG = 27.74(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.8281e-01 1.L63 CD1 = 23.67(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.0901e-01 1.L63 H = 8.417(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.7358e-01 1.L63 HA = 3.972(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5904e-01 1.L63 HB2 = 1.333(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.1524e-01 1.L63 HB3 = 1.969(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.1232e-01 1.L63 HG = 1.706(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.5255e-01 1.L63 HD11 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L63 HD12 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L63 HD13 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L63 HD21 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L63 HD22 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L63 HD23 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L63 N = 120.1(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5179e-01 1.K64 C = 179.5(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.5272e-01 1.K64 CA = 60.80(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0118e-02 1.K64 CB = 32.46(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5292e-01 1.K64 CG = 27.40(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.6335e-02 1.K64 CD = 29.80(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.3670e-01 1.K64 CE = 41.96(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.3197e-01 1.K64 H = 8.955(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.0231e-01 1.K64 HA = 3.824(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.1076e-01 1.K64 HB2 = 1.784(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.8723e-01 1.K64 HB3 = 1.861(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.5405e-01 1.K64 HG2 = 1.788(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.0790e-01 1.K64 HG3 = 1.352(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.9430e-01 1.K64 HD2 = 1.635(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.0953e-01 1.K64 HD3 = 1.562(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.6287e-01 1.K64 HE2 = 3.037(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.3803e-01 1.K64 HE3 = 2.865(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.2198e-01 1.K64 N = 118.7(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3306e-01 1.K65 C = 179.0(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.3800e-01 1.K65 CA = 58.67(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.3432e-01 1.K65 CB = 32.27(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.7018e-01 1.K65 CG = 25.22(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7026e-01 1.K65 CD = 29.13(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.7492e-01 1.K65 CE = 42.26(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.5183e-01 1.K65 H = 7.291(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.3405e-01 1.K65 HA = 4.164(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.0963e-01 1.K65 HB2 = 1.926(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.5922e-01 1.K65 HB3 = 1.957(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.2157e-01 1.K65 HG2 = 1.617(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.4211e-01 1.K65 HG3 = 1.506(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.7743e-01 1.K65 HD2 = 1.688(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.2293e-01 1.K65 HD3 = 1.712(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.1069e-01 1.K65 HE2 = 2.986(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.2831e-01 1.K65 HE3 = 3.002(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.4552e-01 1.K65 N = 117.0(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.8270e-01 1.L66 C = 179.0(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.1003e-01 1.L66 CA = 57.12(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.8129e-01 1.L66 CB = 42.68(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4398e-01 1.L66 CG = 26.46(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7112e-01 1.L66 CD1 = 25.50(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.2373e-01 1.L66 CD2 = 23.06(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.6033e-01 1.L66 H = 7.441(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.2481e-01 1.L66 HA = 4.203(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.0341e-01 1.L66 HB2 = 2.081(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.6596e-01 1.L66 HB3 = 1.622(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.7692e-01 1.L66 HG = 1.856(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.9442e-01 1.L66 HD11 = 0.964(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.4470e-01 1.L66 HD12 = 0.964(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.4470e-01 1.L66 HD13 = 0.964(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.4470e-01 1.L66 HD21 = 0.908(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3935e-01 1.L66 HD22 = 0.908(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3935e-01 1.L66 HD23 = 0.908(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3935e-01 1.L66 N = 118.7(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.1779e-01 1.V67 C = 176.6(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.0600e-01 1.V67 CA = 62.75(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.2757e-01 1.V67 CB = 32.62(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5100e-01 1.V67 CG1 = 21.83(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.0259e-01 1.V67 CG2 = 21.51(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.7268e-01 1.V67 H = 7.677(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.6023e-01 1.V67 HA = 4.148(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.4227e-01 1.V67 HB = 2.241(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.1471e-01 1.V67 HG11 = 0.938(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7786e-01 1.V67 HG12 = 0.938(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7786e-01 1.V67 HG13 = 0.938(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7786e-01 1.V67 HG21 = 0.991(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.9515e-01 1.V67 HG22 = 0.991(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.9515e-01 1.V67 HG23 = 0.991(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.9515e-01 1.V67 N = 113.8(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.0593e-01 1.G68 C = 174.2(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6066e-01 1.G68 CA = 46.02(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.1707e-01 1.G68 H = 7.853(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.6304e-01 1.G68 HA2 = 3.876(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.9945e-01 1.G68 HA3 = 4.116(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.5937e-01 1.G68 N = 109.6(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.8557e-01 1.E69 C = 180.7(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9518e-02 1.E69 CA = 57.70(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.5573e-01 1.E69 CB = 31.95(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.5936e-01 1.E69 H = 7.751(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.2642e-01 1.E69 HA = 4.156(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.1866e-01 1.E69 HB2 = 1.673(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.8457e-02 1.E69 HB3 = 2.070(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.2797e-01 1.E69 N = 125.8(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.4044e-01