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.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 176.376 CA :: 62.790(D) CB :: 32.208(D) CG :: 27.001(D) CD :: 49.621(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.453(D) HB2 :: 2.286(D) HB3 :: 1.932(D) HG2 :: 1.979(D) HG3 :: 1.817 HD2 :: 3.556(D) HD3 :: 3.579 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.A3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> C :: 177.803(D) CA :: 52.395(D) CB :: 19.108(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.532(D) HA :: 4.285(D) HB1 :: 1.372(D) HB2 :: 1.372(D) HB3 :: 1.372(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.601(D) Ave N Shift Values>> N :: 123.23(3.54) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.45 C 0.33 Q 0.17 K 0.02 E 0.01 C Shift Assignments>> C :: 175.856(D) CA :: 55.612(D) CB :: 32.817(D) CG :: 31.870 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 :: 8.350(D) HA :: 4.412 HB2 :: 1.999 HB3 :: 2.025 HG2 :: 2.535 HG3 :: 2.575 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 :: 119.593(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 173.004(D) CA :: 61.866(D) CB :: 69.375(D) CG2 :: 21.785(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.801(D) HA :: 3.869(D) HB :: 3.696(D) HG21 :: 0.805(D) HG22 :: 0.805(D) HG23 :: 0.805(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.718(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.41 D 0.31 L 0.1 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 175.934(D) CA :: 52.330(D) CB :: 40.045(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 :: 8.124(D) HA :: 4.558(D) HB2 :: 2.418(D) HB3 :: 2.916(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.726(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Y7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 Y 0.19 C 0.18 F 0.16 C Shift Assignments>> C :: 177.238(D) CA :: 61.242(D) CB :: 38.514(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 :: 7.543(D) HA :: 4.113(D) HB2 :: 2.932(D) HB3 :: 3.084(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 :: 122.549(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.85 C 0.14 HN Overlap>> 1.Q70 1.Q70 C Shift Assignments>> C :: 175.067 CA :: 65.141(D) CB :: 37.941(D) CG1 :: 29.195(D) CG2 :: 16.252(D) CD1 :: 13.241(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 :: 8.027(D) HA :: 3.652(D) HB :: 1.938(D) HG12 :: 1.044(D) HG13 :: 1.589(D) HG21 :: 0.902(D) HG22 :: 0.902(D) HG23 :: 0.902(D) HD11 :: 0.688(D) HD12 :: 0.688(D) HD13 :: 0.688(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.158(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 Q 0.44 E 0.03 C Shift Assignments>> C :: 179.028 CA :: 58.619 CB :: 28.074 CG :: 33.465 CD :: 179.763 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 :: 7.731 HA :: 4.058 HB2 :: 2.027 HG2 :: 2.375 HE21 :: 6.757 HE22 :: 7.803 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 :: 121.607 NE2 :: 112.622 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.4 R 0.01 G 0.01 C Shift Assignments>> C :: 179.769(D) CA :: 58.356(D) CB :: 42.213(D) CG :: 26.890 CD1 :: 24.621 CD2 :: 23.753 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 :: 8.308 HA :: 4.100 HB2 :: 1.615 HB3 :: 1.836 HG :: 1.722 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 HD21 :: 0.915 HD22 :: 0.915 HD23 :: 0.915 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 :: 120.667 Ave N Shift Values>> N :: 121.86(3.9) 1.L11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 L 0.37 R 0.02 C Shift Assignments>> C :: 177.937(D) CA :: 57.914(D) CB :: 40.983(D) CG :: 26.918 CD1 :: 23.004 CD2 :: 26.590 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 :: 8.537(D) HA :: 4.250 HB2 :: 2.179 HB3 :: 1.536 HG :: 1.786 HD11 :: 1.033 HD12 :: 1.033 HD13 :: 1.033 HD21 :: 1.110 HD22 :: 1.110 HD23 :: 1.110 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 :: 119.660(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.023(D) CA :: 61.586(D) CB :: 62.734(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.926(D) HA :: 4.053(D) HB2 :: 4.036(D) HB3 :: 4.093(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 :: 114.410(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.34 I 0.16 K 0.07 Q 0.04 M 0.01 C Shift Assignments>> C :: 179.407(D) CA :: 59.297(D) CB :: 29.313(D) CG :: 36.163 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 :: 7.880(D) HA :: 4.075 HB2 :: 2.126 HB3 :: 2.244 HG2 :: 2.328 HG3 :: 2.485 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 :: 121.783(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 177.404(D) CA :: 64.297(D) CB :: 37.733(D) CG1 :: 29.043 CG2 :: 17.547 CD1 :: 12.725 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 :: 7.828(D) HA :: 3.847 HB :: 1.974 HG12 :: 1.339 HG13 :: 1.678 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.419(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> A 0.53 M 0.39 C 0.03 I 0.02 C Shift Assignments>> C :: 179.800 CA :: 54.833(D) CB :: 18.665(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.337(D) HA :: 2.242(S) HB1 :: 1.066(D) HB2 :: 1.066(D) HB3 :: 1.066(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.486(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 179.338(D) CA :: 58.777(D) CB :: 32.253(D) CG :: 24.801(D) CD :: 29.185(D) CE :: 42.018(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 :: 7.410 HA :: 3.975(D) HB2 :: 1.912(D) HG2 :: 1.566(D) HG3 :: 1.422(D) HD2 :: 1.691(D) HE2 :: 2.966(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 :: 116.423 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>> C 0.37 E 0.36 I 0.08 K 0.07 Q 0.06 M 0.04 C Shift Assignments>> C :: 178.553(D) CA :: 58.939(D) CB :: 30.033(D) CG :: 35.953(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 :: 7.635(D) HA :: 4.042(D) HB2 :: 2.159(D) HB3 :: 2.185(D) HG2 :: 2.266(D) HG3 :: 2.418(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 :: 119.195(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.28 C 0.25 K 0.24 E 0.15 M 0.03 R 0.02 I 0.01 C Shift Assignments>> C :: 176.979(D) CA :: 56.766(D) CB :: 29.131(D) CG :: 34.430 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 :: 8.494(D) HA :: 4.302 HB2 :: 1.954 HB3 :: 2.440 HG2 :: 2.459 HG3 :: 2.606 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 :: 114.810(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 174.129(D) CA :: 46.910(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.879(D) HA2 :: 3.883(D) HA3 :: 4.082(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.218(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.23 K 0.14 F 0.11 Y 0.08 N 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 172.095(D) CA :: 54.913(D) CB :: 41.301(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.809(D) HA :: 5.034(D) HB2 :: 2.825(D) HB3 :: 3.049(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.648(D) Ave N Shift Values>> N :: 120.45(4.18) 1.N21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.45 C 0.07 C Shift Assignments>> C :: 174.204(D) CA :: 51.780(D) CB :: 41.493(D) CG :: 176.995(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.035(D) HA :: 5.036(D) HB2 :: 2.737(D) HB3 :: 2.762(D) HD21 :: 6.893(D) HD22 :: 7.520(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 :: 116.916(D) ND2 :: 114.315(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 I 0.37 C Shift Assignments>> C :: 175.512(D) CA :: 60.209(D) CB :: 41.355(D) CG1 :: 28.071(D) CG2 :: 18.272(D) CD1 :: 16.240(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 :: 8.545(D) HA :: 4.782(D) HB :: 1.508(D) HG12 :: 0.979(D) HG13 :: 1.357(D) HG21 :: 0.361(D) HG22 :: 0.361(D) HG23 :: 0.361(D) HD11 :: 0.873(D) HD12 :: 0.873(D) HD13 :: 0.873(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.290(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 172.606(D) CA :: 61.705(D) CB :: 70.831(D) CG2 :: 21.426(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 :: 8.767(D) HA :: 4.466(D) HB :: 4.030(D) HG21 :: 1.161(D) HG22 :: 1.161(D) HG23 :: 1.161(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 :: 124.830(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Y24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.27 C 0.17 I 0.16 D 0.02 L 0.02 E 0.01 C Shift Assignments>> C :: 175.281(D) CA :: 58.530(D) CB :: 38.941(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 :: 8.967(D) HA :: 4.904(D) HB2 :: 2.627(D) HB3 :: 2.766(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 126.136(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.75 C 0.17 A 0.03 R 0.01 G 0.01 C Shift Assignments>> C :: 174.623(D) CA :: 52.935(D) CB :: 41.964(D) CG :: 26.171(D) CD1 :: 23.788(D) CD2 :: 25.740(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 :: 9.582(D) HA :: 4.639(D) HB2 :: 2.045(D) HB3 :: 1.403(D) HG :: 1.584(D) HD11 :: 0.841(D) HD12 :: 0.841(D) HD13 :: 0.841(D) HD21 :: 0.969(D) HD22 :: 0.969(D) HD23 :: 0.969(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 127.022(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.24 L 0.22 K 0.15 F 0.13 Y 0.1 C 0.06 N 0.05 R 0.01 C Shift Assignments>> C :: 175.755(D) CA :: 55.498(D) CB :: 41.203(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 :: 8.427(D) HA :: 4.669(D) HB2 :: 2.795(D) HB3 :: 2.550(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.545(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 176.286 CA :: 60.285(D) CB :: 39.216(D) CG1 :: 27.470(D) CG2 :: 17.516(D) CD1 :: 13.119(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 :: 7.731(D) HA :: 4.262(D) HB :: 1.786(D) HG12 :: 1.498(D) HG13 :: 1.145(D) HG21 :: 1.075(D) HG22 :: 1.075(D) HG23 :: 1.075(D) HD11 :: 0.730(D) HD12 :: 0.730(D) HD13 :: 0.730(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.487(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.24 L 0.19 F 0.16 Y 0.13 K 0.08 C 0.07 N 0.06 I 0.01 C Shift Assignments>> C :: 176.282(D) CA :: 55.714(D) CB :: 40.738(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 :: 8.752(D) HA :: 4.581(D) HB2 :: 2.732(D) HB3 :: 2.745(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 :: 127.602(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.34 C 0.33 M 0.22 Q 0.06 K 0.01 C Shift Assignments>> C :: 177.065(D) CA :: 56.317(D) CB :: 31.302(D) CG :: 35.946(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 :: 7.532(D) HA :: 4.319(D) HB2 :: 1.929(D) HG2 :: 2.219(D) HG3 :: 2.266(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 :: 119.928(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 0.47 C 0.28 A 0.17 R 0.04 G 0.02 C Shift Assignments>> C :: 178.275(D) CA :: 54.641(D) CB :: 42.433(D) CG :: 26.912(D) CD1 :: 21.875(D) CD2 :: 24.986(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 :: 8.700(D) HA :: 4.516(D) HB2 :: 1.649(D) HB3 :: 1.244(D) HG :: 1.509(D) HD11 :: 0.269(D) HD12 :: 0.269(D) HD13 :: 0.269(D) HD21 :: 0.706(D) HD22 :: 0.706(D) HD23 :: 0.706(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 126.992(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 :: 175.727 CA :: 58.015(D) CB :: 64.777(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.263(D) HA :: 4.380(D) HB2 :: 3.795(D) HB3 :: 4.272(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.650(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.49 M 0.45 C 0.02 I 0.02 C Shift Assignments>> C :: 178.012(D) CA :: 54.713(D) CB :: 18.246(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.934(D) HA :: 4.204(D) HB1 :: 1.474(D) HB2 :: 1.474(D) HB3 :: 1.474(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.573(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.66 C 0.11 D 0.07 Y 0.04 F 0.04 M 0.01 L 0.01 E 0.01 C Shift Assignments>> C :: 175.792(D) CA :: 52.156(D) CB :: 37.876(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 :: 7.851(D) HA :: 4.823(D) HB2 :: 2.880(D) HB3 :: 2.905(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 112.700(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.757 CA :: 46.124(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.172(D) HA2 :: 3.623(D) HA3 :: 4.087(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.248(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.23 K 0.19 E 0.15 M 0.1 C Shift Assignments>> C :: 175.840(D) CA :: 55.520(D) CB :: 29.848(D) CG :: 34.490 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 :: 7.671 HA :: 4.450 HB2 :: 1.892 HB3 :: 2.241 HG2 :: 1.996 HG3 :: 2.229 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 :: 117.148 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.27 I 0.18 C 0.17 L 0.02 D 0.01 E 0.01 C Shift Assignments>> C :: 175.992(D) CA :: 58.922(D) CB :: 39.104(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 :: 8.423(D) HA :: 4.508(D) HB2 :: 3.016(D) HB3 :: 2.431(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 :: 120.909(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.85 M 0.11 E 0.01 C Shift Assignments>> C :: 174.436(D) CA :: 54.069(D) CB :: 35.024(D) CG :: 35.081(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 :: 9.468(D) HA :: 5.438(D) HB2 :: 1.972(D) HB3 :: 2.059(D) HG2 :: 2.549(D) HG3 :: 2.324(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.582(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.16 E 0.15 C 0.15 Q 0.12 M 0.1 K 0.09 V 0.01 C Shift Assignments>> C :: 172.235(D) CA :: 56.943(D) CB :: 30.745(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.603(D) HA :: 5.092(D) HB2 :: 3.201(D) HB3 :: 2.408(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.427(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.39 L 0.36 C 0.15 A 0.05 R 0.03 C Shift Assignments>> C :: 175.048(D) CA :: 52.954(D) CB :: 44.296(D) CG :: 26.643(D) CD1 :: 23.394(D) CD2 :: 26.273(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 :: 8.985(D) HA :: 5.430(D) HB2 :: 1.336(D) HB3 :: 1.911(D) HG :: 1.806(D) HD11 :: 0.998(D) HD12 :: 0.998(D) HD13 :: 0.998(D) HD21 :: 0.998(D) HD22 :: 0.998(D) HD23 :: 0.998(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 :: 123.890(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 M 0.02 C 0.01 C Shift Assignments>> C :: 174.175(D) CA :: 50.271(D) CB :: 19.680(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.192(D) HA :: 4.723(D) HB1 :: 0.859(D) HB2 :: 0.859(D) HB3 :: 0.859(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.557(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 M 0.3 E 0.19 Q 0.01 HN Overlap>> 1.C50 1.C50 C Shift Assignments>> C :: 174.998(D) CA :: 54.515(D) CB :: 32.767(D) CG :: 36.554(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.020(D) HA :: 4.828(D) HB2 :: 2.336(D) HB3 :: 1.815 HG2 :: 1.714(D) HG3 :: 1.954(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.200(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.54 C 0.25 R 0.13 G 0.03 A 0.02 C Shift Assignments>> C :: 178.188(D) CA :: 53.071(D) CB :: 42.524(D) CG :: 28.420(D) CD1 :: 24.011(D) CD2 :: 25.282 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 :: 9.736(D) HA :: 5.436(D) HB2 :: 1.732(D) HB3 :: 1.121(D) HG :: 1.655(D) HD11 :: 0.621(D) HD12 :: 0.621(D) HD13 :: 0.621(D) HD21 :: 0.671 HD22 :: 0.671 HD23 :: 0.671 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 :: 130.321(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.098 CA :: 57.989(D) CB :: 62.496(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.087(D) HA :: 4.721(D) HB2 :: 3.885(D) HB3 :: 4.444(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 121.152(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 172.901(D) CA :: 61.611(D) CB :: 70.418(D) CG2 :: 20.873(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.507 HA :: 3.984(D) HB :: 4.139(D) HG21 :: 0.435(D) HG22 :: 0.435(D) HG23 :: 0.435(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 :: 110.894 Ave N Shift Values>> N :: 115.42(4.75) 1.S45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 P 0.01 C Shift Assignments>> CA :: 53.990(D) CB :: 63.958(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.347(D) HA :: 4.841(D) HB2 :: 3.673(D) HB3 :: 3.825(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.360(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.94 P 0.04 C Shift Assignments>> C :: 176.266(D) CA :: 63.100(D) CB :: 35.253(D) CG :: 25.055(D) CD :: 50.371(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.839(D) HB2 :: 1.815(D) HB3 :: 2.114(D) HG2 :: 1.800(D) HG3 :: 1.675(D) HD2 :: 3.551(D) HD3 :: 3.420(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.I47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.72 C 0.26 C Shift Assignments>> C :: 175.128 CA :: 62.559(D) CB :: 38.059(D) CG1 :: 28.541(D) CG2 :: 16.905(D) CD1 :: 12.450(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.206(D) HA :: 3.912(D) HB :: 1.979(D) HG12 :: 1.318(D) HG13 :: 1.700(D) HG21 :: 0.818(D) HG22 :: 0.818(D) HG23 :: 0.818(D) HD11 :: 0.883(D) HD12 :: 0.883(D) HD13 :: 0.883(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 :: 125.941(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 172.915(D) CA :: 62.254(D) CB :: 70.805(D) CG2 :: 20.417(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.803(D) HA :: 4.860(D) HB :: 3.602(D) HG21 :: 0.594(D) HG22 :: 0.594(D) HG23 :: 0.594(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 :: 122.926(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 176.296(D) CA :: 60.782(D) CB :: 33.957(D) CG1 :: 19.911(D) CG2 :: 22.300(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 :: 8.753(D) HA :: 5.042(D) HB :: 1.846(D) HG11 :: -0.161(S) HG12 :: -0.161(S) HG13 :: -0.161(S) HG21 :: 0.589(D) HG22 :: 0.589(D) HG23 :: 0.589(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.421(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 R 0.15 K 0.14 M 0.14 H 0.13 E 0.12 Q 0.06 V 0.04 HN Overlap>> 1.E41 1.E41 C Shift Assignments>> C :: 172.082(D) CA :: 57.758(D) CB :: 31.627(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.924(D) HA :: 5.067(D) HB2 :: 2.971(D) HB3 :: 2.481(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.153(D) Ave N Shift Values>> N :: 120.17(4.64) 1.H51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.23 K 0.17 C 0.16 R 0.13 H 0.12 Q 0.09 E 0.05 C Shift Assignments>> C :: 172.629(D) CA :: 54.976(D) CB :: 32.413(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.720(D) HA :: 5.530(D) HB2 :: 3.081(D) HB3 :: 3.217(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 :: 123.665(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.52 L 0.23 R 0.12 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 171.775(D) CA :: 44.516(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.525(D) HA2 :: 4.747(D) HA3 :: 3.850(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.230(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S53 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> S 0.54 T 0.45 C Shift Assignments>> C :: 173.869(D) CA :: 56.856(D) CB :: 67.250(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.893(D) HA :: 5.825(S) HB2 :: 3.849(D) HB3 :: 3.849(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 :: 115.436(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 172.512(D) CA :: 46.338(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.756(D) HA2 :: 4.423(D) HA3 :: 3.884(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.063(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 174.498 CA :: 62.813(D) CB :: 38.515(D) CG1 :: 26.780 CG2 :: 18.342 CD1 :: 14.197 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 :: 8.692(D) HA :: 4.576 HB :: 2.310 HG12 :: 1.311 HG13 :: 1.411 HG21 :: 1.086 HG22 :: 1.086 HG23 :: 1.086 HD11 :: 0.943 HD12 :: 0.943 HD13 :: 0.943 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 :: 113.772(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.83 T 0.16 C Shift Assignments>> CA :: 55.654(D) CB :: 66.824(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.638 HA :: 4.319(D) HB2 :: 3.818(D) HB3 :: 3.983(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.785 Ave N Shift Values>> N :: 116.28(3.52) 1.C57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 P 0.33 C 0.18 R 0.02 K 0.02 C Shift Assignments>> CA :: 62.348(D) CB :: 26.029(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.766(D) HA :: 3.839(D) HB2 :: 2.734(D) HB3 :: 2.663(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.019(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 176.558 CA :: 46.934(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.736(D) HA2 :: 3.704(D) HA3 :: 3.777(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.795(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Y 0.23 F 0.2 C 0.17 N 0.15 D 0.09 L 0.04 E 0.04 I 0.04 M 0.01 C Shift Assignments>> C :: 177.603(D) CA :: 56.000(D) CB :: 38.485(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 :: 7.901 HA :: 4.534(D) HB2 :: 2.730(D) HB3 :: 2.969(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.379 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.64 A 0.27 I 0.04 C 0.02 C Shift Assignments>> C :: 178.425(D) CA :: 55.415(D) CB :: 17.615(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.159(D) HA :: 3.714(D) HB1 :: 1.247(D) HB2 :: 1.247(D) HB3 :: 1.247(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.764(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 Q 0.37 C Shift Assignments>> C :: 177.741 CA :: 59.132(D) CB :: 27.441(D) CG :: 33.048(D) CD :: 179.288(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 :: 7.617(D) HA :: 4.201(D) HB2 :: 2.011(D) HB3 :: 1.678 HG2 :: 2.101(D) HG3 :: 2.353(D) HE21 :: 6.333(D) HE22 :: 7.047(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.380(D) NE2 :: 110.822(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.109(D) CA :: 61.884(D) CB :: 63.016(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.880(D) HA :: 4.160(D) HB2 :: 4.169(D) HB3 :: 4.128(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 :: 112.991(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.29 L 0.19 K 0.14 F 0.12 Y 0.08 C 0.07 D 0.05 G 0.02 I 0.01 C Shift Assignments>> C :: 177.683(D) CA :: 57.679(D) CB :: 42.921(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 :: 8.136(D) HA :: 4.600(D) HB2 :: 2.829(D) HB3 :: 2.946(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 :: 120.822(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.62 A 0.3 I 0.04 C 0.02 C Shift Assignments>> C :: 179.574(D) CA :: 55.344(D) CB :: 17.709(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.283(D) HA :: 3.975(D) HB1 :: 1.379(D) HB2 :: 1.379(D) HB3 :: 1.379(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.443(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.55 A 0.38 I 0.03 C 0.02 C Shift Assignments>> C :: 179.428(D) CA :: 55.064(D) CB :: 17.953(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.478(D) HA :: 4.080(D) HB1 :: 1.733(D) HB2 :: 1.733(D) HB3 :: 1.733(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.778(D) Ave N Shift Values>> N :: 123.23(3.54) 1.H66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.17 Q 0.16 C 0.16 E 0.13 H 0.12 R 0.11 I 0.06 L 0.04 M 0.01 C Shift Assignments>> C :: 177.508(D) CA :: 57.659(D) CB :: 28.394(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.615(D) HA :: 3.798(D) HB2 :: 3.227(D) HB3 :: 2.415(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 :: 117.750(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.N67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 N 0.37 D 0.03 C Shift Assignments>> C :: 177.254(D) CA :: 56.155(D) CB :: 37.396(D) CG :: 175.705(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.383(D) HA :: 4.368(D) HB2 :: 2.636(D) HB3 :: 2.932(D) HD21 :: 8.406(D) HD22 :: 7.116(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 :: 118.971(D) ND2 :: 115.518(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.51 A 0.36 I 0.05 C 0.04 V 0.01 C Shift Assignments>> C :: 179.080(D) CA :: 55.655(D) CB :: 18.602(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.457(D) HA :: 4.420(D) HB1 :: 1.453(D) HB2 :: 1.453(D) HB3 :: 1.453(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.419(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 L 0.29 R 0.21 K 0.01 G 0.01 C Shift Assignments>> C :: 180.233(D) CA :: 58.342(D) CB :: 42.311(D) CG :: 27.280(D) CD1 :: 27.412(D) CD2 :: 24.466(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 :: 8.594(D) HA :: 4.002(D) HB2 :: 2.172(D) HB3 :: 1.577(D) HG :: 2.007(D) HD11 :: 1.252(D) HD12 :: 1.252(D) HD13 :: 1.252(D) HD21 :: 0.954(D) HD22 :: 0.954(D) HD23 :: 0.954(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 :: 118.552(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 Q 0.37 E 0.15 HN Overlap>> 1.I8 1.I8 C Shift Assignments>> C :: 178.537(D) CA :: 59.038(D) CB :: 28.723(D) CG :: 34.550(D) CD :: 179.994 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 :: 7.931(D) HA :: 4.042(D) HB2 :: 2.176(D) HB3 :: 2.328 HG2 :: 2.216(D) HG3 :: 2.470(D) HE21 :: 6.970 HE22 :: 6.472 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.124(D) NE2 :: 110.438 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 C 0.22 Y 0.16 F 0.12 E 0.03 V 0.01 C Shift Assignments>> C :: 176.575(D) CA :: 61.317(D) CB :: 37.669(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 :: 8.060(D) HA :: 4.107(D) HB2 :: 2.885(D) HB3 :: 2.584 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.991(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 L 0.42 R 0.05 A 0.02 C Shift Assignments>> C :: 179.257(D) CA :: 57.333(D) CB :: 41.384(D) CG :: 27.013(D) CD1 :: 26.467(D) CD2 :: 21.703(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 :: 8.501(D) HA :: 3.672(D) HB2 :: 1.859(D) HB3 :: 1.440(D) HG :: 1.906(D) HD11 :: 0.865(D) HD12 :: 0.865(D) HD13 :: 0.865(D) HD21 :: 0.737(D) HD22 :: 0.737(D) HD23 :: 0.737(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 :: 118.419(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 177.875(D) CA :: 58.803(D) CB :: 32.179(D) CG :: 24.801(D) CD :: 29.185(D) CE :: 42.033(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 :: 7.564(D) HA :: 3.975(D) HB2 :: 1.912(D) HG2 :: 1.566(D) HG3 :: 1.422(D) HD2 :: 1.691(D) HE2 :: 2.968(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 :: 118.506(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 178.758(D) CA :: 63.790(D) CB :: 37.745(D) CG1 :: 28.337(D) CG2 :: 17.130(D) CD1 :: 13.434(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 :: 7.511(D) HA :: 3.807(D) HB :: 1.988(D) HG12 :: 1.202(D) HG13 :: 1.685(D) HG21 :: 0.823(D) HG22 :: 0.823(D) HG23 :: 0.823(D) HD11 :: 0.861(D) HD12 :: 0.861(D) HD13 :: 0.861(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.903(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.75 C 0.24 C Shift Assignments>> C :: 177.721(D) CA :: 62.626(D) CB :: 37.492(D) CG1 :: 26.859(D) CG2 :: 17.712(D) CD1 :: 12.452(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 :: 7.455(D) HA :: 3.848(D) HB :: 1.773(D) HG12 :: 1.133(D) HG13 :: 0.973 HG21 :: 0.716(D) HG22 :: 0.716(D) HG23 :: 0.716(D) HD11 :: 0.661(D) HD12 :: 0.661(D) HD13 :: 0.661(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.241(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 M 0.23 C 0.02 C Shift Assignments>> C :: 178.747(D) CA :: 53.808(D) CB :: 18.913(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.707(D) HA :: 4.188(D) HB1 :: 1.473(D) HB2 :: 1.473(D) HB3 :: 1.473(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.812(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.4 C 0.33 K 0.08 M 0.07 Q 0.06 I 0.03 C Shift Assignments>> C :: 176.526(D) CA :: 56.533(D) CB :: 29.959(D) CG :: 36.228(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 :: 7.764(D) HA :: 4.264(D) HB2 :: 1.987(D) HB3 :: 2.135(D) HG2 :: 2.273(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 :: 116.760(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.47 C 0.39 G 0.09 K 0.02 C Shift Assignments>> C :: 175.427(D) CA :: 56.561(D) CB :: 30.565(D) CG :: 27.104(D) CD :: 43.649(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 :: 7.698(D) HA :: 4.315(D) HB2 :: 1.800(D) HB3 :: 1.926(D) HG2 :: 1.782(D) HG3 :: 1.684(D) HD2 :: 3.163(D) HD3 :: 3.118 HE :: 7.412(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.444(D) NE :: 84.863(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.K79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 C 0.44 R 0.08 C Shift Assignments>> CA :: 57.634 CB :: 33.710(D) CG :: 24.758 CD :: 29.091 CE :: 42.213 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 :: 7.880(D) HA :: 4.163 HB2 :: 1.737 HB3 :: 1.854 HG2 :: 1.425 HD2 :: 1.685 HE2 :: 3.006 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 :: 128.014(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 74 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 78 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 79 #Suspicious: 0 C Shift Results: #Consistent: 38 #Duplicate: 273 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 91 #Duplicate: 396 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 73 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 CA = 62.790(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.2239e-01 1.P2 CB = 32.208(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.6159e-01 1.P2 CG = 27.001(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.7679e-01 1.P2 CD = 49.621(D), Expected = 50.32, Std = 0.9900, ChiSquare = 4.8015e-01 1.P2 HA = 4.453(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.7240e-01 1.P2 HB2 = 2.286(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.5615e-01 1.P2 HB3 = 1.932(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.5018e-01 1.P2 HG2 = 1.979(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.7441e-01 1.P2 HD2 = 3.556(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.8826e-01 1.A3 C = 177.803(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.7640e-01 1.A3 CA = 52.395(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.0672e-01 1.A3 CB = 19.108(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5729e-01 1.A3 H = 8.532(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.8004e-01 1.A3 HA = 4.285(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5469e-01 1.A3 HB1 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.A3 HB2 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.A3 HB3 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.A3 N = 124.601(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.9854e-01 1.M4 C = 175.856(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.7680e-01 1.M4 CA = 55.612(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.2329e-01 1.M4 CB = 32.817(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.3844e-01 1.M4 H = 8.350(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.8076e-01 1.M4 N = 119.593(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.8928e-01 1.T5 C = 173.004(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.8281e-01 1.T5 CA = 61.866(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.9128e-01 1.T5 CB = 69.375(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.2759e-01 1.T5 CG2 = 21.785(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.3233e-01 1.T5 H = 7.801(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.7891e-01 1.T5 HA = 3.869(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.1823e-01 1.T5 HB = 3.696(D), Expected = 4.17, Std = 0.3300, ChiSquare = 1.5090e-01 1.T5 HG21 = 0.805(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4525e-01 1.T5 HG22 = 0.805(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4525e-01 1.T5 HG23 = 0.805(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4525e-01 1.T5 N = 114.718(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.8251e-01 1.D6 C = 175.934(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.9002e-01 1.D6 CA = 52.330(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4501e-01 1.D6 CB = 40.045(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.0625e-01 1.D6 H = 8.124(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4845e-01 1.D6 HA = 4.558(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2034e-01 1.D6 HB2 = 2.418(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.4542e-01 1.D6 HB3 = 2.916(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.6057e-01 1.D6 N = 124.726(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.9099e-01 1.Y7 C = 177.238(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.5569e-01 1.Y7 CA = 61.242(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.1503e-01 1.Y7 CB = 38.514(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.0904e-01 1.Y7 H = 7.543(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.8716e-01 1.Y7 HA = 4.113(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.5590e-01 1.Y7 HB2 = 2.932(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.5259e-01 1.Y7 HB3 = 3.084(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.3155e-01 1.Y7 N = 122.549(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.2903e-01 1.I8 CA = 65.141(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8766e-01 1.I8 CB = 37.941(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.3304e-01 1.I8 CG1 = 29.195(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.7674e-01 1.I8 CG2 = 16.252(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.4737e-01 1.I8 CD1 = 13.241(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.0989e-01 1.I8 H = 8.027(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0985e-01 1.I8 HA = 3.652(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.4575e-01 1.I8 HB = 1.938(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.8587e-01 1.I8 HG12 = 1.044(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.5519e-01 1.I8 HG13 = 1.589(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.3047e-01 1.I8 HG21 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I8 HG22 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I8 HG23 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01 1.I8 HD11 = 0.688(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7799e-01 1.I8 HD12 = 0.688(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7799e-01 1.I8 HD13 = 0.688(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7799e-01 1.I8 N = 118.158(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4041e-01 1.L10 C = 179.769(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.6046e-01 1.L10 CA = 58.356(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9896e-01 1.L10 CB = 42.213(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5885e-01 1.L11 C = 177.937(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3245e-01 1.L11 CA = 57.914(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8148e-01 1.L11 CB = 40.983(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8028e-01 1.L11 H = 8.537(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3671e-01 1.L11 N = 119.660(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7268e-01 1.S12 C = 177.023(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.6239e-01 1.S12 CA = 61.586(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.6619e-01 1.S12 CB = 62.734(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.7136e-01 1.S12 H = 7.926(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.4851e-01 1.S12 HA = 4.053(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.8575e-01 1.S12 HB2 = 4.036(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.3263e-01 1.S12 HB3 = 4.093(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.6812e-01 1.S12 N = 114.410(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.9525e-01 1.E13 C = 179.407(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.9325e-01 1.E13 CA = 59.297(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.4418e-01 1.E13 CB = 29.313(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.8531e-01 1.E13 H = 7.880(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.4564e-01 1.E13 N = 121.783(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.4910e-01 1.I14 C = 177.404(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.1830e-01 1.I14 CA = 64.297(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1605e-01 1.I14 CB = 37.733(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.5700e-01 1.I14 H = 7.828(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0624e-01 1.I14 N = 122.419(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2271e-01 1.A15 CA = 54.833(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9252e-01 1.A15 CB = 18.665(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.5047e-01 1.A15 H = 8.337(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1939e-01 1.A15 HA = 2.242(S), Expected = 4.26, Std = 0.4400, ChiSquare = 4.5103e-06 1.A15 HB1 = 1.066(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7470e-01 1.A15 HB2 = 1.066(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7470e-01 1.A15 HB3 = 1.066(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7470e-01 1.A15 N = 123.486(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.4235e-01 1.K16 C = 179.338(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7734e-01 1.K16 CA = 58.777(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0628e-01 1.K16 CB = 32.253(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.6289e-01 1.K16 CG = 24.801(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3722e-01 1.K16 CD = 29.185(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.3497e-01 1.K16 CE = 42.018(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.7596e-01 1.K16 HA = 3.975(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.0257e-01 1.K16 HB2 = 1.912(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.9750e-01 1.K16 HG2 = 1.566(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.5094e-01 1.K16 HG3 = 1.422(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.9707e-01 1.K16 HD2 = 1.691(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.1274e-01 1.K16 HE2 = 2.966(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0870e-01 1.E17 C = 178.553(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.8810e-01 1.E17 CA = 58.939(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.3855e-01 1.E17 CB = 30.033(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8933e-01 1.E17 CG = 35.953(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.9504e-01 1.E17 H = 7.635(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.3881e-01 1.E17 HA = 4.042(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.1193e-01 1.E17 HB2 = 2.159(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.0803e-01 1.E17 HB3 = 2.185(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.9654e-01 1.E17 HG2 = 2.266(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8480e-01 1.E17 HG3 = 2.418(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.4508e-01 1.E17 N = 119.195(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7167e-01 1.Q18 C = 176.979(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.3154e-01 1.Q18 CA = 56.766(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.2703e-01 1.Q18 CB = 29.131(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.7414e-01 1.Q18 H = 8.494(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.4236e-01 1.Q18 N = 114.810(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.5821e-01 1.G19 C = 174.129(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9043e-01 1.G19 CA = 46.910(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4435e-01 1.G19 H = 7.879(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.8778e-01 1.G19 HA2 = 3.883(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.1410e-01 1.G19 HA3 = 4.082(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.2280e-01 1.G19 N = 109.218(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0702e-01 1.F20 C = 172.095(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.4750e-02 1.F20 CA = 54.913(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.1784e-01 1.F20 CB = 41.301(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.3048e-01 1.F20 H = 7.809(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.4411e-01 1.F20 HA = 5.034(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.7847e-01 1.F20 HB2 = 2.825(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.3623e-01 1.F20 HB3 = 3.049(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.6608e-01 1.F20 N = 115.648(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.5064e-01 1.N21 C = 174.204(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.5149e-01 1.N21 CA = 51.780(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.4919e-01 1.N21 CB = 41.493(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7200e-02 1.N21 CG = 176.995(D), Expected = 176.76, Std = 1.3800, ChiSquare = 8.6478e-01 1.N21 H = 9.035(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.6995e-01 1.N21 HA = 5.036(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.0931e-01 1.N21 HB2 = 2.737(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.1383e-01 1.N21 HB3 = 2.762(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.7099e-01 1.N21 HD21 = 6.893(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.4105e-01 1.N21 HD22 = 7.520(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.3804e-01 1.N21 N = 116.916(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.1725e-01 1.N21 ND2 = 114.315(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.8281e-01 1.I22 C = 175.512(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.6026e-01 1.I22 CA = 60.209(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.0114e-01 1.I22 CB = 41.355(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7733e-01 1.I22 CG1 = 28.071(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.2986e-01 1.I22 CG2 = 18.272(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.8535e-01 1.I22 CD1 = 16.240(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.2446e-02 1.I22 H = 8.545(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9675e-01 1.I22 HA = 4.782(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.8237e-01 1.I22 HB = 1.508(D), Expected = 1.78, Std = 0.2900, ChiSquare = 3.4828e-01 1.I22 HG12 = 0.979(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.5175e-01 1.I22 HG13 = 1.357(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.8377e-01 1.I22 HG21 = 0.361(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2982e-01 1.I22 HG22 = 0.361(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2982e-01 1.I22 HG23 = 0.361(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2982e-01 1.I22 HD11 = 0.873(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0572e-01 1.I22 HD12 = 0.873(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0572e-01 1.I22 HD13 = 0.873(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.0572e-01 1.I22 N = 121.290(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.6832e-01 1.T23 C = 172.606(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.7183e-01 1.T23 CA = 61.705(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4239e-01 1.T23 CB = 70.831(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.9938e-01 1.T23 CG2 = 21.426(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1105e-01 1.T23 H = 8.767(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.9533e-01 1.T23 HA = 4.466(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.9003e-01 1.T23 HB = 4.030(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.7139e-01 1.T23 HG21 = 1.161(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2725e-01 1.T23 HG22 = 1.161(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2725e-01 1.T23 HG23 = 1.161(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2725e-01 1.T23 N = 124.830(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.7585e-02 1.Y24 C = 175.281(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.5232e-01 1.Y24 CA = 58.530(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.7338e-01 1.Y24 CB = 38.941(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.6072e-01 1.Y24 H = 8.967(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.7546e-01 1.Y24 HA = 4.904(D), Expected = 4.63, Std = 0.5600, ChiSquare = 6.2464e-01 1.Y24 HB2 = 2.627(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.4435e-01 1.Y24 HB3 = 2.766(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.4951e-01 1.Y24 N = 126.136(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.8118e-01 1.L25 C = 174.623(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.3191e-01 1.L25 CA = 52.935(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0747e-01 1.L25 CB = 41.964(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5398e-01 1.L25 CG = 26.171(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.7983e-01 1.L25 CD1 = 23.788(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.5777e-01 1.L25 CD2 = 25.740(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.2017e-01 1.L25 H = 9.582(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7526e-02 1.L25 HA = 4.639(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9731e-01 1.L25 HB2 = 2.045(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.0075e-01 1.L25 HB3 = 1.403(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.4518e-01 1.L25 HG = 1.584(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.2257e-01 1.L25 HD11 = 0.841(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4518e-01 1.L25 HD12 = 0.841(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4518e-01 1.L25 HD13 = 0.841(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4518e-01 1.L25 HD21 = 0.969(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0986e-01 1.L25 HD22 = 0.969(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0986e-01 1.L25 HD23 = 0.969(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0986e-01 1.L25 N = 127.022(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.8564e-01 1.D26 C = 175.755(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.1245e-01 1.D26 CA = 55.498(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.9061e-01 1.D26 CB = 41.203(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.4196e-01 1.D26 H = 8.427(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4013e-01 1.D26 HA = 4.669(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.0500e-01 1.D26 HB2 = 2.795(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.7299e-01 1.D26 HB3 = 2.550(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.9442e-01 1.D26 N = 124.545(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.1294e-01 1.I27 CA = 60.285(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.2102e-01 1.I27 CB = 39.216(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.7174e-01 1.I27 CG1 = 27.470(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.8640e-01 1.I27 CG2 = 17.516(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.9179e-01 1.I27 CD1 = 13.119(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.5227e-01 1.I27 H = 7.731(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.1946e-01 1.I27 HA = 4.262(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.8358e-01 1.I27 HB = 1.786(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.8349e-01 1.I27 HG12 = 1.498(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.8575e-01 1.I27 HG13 = 1.145(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.1260e-01 1.I27 HG21 = 1.075(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5863e-01 1.I27 HG22 = 1.075(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5863e-01 1.I27 HG23 = 1.075(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5863e-01 1.I27 HD11 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I27 HD12 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I27 HD13 = 0.730(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6311e-01 1.I27 N = 123.487(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3579e-01 1.D28 C = 176.282(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.4624e-01 1.D28 CA = 55.714(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.1396e-01 1.D28 CB = 40.738(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.3015e-01 1.D28 H = 8.752(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4602e-01 1.D28 HA = 4.581(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.7756e-01 1.D28 HB2 = 2.732(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.6319e-01 1.D28 HB3 = 2.745(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.6145e-01 1.D28 N = 127.602(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1697e-02 1.E29 C = 177.065(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.2034e-01 1.E29 CA = 56.317(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.3130e-01 1.E29 CB = 31.302(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.5255e-01 1.E29 CG = 35.946(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.9039e-01 1.E29 H = 7.532(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.7620e-01 1.E29 HA = 4.319(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.6635e-01 1.E29 HB2 = 1.929(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.6477e-01 1.E29 HG2 = 2.219(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.0812e-01 1.E29 HG3 = 2.266(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.4202e-01 1.E29 N = 119.928(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.3116e-01 1.L30 C = 178.275(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.1634e-01 1.L30 CA = 54.641(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.4579e-01 1.L30 CB = 42.433(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4784e-01 1.L30 CG = 26.912(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.0448e-01 1.L30 CD1 = 21.875(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.3565e-02 1.L30 CD2 = 24.986(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.8192e-01 1.L30 H = 8.700(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.6963e-01 1.L30 HA = 4.516(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7666e-01 1.L30 HB2 = 1.649(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.0868e-01 1.L30 HB3 = 1.244(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.4328e-01 1.L30 HG = 1.509(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.9758e-01 1.L30 HD11 = 0.269(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5823e-02 1.L30 HD12 = 0.269(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5823e-02 1.L30 HD13 = 0.269(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5823e-02 1.L30 HD21 = 0.706(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L30 HD22 = 0.706(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L30 HD23 = 0.706(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3404e-01 1.L30 N = 126.992(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.8821e-01 1.S31 CA = 58.015(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.3342e-01 1.S31 CB = 64.777(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.0917e-01 1.S31 H = 9.263(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5693e-02 1.S31 HA = 4.380(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.0259e-01 1.S31 HB2 = 3.795(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.3386e-01 1.S31 HB3 = 4.272(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.1806e-01 1.S31 N = 116.650(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.1629e-01 1.A32 C = 178.012(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.9839e-01 1.A32 CA = 54.713(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2694e-01 1.A32 CB = 18.246(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.7632e-01 1.A32 H = 8.934(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.2120e-01 1.A32 HA = 4.204(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.9872e-01 1.A32 HB1 = 1.474(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3342e-01 1.A32 HB2 = 1.474(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3342e-01 1.A32 HB3 = 1.474(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3342e-01 1.A32 N = 124.573(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0441e-01 1.N33 C = 175.792(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.7058e-01 1.N33 CA = 52.156(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.6163e-01 1.N33 CB = 37.876(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.3005e-01 1.N33 H = 7.851(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.3764e-01 1.N33 HA = 4.823(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.7084e-01 1.N33 HB2 = 2.880(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.2135e-01 1.N33 HB3 = 2.905(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.3857e-01 1.N33 N = 112.700(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.2213e-01 1.G34 CA = 46.124(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.6353e-01 1.G34 H = 8.172(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.0795e-01 1.G34 HA2 = 3.623(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.4833e-01 1.G34 HA3 = 4.087(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.1327e-01 1.G34 N = 108.248(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.1329e-01 1.Q35 C = 175.840(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.0954e-01 1.Q35 CA = 55.520(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.2367e-01 1.Q35 CB = 29.848(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.1770e-01 1.Y36 C = 175.992(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.6609e-01 1.Y36 CA = 58.922(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.5235e-01 1.Y36 CB = 39.104(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.2034e-01 1.Y36 H = 8.423(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.8779e-01 1.Y36 HA = 4.508(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.2754e-01 1.Y36 HB2 = 3.016(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.7451e-01 1.Y36 HB3 = 2.431(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.9431e-01 1.Y36 N = 120.909(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2621e-01 1.Q37 C = 174.436(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.3654e-01 1.Q37 CA = 54.069(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.4253e-01 1.Q37 CB = 35.024(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.3483e-03 1.Q37 CG = 35.081(D), Expected = 33.76, Std = 1.1100, ChiSquare = 2.3401e-01 1.Q37 H = 9.468(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.4408e-02 1.Q37 HA = 5.438(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.9415e-03 1.Q37 HB2 = 1.972(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.5504e-01 1.Q37 HB3 = 2.059(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.8922e-01 1.Q37 HG2 = 2.549(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.9636e-01 1.Q37 HG3 = 2.324(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.0667e-01 1.Q37 N = 116.582(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.5815e-01 1.C38 C = 172.235(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.8966e-01 1.C38 CA = 56.943(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.8364e-01 1.C38 CB = 30.745(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.7155e-01 1.C38 H = 8.603(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.5055e-01 1.C38 HA = 5.092(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.3219e-01 1.C38 HB2 = 3.201(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.8388e-01 1.C38 HB3 = 2.408(D), Expected = 2.89, Std = 0.4600, ChiSquare = 2.9472e-01 1.C38 N = 120.427(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.5583e-01 1.L39 C = 175.048(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2669e-01 1.L39 CA = 52.954(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1070e-01 1.L39 CB = 44.296(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.9079e-01 1.L39 CG = 26.643(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.0088e-01 1.L39 CD1 = 23.394(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.0430e-01 1.L39 CD2 = 26.273(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.9099e-01 1.L39 H = 8.985(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.4542e-01 1.L39 HA = 5.430(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.8191e-02 1.L39 HB2 = 1.336(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.2031e-01 1.L39 HB3 = 1.911(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.7743e-01 1.L39 HG = 1.806(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6974e-01 1.L39 HD11 = 0.998(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7577e-01 1.L39 HD12 = 0.998(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7577e-01 1.L39 HD13 = 0.998(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7577e-01 1.L39 HD21 = 0.998(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5541e-01 1.L39 HD22 = 0.998(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5541e-01 1.L39 HD23 = 0.998(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5541e-01 1.L39 N = 123.890(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.0271e-01 1.A40 C = 174.175(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.4188e-02 1.A40 CA = 50.271(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.4734e-01 1.A40 CB = 19.680(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.1428e-01 1.A40 H = 9.192(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8263e-02 1.A40 HA = 4.723(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.9267e-01 1.A40 HB1 = 0.859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8964e-02 1.A40 HB2 = 0.859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8964e-02 1.A40 HB3 = 0.859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8964e-02 1.A40 N = 124.557(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0777e-01 1.E41 C = 174.998(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.3706e-01 1.E41 CA = 54.515(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7956e-01 1.E41 CB = 32.767(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0896e-01 1.E41 CG = 36.554(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.0907e-01 1.E41 H = 9.020(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.4221e-01 1.E41 HA = 4.828(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.5861e-01 1.E41 HB2 = 2.336(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.3239e-01 1.E41 HG2 = 1.714(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.1061e-03 1.E41 HG3 = 1.954(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.7848e-01 1.E41 N = 124.200(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.1041e-01 1.L42 C = 178.188(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4515e-01 1.L42 CA = 53.071(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3142e-01 1.L42 CB = 42.524(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0937e-01 1.L42 CG = 28.420(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.3599e-01 1.L42 CD1 = 24.011(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.5566e-01 1.L42 H = 9.736(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.0508e-02 1.L42 HA = 5.436(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.7574e-02 1.L42 HB2 = 1.732(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.1973e-01 1.L42 HB3 = 1.121(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6772e-01 1.L42 HG = 1.655(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6038e-01 1.L42 HD11 = 0.621(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L42 HD12 = 0.621(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L42 HD13 = 0.621(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L42 N = 130.321(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.0046e-02 1.S43 CA = 57.989(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.2398e-01 1.S43 CB = 62.496(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.7827e-01 1.S43 H = 9.087(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.7138e-01 1.S43 HA = 4.721(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.4684e-01 1.S43 HB2 = 3.885(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.8404e-01 1.S43 HB3 = 4.444(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.7807e-02 1.S43 N = 121.152(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.6633e-01 1.T44 C = 172.901(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.5172e-01 1.T44 CA = 61.611(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.1410e-01 1.T44 CB = 70.418(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.7296e-01 1.T44 CG2 = 20.873(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.4192e-01 1.T44 HA = 3.984(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.2136e-01 1.T44 HB = 4.139(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.2516e-01 1.T44 HG21 = 0.435(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.1751e-03 1.T44 HG22 = 0.435(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.1751e-03 1.T44 HG23 = 0.435(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.1751e-03 1.S45 CA = 53.990(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.2311e-02 1.S45 CB = 63.958(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1498e-01 1.S45 H = 8.347(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0959e-01 1.S45 HA = 4.841(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.6679e-01 1.S45 HB2 = 3.673(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.0767e-01 1.S45 HB3 = 3.825(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.2623e-01 1.S45 N = 113.360(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.0680e-01 1.P46 C = 176.266(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.4857e-01 1.P46 CA = 63.100(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.7973e-01 1.P46 CB = 35.253(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.9279e-03 1.P46 CG = 25.055(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.2335e-02 1.P46 CD = 50.371(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.5892e-01 1.P46 HA = 4.839(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.8342e-01 1.P46 HB2 = 1.815(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.4896e-01 1.P46 HB3 = 2.114(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.5150e-01 1.P46 HG2 = 1.800(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.7496e-01 1.P46 HG3 = 1.675(D), Expected = 1.90, Std = 0.3300, ChiSquare = 4.9535e-01 1.P46 HD2 = 3.551(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.7729e-01 1.P46 HD3 = 3.420(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.2613e-01 1.I47 CA = 62.559(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.2326e-01 1.I47 CB = 38.059(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.7743e-01 1.I47 CG1 = 28.541(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.2085e-01 1.I47 CG2 = 16.905(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.4583e-01 1.I47 CD1 = 12.450(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.5732e-01 1.I47 H = 8.206(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.1334e-01 1.I47 HA = 3.912(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.3224e-01 1.I47 HB = 1.979(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.9258e-01 1.I47 HG12 = 1.318(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.2432e-01 1.I47 HG13 = 1.700(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.1354e-01 1.I47 HG21 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I47 HG22 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I47 HG23 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I47 HD11 = 0.883(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8393e-01 1.I47 HD12 = 0.883(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8393e-01 1.I47 HD13 = 0.883(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8393e-01 1.I47 N = 125.941(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.9512e-01 1.T48 C = 172.915(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.5585e-01 1.T48 CA = 62.254(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8953e-01 1.T48 CB = 70.805(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.0957e-01 1.T48 CG2 = 20.417(D), Expected = 21.55, Std = 1.1100, ChiSquare = 3.0739e-01 1.T48 H = 7.803(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.8091e-01 1.T48 HA = 4.860(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.0466e-01 1.T48 HB = 3.602(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.5212e-02 1.T48 HG21 = 0.594(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.7601e-02 1.T48 HG22 = 0.594(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.7601e-02 1.T48 HG23 = 0.594(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.7601e-02 1.T48 N = 122.926(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.1406e-01 1.V49 C = 176.296(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.2200e-01 1.V49 CA = 60.782(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.5037e-01 1.V49 CB = 33.957(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.9304e-01 1.V49 CG1 = 19.911(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.4563e-01 1.V49 CG2 = 22.300(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.0499e-01 1.V49 H = 8.753(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.8954e-01 1.V49 HA = 5.042(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.4184e-01 1.V49 HB = 1.846(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.7540e-01 1.V49 HG11 = -0.161(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3810e-04 1.V49 HG12 = -0.161(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3810e-04 1.V49 HG13 = -0.161(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.3810e-04 1.V49 HG21 = 0.589(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5111e-01 1.V49 HG22 = 0.589(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5111e-01 1.V49 HG23 = 0.589(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5111e-01 1.V49 N = 126.421(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.4474e-01 1.C50 C = 172.082(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.6590e-01 1.C50 CA = 57.758(D), Expected = 58.30, Std = 3.3300, ChiSquare = 8.7071e-01 1.C50 CB = 31.627(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.8582e-01 1.C50 H = 8.924(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.2544e-01 1.C50 HA = 5.067(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.5930e-01 1.C50 HB2 = 2.971(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.8006e-01 1.C50 HB3 = 2.481(D), Expected = 2.89, Std = 0.4600, ChiSquare = 3.7393e-01 1.C50 N = 124.153(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.9067e-01 1.H51 C = 172.629(D), Expected = 175.25, Std = 1.9700, ChiSquare = 1.8337e-01 1.H51 CA = 54.976(D), Expected = 56.52, Std = 2.3100, ChiSquare = 5.0388e-01 1.H51 CB = 32.413(D), Expected = 30.24, Std = 2.0700, ChiSquare = 2.9383e-01 1.H51 H = 9.720(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.9520e-02 1.H51 HA = 5.530(D), Expected = 4.61, Std = 0.4300, ChiSquare = 3.2392e-02 1.H51 HB2 = 3.081(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.5791e-01 1.H51 HB3 = 3.217(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.4137e-01 1.H51 N = 123.665(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.2034e-01 1.G52 C = 171.775(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.6512e-01 1.G52 CA = 44.516(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.3369e-01 1.G52 H = 8.525(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.6418e-01 1.G52 HA2 = 4.747(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.5729e-02 1.G52 HA3 = 3.850(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9251e-01 1.G52 N = 111.230(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8687e-01 1.S53 C = 173.869(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.6238e-01 1.S53 CA = 56.856(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.6786e-01 1.S53 CB = 67.250(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.9749e-02 1.S53 H = 9.893(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.2589e-03 1.S53 HA = 5.825(S), Expected = 4.48, Std = 0.4000, ChiSquare = 7.7240e-04 1.S53 HB2 = 3.849(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.0132e-01 1.S53 HB3 = 3.849(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.9704e-01 1.S53 N = 115.436(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.1051e-01 1.G54 C = 172.512(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.7009e-01 1.G54 CA = 46.338(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.6093e-01 1.G54 H = 8.756(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.1222e-01 1.G54 HA2 = 4.423(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.2083e-01 1.G54 HA3 = 3.884(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.6551e-01 1.G54 N = 106.063(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.5132e-01 1.I55 CA = 62.813(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.5352e-01 1.I55 CB = 38.515(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.5460e-01 1.I55 H = 8.692(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.4459e-01 1.I55 N = 113.772(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2453e-02 1.S56 CA = 55.654(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.3856e-01 1.S56 CB = 66.824(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.1028e-02 1.S56 HA = 4.319(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.8732e-01 1.S56 HB2 = 3.818(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.0413e-01 1.S56 HB3 = 3.983(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.2230e-01 1.C57 CA = 62.348(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.2413e-01 1.C57 CB = 26.029(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.8236e-01 1.C57 H = 8.766(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.7467e-01 1.C57 HA = 3.839(D), Expected = 4.66, Std = 0.5500, ChiSquare = 1.3551e-01 1.C57 HB2 = 2.734(D), Expected = 2.96, Std = 0.4400, ChiSquare = 6.0751e-01 1.C57 HB3 = 2.663(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.2167e-01 1.C57 N = 122.019(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.9027e-01 1.G58 CA = 46.934(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.3717e-01 1.G58 H = 8.736(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.3222e-01 1.G58 HA2 = 3.704(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.7219e-01 1.G58 HA3 = 3.777(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.3956e-01 1.G58 N = 108.795(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2113e-01 1.N59 C = 177.603(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.9245e-01 1.N59 CA = 56.000(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.9070e-01 1.N59 CB = 38.485(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0345e-01 1.N59 HA = 4.534(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.0560e-01 1.N59 HB2 = 2.730(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.9636e-01 1.N59 HB3 = 2.969(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.0692e-01 1.A60 C = 178.425(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.4776e-01 1.A60 CA = 55.415(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5056e-01 1.A60 CB = 17.615(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.4588e-01 1.A60 H = 8.159(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4552e-01 1.A60 HA = 3.714(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.1464e-01 1.A60 HB1 = 1.247(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A60 HB2 = 1.247(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A60 HB3 = 1.247(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A60 N = 123.764(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8010e-01 1.Q61 CA = 59.132(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3123e-01 1.Q61 CB = 27.441(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.3656e-01 1.Q61 CG = 33.048(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.2124e-01 1.Q61 CD = 179.288(D), Expected = 179.69, Std = 1.2900, ChiSquare = 7.5532e-01 1.Q61 H = 7.617(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.0676e-01 1.Q61 HA = 4.201(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.7539e-01 1.Q61 HB2 = 2.011(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.7603e-01 1.Q61 HG2 = 2.101(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.1730e-01 1.Q61 HG3 = 2.353(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.2802e-01 1.Q61 HE21 = 6.333(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.3847e-02 1.Q61 HE22 = 7.047(D), Expected = 7.02, Std = 0.4400, ChiSquare = 9.5107e-01 1.Q61 N = 118.380(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.7489e-01 1.Q61 NE2 = 110.822(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.4232e-01 1.S62 C = 176.109(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.8666e-01 1.S62 CA = 61.884(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2639e-01 1.S62 CB = 63.016(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.9630e-01 1.S62 H = 7.880(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.9779e-01 1.S62 HA = 4.160(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.2371e-01 1.S62 HB2 = 4.169(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.4768e-01 1.S62 HB3 = 4.128(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.0318e-01 1.S62 N = 112.991(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.5011e-01 1.D63 C = 177.683(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.6347e-01 1.D63 CA = 57.679(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.4091e-01 1.D63 CB = 42.921(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.0771e-01 1.D63 H = 8.136(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.6418e-01 1.D63 HA = 4.600(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.7507e-01 1.D63 HB2 = 2.829(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.7505e-01 1.D63 HB3 = 2.946(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.0705e-01 1.D63 N = 120.822(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6446e-01 1.A64 C = 179.574(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.8922e-01 1.A64 CA = 55.344(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6565e-01 1.A64 CB = 17.709(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7713e-01 1.A64 H = 8.283(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.8998e-01 1.A64 HA = 3.975(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.1716e-01 1.A64 HB1 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A64 HB2 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A64 HB3 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A64 N = 122.443(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2407e-01 1.A65 C = 179.428(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.2808e-01 1.A65 CA = 55.064(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.3119e-01 1.A65 CB = 17.953(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.6354e-01 1.A65 H = 8.478(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.4313e-01 1.A65 HA = 4.080(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.8247e-01 1.A65 HB1 = 1.733(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4073e-01 1.A65 HB2 = 1.733(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4073e-01 1.A65 HB3 = 1.733(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4073e-01 1.A65 N = 119.778(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.2949e-01 1.H66 C = 177.508(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.5172e-01 1.H66 CA = 57.659(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.2196e-01 1.H66 CB = 28.394(D), Expected = 30.24, Std = 2.0700, ChiSquare = 3.7251e-01 1.H66 H = 8.615(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.8131e-01 1.H66 HA = 3.798(D), Expected = 4.61, Std = 0.4300, ChiSquare = 5.8976e-02 1.H66 HB2 = 3.227(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.2425e-01 1.H66 HB3 = 2.415(D), Expected = 3.04, Std = 0.3800, ChiSquare = 1.0002e-01 1.H66 N = 117.750(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.2768e-01 1.N67 C = 177.254(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.6770e-01 1.N67 CA = 56.155(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.6424e-01 1.N67 CB = 37.396(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.4387e-01 1.N67 CG = 175.705(D), Expected = 176.76, Std = 1.3800, ChiSquare = 4.4457e-01 1.N67 H = 8.383(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.4558e-01 1.N67 HA = 4.368(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.0153e-01 1.N67 HB2 = 2.636(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.7460e-01 1.N67 HB3 = 2.932(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.8128e-01 1.N67 HD21 = 8.406(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.7807e-02 1.N67 HD22 = 7.116(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.6094e-01 1.N67 N = 118.971(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9188e-01 1.N67 ND2 = 115.518(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.1451e-01 1.A68 C = 179.080(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.2928e-01 1.A68 CA = 55.655(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.0401e-01 1.A68 CB = 18.602(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.2357e-01 1.A68 H = 8.457(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6841e-01 1.A68 HA = 4.420(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.1613e-01 1.A68 HB1 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A68 HB2 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A68 HB3 = 1.453(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.9199e-01 1.A68 N = 124.419(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3696e-01 1.L69 C = 180.233(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.0145e-01 1.L69 CA = 58.342(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0127e-01 1.L69 CB = 42.311(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9958e-01 1.L69 CG = 27.280(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.4944e-01 1.L69 CD1 = 27.412(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.0440e-02 1.L69 CD2 = 24.466(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.0668e-01 1.L69 H = 8.594(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7548e-01 1.L69 HA = 4.002(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9866e-01 1.L69 HB2 = 2.172(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.8343e-02 1.L69 HB3 = 1.577(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.7419e-01 1.L69 HG = 2.007(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.3205e-01 1.L69 HD11 = 1.252(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2996e-02 1.L69 HD12 = 1.252(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2996e-02 1.L69 HD13 = 1.252(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2996e-02 1.L69 HD21 = 0.954(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.3987e-01 1.L69 HD22 = 0.954(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.3987e-01 1.L69 HD23 = 0.954(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.3987e-01 1.L69 N = 118.552(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9632e-01 1.Q70 C = 178.537(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.5343e-01 1.Q70 CA = 59.038(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.4880e-01 1.Q70 CB = 28.723(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.9749e-01 1.Q70 CG = 34.550(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.7664e-01 1.Q70 H = 7.931(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.2425e-01 1.Q70 HA = 4.042(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0433e-01 1.Q70 HB2 = 2.176(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.1426e-01 1.Q70 HG2 = 2.216(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.0010e-01 1.Q70 HG3 = 2.470(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.3480e-01 1.Q70 N = 118.124(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.2374e-01 1.Y71 C = 176.575(D), Expected = 175.40, Std = 1.9900, ChiSquare = 5.5489e-01 1.Y71 CA = 61.317(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.0418e-01 1.Y71 CB = 37.669(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.4466e-01 1.Y71 H = 8.060(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.2172e-01 1.Y71 HA = 4.107(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.5034e-01 1.Y71 HB2 = 2.885(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.4613e-01 1.Y71 N = 121.991(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.2616e-01 1.L72 C = 179.257(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.5223e-01 1.L72 CA = 57.333(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.2127e-01 1.L72 CB = 41.384(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.2233e-01 1.L72 CG = 27.013(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.3225e-01 1.L72 CD1 = 26.467(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.7188e-01 1.L72 CD2 = 21.703(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.6741e-01 1.L72 H = 8.501(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.7673e-01 1.L72 HA = 3.672(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.6798e-01 1.L72 HB2 = 1.859(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.6395e-01 1.L72 HB3 = 1.440(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.2414e-01 1.L72 HG = 1.906(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.3014e-01 1.L72 HD11 = 0.865(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8128e-01 1.L72 HD12 = 0.865(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8128e-01 1.L72 HD13 = 0.865(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8128e-01 1.L72 HD21 = 0.737(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8074e-01 1.L72 HD22 = 0.737(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8074e-01 1.L72 HD23 = 0.737(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8074e-01 1.L72 N = 118.419(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.7761e-01 1.K73 C = 177.875(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.3691e-01 1.K73 CA = 58.803(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9964e-01 1.K73 CB = 32.179(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.3140e-01 1.K73 CG = 24.801(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.3722e-01 1.K73 CD = 29.185(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.3497e-01 1.K73 CE = 42.033(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.6156e-01 1.K73 H = 7.564(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.9679e-01 1.K73 HA = 3.975(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.0257e-01 1.K73 HB2 = 1.912(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.9750e-01 1.K73 HG2 = 1.566(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.5094e-01 1.K73 HG3 = 1.422(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.9707e-01 1.K73 HD2 = 1.691(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.1274e-01 1.K73 HE2 = 2.968(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0055e-01 1.K73 N = 118.506(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9980e-01 1.I74 C = 178.758(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2988e-01 1.I74 CA = 63.790(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.1597e-01 1.I74 CB = 37.745(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.6130e-01 1.I74 CG1 = 28.337(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.0899e-01 1.I74 CG2 = 17.130(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.6867e-01 1.I74 CD1 = 13.434(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.9809e-01 1.I74 H = 7.511(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.5810e-01 1.I74 HA = 3.807(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.0537e-01 1.I74 HB = 1.988(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.7323e-01 1.I74 HG12 = 1.202(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.4539e-01 1.I74 HG13 = 1.685(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.2731e-01 1.I74 HG21 = 0.823(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I74 HG22 = 0.823(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I74 HG23 = 0.823(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I74 HD11 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.I74 HD12 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.I74 HD13 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.I74 N = 118.903(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.5022e-01 1.I75 C = 177.721(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2982e-01 1.I75 CA = 62.626(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.0461e-01 1.I75 CB = 37.492(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7319e-01 1.I75 CG1 = 26.859(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.1247e-01 1.I75 CG2 = 17.712(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.9354e-01 1.I75 CD1 = 12.452(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.5813e-01 1.I75 H = 7.455(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.2504e-01 1.I75 HA = 3.848(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.5328e-01 1.I75 HB = 1.773(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.8074e-01 1.I75 HG12 = 1.133(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.1325e-01 1.I75 HG21 = 0.716(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4148e-01 1.I75 HG22 = 0.716(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4148e-01 1.I75 HG23 = 0.716(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4148e-01 1.I75 HD11 = 0.661(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4776e-01 1.I75 HD12 = 0.661(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4776e-01 1.I75 HD13 = 0.661(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4776e-01 1.I75 N = 116.241(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.2270e-01 1.A76 C = 178.747(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.3638e-01 1.A76 CA = 53.808(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.3583e-01 1.A76 CB = 18.913(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5773e-01 1.A76 H = 7.707(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.1127e-01 1.A76 HA = 4.188(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.7002e-01 1.A76 HB1 = 1.473(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3616e-01 1.A76 HB2 = 1.473(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3616e-01 1.A76 HB3 = 1.473(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3616e-01 1.A76 N = 123.812(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.6941e-01 1.E77 C = 176.526(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.5997e-01 1.E77 CA = 56.533(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0650e-01 1.E77 CB = 29.959(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7635e-01 1.E77 CG = 36.228(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2101e-01 1.E77 H = 7.764(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3740e-01 1.E77 HA = 4.264(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.7276e-01 1.E77 HB2 = 1.987(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7513e-01 1.E77 HB3 = 2.135(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.2841e-01 1.E77 HG2 = 2.273(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8860e-01 1.E77 HG3 = 2.449(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.6571e-01 1.E77 N = 116.760(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.6120e-01 1.R78 C = 175.427(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.2822e-01 1.R78 CA = 56.561(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.2791e-01 1.R78 CB = 30.565(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.4119e-01 1.R78 CG = 27.104(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2961e-01 1.R78 CD = 43.649(D), Expected = 43.16, Std = 0.8800, ChiSquare = 5.7843e-01 1.R78 H = 7.698(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.7426e-01 1.R78 HA = 4.315(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.7399e-01 1.R78 HB2 = 1.800(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.7046e-01 1.R78 HB3 = 1.926(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.5328e-01 1.R78 HG2 = 1.782(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.3235e-01 1.R78 HG3 = 1.684(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.1951e-01 1.R78 HD2 = 3.163(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.5781e-01 1.R78 HE = 7.412(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.8480e-01 1.R78 N = 121.444(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.6108e-01 1.R78 NE = 84.863(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.8969e-01 1.K79 CB = 33.710(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.0526e-01 1.K79 H = 7.880(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.0539e-01 1.K79 N = 128.014(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4716e-02