Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.35 Y 0.32 I 0.12 L 0.08 D 0.06 K 0.03 C Shift Assignments>> CA :: 58.376(D) CB :: 40.225(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>> HA :: 4.728(D) HB2 :: 3.195(D) HB3 :: 3.045(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) 1.T4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> C :: 174.241(D) CA :: 62.218(D) CB :: 68.084(D) CG2 :: 21.766(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>> HA :: 4.359(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.D5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 D 0.24 K 0.19 F 0.09 R 0.07 Y 0.06 N 0.03 HN Overlap>> 1.A30 1.A30 C Shift Assignments>> C :: 176.573(D) CA :: 54.959(D) CB :: 41.903(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 :: 8.166(D) HA :: 4.624(D) HB2 :: 2.774(D) HB3 :: 2.671(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.703(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.7 M 0.16 I 0.07 K 0.02 Q 0.01 C Shift Assignments>> C :: 177.039(D) CA :: 57.445(D) CB :: 30.779(D) CG :: 37.022(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.330(D) HA :: 4.316(D) HB2 :: 2.109(D) HB3 :: 1.974(D) HG2 :: 2.273(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.507(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.893(D) CA :: 63.131(D) CB :: 70.469(D) CG2 :: 22.277(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 :: 8.142(D) HA :: 4.289(D) HB :: 4.170(D) HG21 :: 1.168(D) HG22 :: 1.168(D) HG23 :: 1.168(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.417(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 175.724(D) CA :: 62.707(D) CB :: 33.136(D) CG1 :: 21.344(D) CG2 :: 21.717(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.896(D) HA :: 4.066(D) HB :: 1.952(D) HG11 :: 0.831(D) HG12 :: 0.831(D) HG13 :: 0.831(D) HG21 :: 0.775(D) HG22 :: 0.775(D) HG23 :: 0.775(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 :: 122.882(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.68 G 0.19 K 0.11 C Shift Assignments>> C :: 176.000(D) CA :: 56.145(D) CB :: 31.835(D) CG :: 27.876(D) CD :: 43.809(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.012(D) HA :: 4.309(D) HB2 :: 1.701(D) HB3 :: 1.640(D) HG2 :: 1.509(D) HG3 :: 1.420(D) HD2 :: 3.118(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 124.175(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.F10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.5 F 0.49 HN Overlap>> 1.D13 1.D11 1.D13 1.D11 C Shift Assignments>> C :: 175.407(D) CA :: 58.044(D) CB :: 40.125(D) CD1 :: 132.309(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.226(D) HA :: 4.615(D) HB2 :: 3.043(D) HB3 :: 2.859(D) HD1 :: 7.174(D) HD2 :: 7.174(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.954(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 D 0.26 K 0.18 F 0.08 R 0.07 Y 0.05 N 0.04 HN Overlap>> 1.D13 1.D13 1.F10 1.F10 C Shift Assignments>> C :: 176.000(D) CA :: 54.553(D) CB :: 41.889(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 :: 8.148(D) HA :: 4.571(D) HB2 :: 2.564(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 :: 121.918(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.5 F 0.49 C Shift Assignments>> C :: 175.947(D) CA :: 58.541(D) CB :: 40.094(D) CD1 :: 132.309(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 :: 7.958(D) HA :: 4.558(D) HB2 :: 3.167(D) HB3 :: 3.032(D) HD1 :: 7.271(D) HD2 :: 7.271(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.505(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 D 0.19 K 0.19 R 0.14 F 0.08 Y 0.05 N 0.02 HN Overlap>> 1.D11 1.F10 1.D11 1.F10 C Shift Assignments>> C :: 176.487(D) CA :: 55.165(D) CB :: 42.280(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 :: 8.193(D) HA :: 4.580(D) HB2 :: 2.667(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 :: 121.885(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.22 D 0.2 F 0.11 Y 0.08 R 0.07 N 0.02 C Shift Assignments>> C :: 177.039(D) CA :: 55.539(D) CB :: 41.856(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 :: 4.516(D) HB2 :: 2.687(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 :: 121.296(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.32 D 0.24 F 0.15 Y 0.15 L 0.09 I 0.01 C Shift Assignments>> C :: 176.256(D) CA :: 54.629(D) CB :: 39.216(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 :: 8.320(D) HA :: 4.628(D) HB2 :: 2.827(D) HD21 :: 7.434(D) HD22 :: 6.747(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 :: 118.912(D) ND2 :: 112.142(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.73 G 0.19 K 0.06 C Shift Assignments>> C :: 177.099(D) CA :: 57.776(D) CB :: 30.861(D) CG :: 27.690(D) CD :: 43.809(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.006(D) HA :: 4.242(D) HB2 :: 1.896(D) HB3 :: 1.818(D) HG2 :: 1.616(D) HD2 :: 3.207(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.924(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.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 C Shift Assignments>> C :: 177.602(D) CA :: 57.985(D) CB :: 33.277(D) CG :: 25.637(D) CD :: 29.566(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.114(D) HA :: 4.138(D) HB2 :: 1.852(D) HB3 :: 1.812(D) HG2 :: 1.424(D) HD2 :: 1.681(D) HE2 :: 3.010(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.442(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 HN Overlap>> 1.A30 1.A30 C Shift Assignments>> C :: 177.096(D) CA :: 57.117(D) CB :: 33.900(D) CG :: 25.682(D) CD :: 29.566(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.120(D) HA :: 4.309(D) HB2 :: 1.867(D) HB3 :: 1.803(D) HG2 :: 1.486(D) HD2 :: 1.672(D) HE2 :: 3.013(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.812(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 M 0.13 L 0.01 C Shift Assignments>> C :: 179.372(D) CA :: 53.520(D) CB :: 19.531(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.325(D) HA :: 4.413(D) HB1 :: 1.566(D) HB2 :: 1.566(D) HB3 :: 1.566(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.622(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.753(D) CA :: 66.247(D) CB :: 37.983(D) CG1 :: 29.243(D) CG2 :: 17.589(D) CD1 :: 14.029(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 :: 8.331(D) HA :: 3.187(D) HB :: 1.610(D) HG12 :: 1.342(D) HG13 :: 0.023(D) HG21 :: 0.531(D) HG22 :: 0.531(D) HG23 :: 0.531(D) HD11 :: 0.586(D) HD12 :: 0.586(D) HD13 :: 0.586(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.213(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.882(D) CA :: 62.547(D) CB :: 61.937(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.237(D) HA :: 3.954(D) HB2 :: 3.855(D) HB3 :: 3.679(D) HG :: 6.227(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.975(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 I 0.35 M 0.05 K 0.02 C Shift Assignments>> C :: 179.947(D) CA :: 59.660(D) CB :: 30.449(D) CG :: 37.335(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 :: 7.287(D) HA :: 4.218(D) HB2 :: 2.218(D) HB3 :: 2.139(D) HG2 :: 2.403(D) HG3 :: 2.256(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.757(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.326(D) CA :: 67.892(D) CB :: 67.993(D) CG2 :: 23.416(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 :: 8.466(D) HA :: 3.789(D) HB :: 4.376(D) HG21 :: 1.162(D) HG22 :: 1.162(D) HG23 :: 1.162(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.291(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.67 R 0.3 G 0.01 C Shift Assignments>> C :: 178.539(D) CA :: 58.955(D) CB :: 41.998(D) CG :: 27.624(D) CD1 :: 26.395(D) CD2 :: 22.866(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 :: 8.584(D) HA :: 3.919(D) HB2 :: 1.886(D) HB3 :: 1.318(D) HG :: 1.784(D) HD11 :: 0.594(D) HD12 :: 0.594(D) HD13 :: 0.594(D) HD21 :: 0.727(D) HD22 :: 0.727(D) HD23 :: 0.727(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.050(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.49 E 0.41 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.186(D) CA :: 60.992(D) CB :: 29.700(D) CG :: 36.365(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.167(D) HA :: 3.849(D) HB2 :: 2.222(D) HB3 :: 2.163(D) HG2 :: 2.305(D) HG3 :: 2.236(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 :: 119.549(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 177.285(D) CA :: 67.722(D) CB :: 69.434(D) CG2 :: 22.116(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 :: 7.998(D) HA :: 3.964(D) HB :: 4.299(D) HG21 :: 1.237(D) HG22 :: 1.237(D) HG23 :: 1.237(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.364(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.003(D) CA :: 67.545(D) CB :: 32.480(D) CG1 :: 24.387(D) CG2 :: 22.445(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 :: 8.500(D) HA :: 3.509(D) HB :: 2.182(D) HG11 :: 1.099(D) HG12 :: 1.099(D) HG13 :: 1.099(D) HG21 :: 0.909(D) HG22 :: 0.909(D) HG23 :: 0.909(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.571(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 177.328(D) CA :: 63.548(D) CB :: 39.300(D) CD1 :: 133.344(D) CE1 :: 118.843(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 :: 8.753(D) HA :: 3.763(D) HB2 :: 3.413(D) HB3 :: 2.934(D) HD1 :: 6.748(D) HD2 :: 6.748(D) HE1 :: 6.697(D) HE2 :: 6.697(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 :: 120.213(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.59 G 0.32 K 0.07 C Shift Assignments>> C :: 179.274(D) CA :: 59.812(D) CB :: 30.449(D) CG :: 28.595(D) CD :: 43.809(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.341(D) HA :: 4.231(D) HB2 :: 2.166(D) HB3 :: 2.095(D) HG2 :: 2.135(D) HG3 :: 1.984(D) HD2 :: 3.432(D) HD3 :: 3.326(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 :: 117.151(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.A30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.45 A 0.41 I 0.05 V 0.04 L 0.02 HN Overlap>> 1.K18 1.K18 1.D5 1.D5 C Shift Assignments>> C :: 179.604(D) CA :: 56.006(D) CB :: 19.278(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.179(D) HA :: 4.240(D) HB1 :: 1.496(D) HB2 :: 1.496(D) HB3 :: 1.496(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.727(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.8 L 0.08 G 0.07 K 0.03 C Shift Assignments>> C :: 179.025(D) CA :: 58.740(D) CB :: 42.940(D) CG :: 28.919(D) CD1 :: 26.977(D) CD2 :: 26.329(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.948(D) HA :: 3.903(D) HB2 :: 2.114(D) HB3 :: 1.034(D) HG :: 1.661(D) HD11 :: 0.956(D) HD12 :: 0.956(D) HD13 :: 0.956(D) HD21 :: 0.700(D) HD22 :: 0.700(D) HD23 :: 0.700(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 :: 116.115(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.59 I 0.3 M 0.07 K 0.02 HN Overlap>> 1.L81 1.L46 1.L81 1.L46 C Shift Assignments>> C :: 180.986(D) CA :: 60.043(D) CB :: 30.684(D) CG :: 37.012(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.548(D) HA :: 4.044(D) HB2 :: 2.228(D) HB3 :: 1.897(D) HG2 :: 2.284(D) HG3 :: 2.253(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.908(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.59 I 0.31 M 0.05 K 0.03 Q 0.01 C Shift Assignments>> C :: 178.439(D) CA :: 59.729(D) CB :: 30.355(D) CG :: 37.012(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.327(D) HA :: 4.128(D) HB2 :: 2.392(D) HB3 :: 2.221(D) HG2 :: 2.553(D) HG3 :: 2.405(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.190(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.59 R 0.38 G 0.01 C Shift Assignments>> C :: 176.579(D) CA :: 54.400(D) CB :: 32.806(D) CG :: 25.035(D) CD :: 27.624(D) CE :: 42.191(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 :: 7.228(D) HA :: 4.291(D) HB2 :: 2.089(D) HB3 :: 1.852(D) HG2 :: 1.229(D) HD2 :: 1.358(D) HD3 :: 1.186(D) HE2 :: 2.541(D) HE3 :: 2.309(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 :: 115.391(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 175.188(D) CA :: 46.370(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.712(D) HA2 :: 4.019(D) HA3 :: 3.785(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.626(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 175.489(D) CA :: 58.097(D) CB :: 40.572(D) CD1 :: 133.603(D) CE1 :: 118.843(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 :: 7.631(D) HA :: 4.458(D) HB2 :: 2.793(D) HB3 :: 2.468(D) HD1 :: 7.145(D) HD2 :: 7.145(D) HE1 :: 6.736(D) HE2 :: 6.736(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 :: 117.982(D) Ave N Shift Values>> N :: 120.52(4.2) 1.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.76 D 0.13 F 0.03 Y 0.03 L 0.02 C Shift Assignments>> C :: 175.347(D) CA :: 50.931(D) CB :: 38.630(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 :: 8.948(D) HA :: 5.092(D) HB2 :: 3.202(D) HB3 :: 2.883(D) HD21 :: 7.702(D) HD22 :: 6.985(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 :: 120.671(D) ND2 :: 114.164(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.91 S 0.08 C Shift Assignments>> C :: 179.369(D) CA :: 65.497(D) CB :: 34.422(D) CG :: 28.595(D) CD :: 51.902(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 :: 3.907(D) HB2 :: 1.947(D) HB3 :: 1.528(D) HG2 :: 1.266(D) HG3 :: 1.217(D) HD2 :: 4.430(D) HD3 :: 3.682(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.I39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.572(D) CA :: 63.931(D) CB :: 36.000(D) CG1 :: 28.919(D) CG2 :: 18.560(D) CD1 :: 11.439(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 :: 7.601(D) HA :: 3.663(D) HB :: 2.319(D) HG12 :: 1.748(D) HG13 :: 1.667(D) HG21 :: 1.009(D) HG22 :: 1.009(D) HG23 :: 1.009(D) HD11 :: 0.969(D) HD12 :: 0.969(D) HD13 :: 0.969(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 :: 113.904(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.33 F 0.28 N 0.09 D 0.09 I 0.07 L 0.05 E 0.04 M 0.01 C Shift Assignments>> C :: 179.017(D) CA :: 56.757(D) CB :: 38.630(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 :: 7.494(D) HA :: 4.353(D) HB2 :: 2.934(D) HB3 :: 2.845(D) HD21 :: 7.645(D) HD22 :: 6.953(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.383(D) ND2 :: 111.331(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.41 K 0.22 Q 0.19 I 0.11 M 0.02 R 0.01 HN Overlap>> 1.N62 1.N62 C Shift Assignments>> C :: 177.626(D) CA :: 58.664(D) CB :: 29.082(D) CG :: 35.393(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 :: 7.551(D) HA :: 4.268(D) HB2 :: 2.566(D) HB3 :: 2.039(D) HG2 :: 2.758(D) HG3 :: 2.315(D) HE21 :: 8.435(D) HE22 :: 7.436(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 :: 116.237(D) NE2 :: 112.355(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.I54 1.I54 C Shift Assignments>> C :: 177.807(D) CA :: 67.217(D) CB :: 38.792(D) CG1 :: 30.637(D) CG2 :: 17.266(D) CD1 :: 13.469(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 :: 8.146(D) HA :: 3.454(D) HB :: 1.836(D) HG12 :: 1.895(D) HG13 :: 0.589(D) HG21 :: 0.836(D) HG22 :: 0.836(D) HG23 :: 0.836(D) HD11 :: 0.833(D) HD12 :: 0.833(D) HD13 :: 0.833(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.408(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.301(D) CA :: 68.211(D) CB :: 31.800(D) CG1 :: 24.711(D) CG2 :: 22.121(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 :: 8.636(D) HA :: 3.296(D) HB :: 2.176(D) HG11 :: 0.908(D) HG12 :: 0.908(D) HG13 :: 0.908(D) HG21 :: 0.900(D) HG22 :: 0.900(D) HG23 :: 0.900(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.749(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 177.705(D) CA :: 46.924(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.765(D) HA2 :: 3.331(D) HA3 :: 2.837(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.716(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 177.259(D) CA :: 62.155(D) CB :: 39.262(D) CD1 :: 133.344(D) CE1 :: 117.289(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 :: 7.931(D) HA :: 3.906(D) HB2 :: 3.033(D) HD1 :: 6.898(D) HD2 :: 6.898(D) HE1 :: 6.445(D) HE2 :: 6.445(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 :: 123.504(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.72 R 0.24 G 0.01 HN Overlap>> 1.L81 1.L81 1.E32 1.E32 C Shift Assignments>> C :: 178.891(D) CA :: 58.993(D) CB :: 41.867(D) CG :: 27.300(D) CD1 :: 26.653(D) CD2 :: 22.769(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 :: 8.582(D) HA :: 3.383(D) HB2 :: 1.896(D) HB3 :: 1.250(D) HG :: 2.000(D) HD11 :: 0.707(D) HD12 :: 0.707(D) HD13 :: 0.707(D) HD21 :: 0.815(D) HD22 :: 0.815(D) HD23 :: 0.815(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.870(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.67 R 0.24 G 0.07 C Shift Assignments>> C :: 178.042(D) CA :: 57.385(D) CB :: 43.129(D) CG :: 26.977(D) CD1 :: 26.329(D) CD2 :: 23.740(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 :: 8.194(D) HA :: 3.916(D) HB2 :: 1.718(D) HB3 :: 1.345(D) HG :: 1.617(D) HD11 :: 0.666(D) HD12 :: 0.666(D) HD13 :: 0.666(D) HD21 :: 0.662(D) HD22 :: 0.662(D) HD23 :: 0.662(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 :: 115.227(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.59 S 0.4 C Shift Assignments>> C :: 176.570(D) CA :: 60.043(D) CB :: 66.839(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.453(D) HA :: 4.547(D) HB2 :: 3.984(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.236(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.91 L 0.07 C Shift Assignments>> C :: 173.089(D) CA :: 46.018(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.869(D) HA2 :: 3.970(D) HA3 :: 2.944(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.119(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.36 L 0.27 N 0.11 K 0.07 R 0.07 F 0.03 G 0.03 Y 0.02 C Shift Assignments>> C :: 176.996(D) CA :: 51.578(D) CB :: 42.191(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 :: 8.323(D) HA :: 5.059(D) HB2 :: 3.363(D) HB3 :: 2.589(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 :: 121.699(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.696(D) CA :: 64.560(D) CB :: 32.853(D) CG :: 27.624(D) CD :: 51.902(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 :: 4.336(D) HB2 :: 2.116(D) HB3 :: 1.911(D) HG2 :: 2.110(D) HG3 :: 2.031(D) HD2 :: 4.589(D) HD3 :: 4.088(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.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.6 M 0.36 I 0.01 C Shift Assignments>> C :: 179.252(D) CA :: 54.591(D) CB :: 18.712(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.455(D) HA :: 3.963(D) HB1 :: 1.253(D) HB2 :: 1.253(D) HB3 :: 1.253(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.096(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 175.378(D) CA :: 62.011(D) CB :: 40.928(D) CD1 :: 133.344(D) CE1 :: 119.102(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 :: 7.417(D) HA :: 3.970(D) HB2 :: 3.497(D) HB3 :: 2.713(D) HD1 :: 7.475(D) HD2 :: 7.475(D) HE1 :: 6.903(D) HE2 :: 6.903(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 114.019(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 I 0.04 HN Overlap>> 1.I42 1.I42 C Shift Assignments>> C :: 173.743(D) CA :: 54.815(D) CB :: 38.306(D) CG1 :: 26.329(D) CG2 :: 16.618(D) CD1 :: 9.173(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 :: 8.083(D) HA :: 4.543(D) HB :: 1.903(D) HG12 :: 1.280(D) HG13 :: 0.832(D) HG21 :: 0.779(D) HG22 :: 0.779(D) HG23 :: 0.779(D) HD11 :: 0.435(D) HD12 :: 0.435(D) HD13 :: 0.435(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.458(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 175.284(D) CA :: 63.314(D) CB :: 33.203(D) CG :: 26.977(D) CD :: 51.254(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 :: 4.510(D) HB2 :: 1.929(D) HG2 :: 1.667(D) HG3 :: 1.620(D) HD2 :: 3.501(D) HD3 :: 3.306(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.R56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.54 G 0.39 K 0.06 C Shift Assignments>> C :: 176.985(D) CA :: 57.565(D) CB :: 30.537(D) CG :: 28.919(D) CD :: 44.133(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.479(D) HA :: 4.218(D) HB2 :: 1.949(D) HB3 :: 1.750(D) HG2 :: 1.657(D) HG3 :: 1.572(D) HD2 :: 3.251(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 :: 117.843(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.Y57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 175.047(D) CA :: 58.944(D) CB :: 40.206(D) CD1 :: 133.862(D) CE1 :: 119.361(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 :: 7.142(D) HA :: 4.423(D) HB2 :: 3.276(D) HB3 :: 2.562(D) HD1 :: 7.139(D) HD2 :: 7.139(D) HE1 :: 6.965(D) HE2 :: 6.965(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 :: 120.829(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 Q 0.32 R 0.18 E 0.04 I 0.03 C Shift Assignments>> C :: 174.755(D) CA :: 57.681(D) CB :: 26.329(D) CG :: 34.098(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.582(D) HA :: 3.546(D) HB2 :: 2.086(D) HB3 :: 1.639(D) HG2 :: 1.530(D) HE21 :: 6.720(D) HE22 :: 6.575(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 :: 122.570(D) NE2 :: 110.392(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.22 D 0.2 F 0.11 Y 0.08 R 0.07 N 0.02 C Shift Assignments>> C :: 177.808(D) CA :: 55.585(D) CB :: 41.809(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 :: 8.333(D) HA :: 4.497(D) HB2 :: 3.053(D) HB3 :: 2.539(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 :: 113.443(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 I 0.21 A 0.09 V 0.01 C Shift Assignments>> C :: 178.223(D) CA :: 57.163(D) CB :: 18.005(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.690(D) HA :: 3.719(D) HB1 :: 1.412(D) HB2 :: 1.412(D) HB3 :: 1.412(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.016(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.19 R 0.17 V 0.14 H 0.14 Q 0.09 I 0.09 K 0.07 M 0.05 P 0.02 C Shift Assignments>> C :: 177.184(D) CA :: 59.995(D) CB :: 30.537(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.345(D) HA :: 3.470(D) HB2 :: 1.755(D) HG2 :: 0.833(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 :: 116.857(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.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 F 0.23 N 0.19 D 0.11 E 0.05 L 0.05 I 0.04 M 0.02 HN Overlap>> 1.Q41 1.Q41 C Shift Assignments>> C :: 178.536(D) CA :: 55.924(D) CB :: 38.415(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 :: 7.533(D) HA :: 4.372(D) HB2 :: 2.748(D) HB3 :: 2.629(D) HD21 :: 8.012(D) HD22 :: 6.837(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 :: 116.341(D) ND2 :: 114.405(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.75 R 0.19 G 0.04 C Shift Assignments>> C :: 180.408(D) CA :: 58.619(D) CB :: 42.658(D) CG :: 27.300(D) CD1 :: 25.682(D) CD2 :: 24.063(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 :: 8.490(D) HA :: 3.946(D) HB2 :: 1.811(D) HB3 :: 1.449(D) HG :: 1.826(D) HD11 :: 0.916(D) HD12 :: 0.916(D) HD13 :: 0.916(D) HD21 :: 0.907(D) HD22 :: 0.907(D) HD23 :: 0.907(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.683(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 176.642(D) CA :: 63.879(D) CB :: 38.600(D) CG1 :: 31.185(D) CG2 :: 16.942(D) CD1 :: 14.352(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 :: 7.965(D) HA :: 3.994(D) HB :: 1.607(D) HG12 :: 1.346(D) HG13 :: 1.230(D) HG21 :: 0.612(D) HG22 :: 0.612(D) HG23 :: 0.612(D) HD11 :: 0.655(D) HD12 :: 0.655(D) HD13 :: 0.655(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.268(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.66 G 0.3 K 0.03 C Shift Assignments>> C :: 176.778(D) CA :: 57.240(D) CB :: 30.590(D) CG :: 27.948(D) CD :: 44.133(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 :: 7.104(D) HA :: 4.383(D) HB2 :: 2.113(D) HB3 :: 1.867(D) HG2 :: 1.944(D) HG3 :: 1.785(D) HD2 :: 3.251(D) HD3 :: 3.167(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.765(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.R66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.67 G 0.3 K 0.01 C Shift Assignments>> C :: 175.369(D) CA :: 58.014(D) CB :: 30.213(D) CG :: 26.977(D) CD :: 44.133(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 :: 7.371(D) HA :: 4.059(D) HB2 :: 1.637(D) HB3 :: 1.576(D) HG2 :: 1.642(D) HG3 :: 1.590(D) HD2 :: 3.065(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.441(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.H67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.99 C Shift Assignments>> C :: 175.441(D) CA :: 53.701(D) CB :: 32.193(D) CD2 :: 125.835(D) CE1 :: 139.300(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.103(D) HA :: 4.853(D) HB2 :: 3.118(D) HB3 :: 2.733(D) HD2 :: 6.797(D) HE1 :: 7.612(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 :: 115.596(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.71 M 0.15 I 0.09 Q 0.01 K 0.01 C Shift Assignments>> C :: 179.176(D) CB :: 30.861(D) CG :: 36.688(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 :: 9.108(D) HA :: 4.557(D) HB2 :: 2.443(D) HB3 :: 1.944(D) HG2 :: 2.571(D) HG3 :: 2.405(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.112(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.88 R 0.1 C Shift Assignments>> C :: 178.521(D) CA :: 61.629(D) CB :: 31.062(D) CG :: 29.243(D) CD :: 44.387(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 :: 7.161(D) HA :: 3.834(D) HB2 :: 1.896(D) HB3 :: 1.753(D) HG2 :: 1.756(D) HG3 :: 1.427(D) HD2 :: 3.129(D) HD3 :: 2.766(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) 1.D70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.34 F 0.33 I 0.1 D 0.09 L 0.07 N 0.03 C Shift Assignments>> C :: 177.885(D) CA :: 57.445(D) CB :: 39.358(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.096(D) HA :: 3.953(D) HB2 :: 2.554(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 :: 115.766(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.63 I 0.24 M 0.07 K 0.03 Q 0.01 C Shift Assignments>> C :: 180.288(D) CA :: 59.345(D) CB :: 30.449(D) CG :: 37.012(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 :: 7.154(D) HA :: 4.126(D) HB2 :: 2.411(D) HB3 :: 2.221(D) HG2 :: 2.426(D) HG3 :: 2.340(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.210(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.663(D) CA :: 66.504(D) CB :: 38.250(D) CG1 :: 28.919(D) CG2 :: 18.237(D) CD1 :: 13.705(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 :: 7.730(D) HA :: 3.499(D) HB :: 1.891(D) HG12 :: 1.874(D) HG13 :: 0.659(D) HG21 :: 0.755(D) HG22 :: 0.755(D) HG23 :: 0.755(D) HD11 :: 0.964(D) HD12 :: 0.964(D) HD13 :: 0.964(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.643(D) Ave N Shift Values>> N :: 121.46(4.28) 1.M73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.92 A 0.07 C Shift Assignments>> C :: 179.600(D) CA :: 58.537(D) CB :: 33.513(D) CG :: 33.451(D) CE :: 19.531(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.436(D) HA :: 4.090(D) HB2 :: 2.054(D) HG2 :: 2.500(D) HG3 :: 2.390(D) HE1 :: 1.884(D) HE2 :: 1.884(D) HE3 :: 1.884(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.584(D) Ave N Shift Values>> N :: 120.09(3.57) 1.E74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 E 0.31 K 0.02 M 0.01 C Shift Assignments>> C :: 177.293(D) CA :: 61.242(D) CB :: 29.890(D) CG :: 37.012(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.795(D) HA :: 3.662(D) HB2 :: 2.269(D) HB3 :: 2.145(D) HG2 :: 2.318(D) HG3 :: 2.145(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.489(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.36 Q 0.35 E 0.15 I 0.05 M 0.03 R 0.03 C Shift Assignments>> C :: 178.837(D) CA :: 59.599(D) CB :: 29.243(D) CG :: 34.098(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 :: 7.550(D) HA :: 4.415(D) HB2 :: 2.171(D) HB3 :: 1.951(D) HG2 :: 2.245(D) HG3 :: 2.133(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.934(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 G 0.21 R 0.17 C Shift Assignments>> C :: 180.643(D) CA :: 59.222(D) CB :: 43.412(D) CG :: 28.272(D) CD1 :: 24.711(D) CD2 :: 24.063(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 :: 8.169(D) HA :: 3.915(D) HB2 :: 1.724(D) HB3 :: 1.270(D) HG :: 1.568(D) HD11 :: 0.354(D) HD12 :: 0.354(D) HD13 :: 0.354(D) HD21 :: 0.256(D) HD22 :: 0.256(D) HD23 :: 0.256(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 :: 117.710(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.427(D) CA :: 68.434(D) CB :: 68.734(D) CG2 :: 22.121(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 :: 8.182(D) HA :: 3.805(D) HB :: 4.046(D) HG21 :: 1.126(D) HG22 :: 1.126(D) HG23 :: 1.126(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.735(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.76 K 0.13 G 0.1 C Shift Assignments>> C :: 178.204(D) CA :: 61.826(D) CB :: 33.183(D) CG :: 27.300(D) CD :: 30.214(D) CE :: 42.514(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.898(D) HA :: 3.842(D) HB2 :: 2.010(D) HG2 :: 1.824(D) HG3 :: 1.428(D) HD2 :: 1.863(D) HD3 :: 1.800(D) HE2 :: 3.000(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.955(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 178.512(D) CA :: 63.212(D) CB :: 39.925(D) CD1 :: 134.380(D) CE1 :: 118.843(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 :: 8.427(D) HA :: 4.176(D) HB2 :: 3.689(D) HB3 :: 3.379(D) HD1 :: 7.580(D) HD2 :: 7.580(D) HE1 :: 6.705(D) HE2 :: 6.705(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 :: 118.386(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Y80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 180.500(D) CA :: 63.279(D) CB :: 39.925(D) CD1 :: 133.085(D) CE1 :: 117.807(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 :: 7.991(D) HA :: 3.987(D) HB2 :: 3.894(D) HB3 :: 2.971(D) HD1 :: 6.699(D) HD2 :: 6.699(D) HE1 :: 6.188(D) HE2 :: 6.188(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 :: 119.361(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 R 0.44 K 0.05 G 0.01 HN Overlap>> 1.L46 1.E32 1.L46 1.E32 C Shift Assignments>> C :: 179.008(D) CA :: 59.090(D) CB :: 41.543(D) CG :: 27.948(D) CD1 :: 27.624(D) CD2 :: 22.769(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 :: 8.548(D) HA :: 3.904(D) HB2 :: 1.833(D) HB3 :: 1.085(D) HG :: 1.996(D) HD11 :: 0.856(D) HD12 :: 0.856(D) HD13 :: 0.856(D) HD21 :: 0.781(D) HD22 :: 0.781(D) HD23 :: 0.781(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.908(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.56 M 0.4 I 0.02 C Shift Assignments>> C :: 181.031(D) CA :: 54.813(D) CB :: 18.712(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.690(D) HA :: 4.717(D) HB1 :: 1.428(D) HB2 :: 1.428(D) HB3 :: 1.428(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.333(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.18 F 0.17 Y 0.15 N 0.13 K 0.03 I 0.01 C Shift Assignments>> C :: 174.809(D) CA :: 55.272(D) CB :: 40.275(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 :: 7.279(D) HA :: 4.512(D) HB2 :: 2.838(D) HB3 :: 2.323(D) HD21 :: 6.949(D) HD22 :: 6.173(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 :: 113.565(D) ND2 :: 114.119(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.99 C Shift Assignments>> C :: 174.646(D) CA :: 57.792(D) CB :: 28.186(D) CD2 :: 121.174(D) CE1 :: 139.041(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.532(D) HA :: 4.465(D) HB2 :: 3.599(D) HB3 :: 2.470(D) HD2 :: 7.030(D) HE1 :: 7.632(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.863(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 174.284(D) CA :: 46.615(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.586(D) HA2 :: 4.118(D) HA3 :: 3.631(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.790(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.218(D) CA :: 60.353(D) CB :: 37.640(D) CG1 :: 28.272(D) CG2 :: 17.913(D) CD1 :: 12.734(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 :: 7.458(D) HA :: 3.969(D) HB :: 1.325(D) HG12 :: 1.055(D) HG13 :: 1.025(D) HG21 :: 0.138(D) HG22 :: 0.138(D) HG23 :: 0.138(D) HD11 :: 0.594(D) HD12 :: 0.594(D) HD13 :: 0.594(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 :: 121.652(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.19 N 0.17 F 0.11 Y 0.09 K 0.05 C Shift Assignments>> C :: 175.338(D) CA :: 54.301(D) CB :: 40.620(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 :: 8.253(D) HA :: 4.604(D) HB2 :: 2.706(D) HB3 :: 2.553(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 :: 127.023(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.364(D) CA :: 60.912(D) CB :: 39.197(D) CG1 :: 27.503(D) CG2 :: 18.171(D) CD1 :: 14.029(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 :: 7.831(D) HA :: 4.254(D) HB :: 1.904(D) HG12 :: 1.483(D) HG13 :: 1.220(D) HG21 :: 0.945(D) HG22 :: 0.945(D) HG23 :: 0.945(D) HD11 :: 0.870(D) HD12 :: 0.870(D) HD13 :: 0.870(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.104(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 C Shift Assignments>> CA :: 58.376(D) CB :: 34.098(D) CG :: 25.035(D) CD :: 29.566(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 :: 7.908(D) HA :: 4.230(D) HB2 :: 1.865(D) HB3 :: 1.779(D) HG2 :: 1.454(D) HD2 :: 1.709(D) HE2 :: 3.045(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 :: 131.647(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 87 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 87 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 89 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 375 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 590 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 88 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F3 CA = 58.376(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.0831e-01 1.F3 CB = 40.225(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.1047e-01 1.F3 HA = 4.728(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.6349e-01 1.F3 HB2 = 3.195(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.9817e-01 1.F3 HB3 = 3.045(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.7373e-01 1.T4 C = 174.241(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.6510e-01 1.T4 CA = 62.218(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.9938e-01 1.T4 CB = 68.084(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.1258e-01 1.T4 CG2 = 21.766(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.4571e-01 1.T4 HA = 4.359(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.3334e-01 1.D5 C = 176.573(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.2125e-01 1.D5 CA = 54.959(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.9458e-01 1.D5 CB = 41.903(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.2773e-01 1.D5 H = 8.166(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.0392e-01 1.D5 HA = 4.624(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1538e-01 1.D5 HB2 = 2.774(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.3547e-01 1.D5 HB3 = 2.671(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.6866e-01 1.D5 N = 122.703(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.9482e-01 1.E6 C = 177.039(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.3094e-01 1.E6 CA = 57.445(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.5231e-01 1.E6 CB = 30.779(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5481e-01 1.E6 CG = 37.022(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4345e-01 1.E6 H = 8.330(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.0000e+00 1.E6 HA = 4.316(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.7211e-01 1.E6 HB2 = 2.109(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.7170e-01 1.E6 HB3 = 1.974(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.4454e-01 1.E6 HG2 = 2.273(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8860e-01 1.E6 N = 121.507(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0993e-01 1.T7 C = 174.893(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.4104e-01 1.T7 CA = 63.131(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.2503e-01 1.T7 CB = 70.469(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.5028e-01 1.T7 CG2 = 22.277(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.1250e-01 1.T7 H = 8.142(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.7441e-01 1.T7 HA = 4.289(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.2165e-01 1.T7 HB = 4.170(D), Expected = 4.17, Std = 0.3300, ChiSquare = 1.0000e+00 1.T7 HG21 = 1.168(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.0311e-01 1.T7 HG22 = 1.168(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.0311e-01 1.T7 HG23 = 1.168(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.0311e-01 1.T7 N = 115.417(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.9950e-01 1.V8 C = 175.724(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.5635e-01 1.V8 CA = 62.707(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.3952e-01 1.V8 CB = 33.136(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.2057e-01 1.V8 CG1 = 21.344(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1451e-01 1.V8 CG2 = 21.717(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.6956e-01 1.V8 H = 7.896(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.5649e-01 1.V8 HA = 4.066(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.3071e-01 1.V8 HB = 1.952(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.3027e-01 1.V8 HG11 = 0.831(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9693e-01 1.V8 HG12 = 0.831(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9693e-01 1.V8 HG13 = 0.831(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9693e-01 1.V8 HG21 = 0.775(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V8 HG22 = 0.775(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V8 HG23 = 0.775(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V8 N = 122.882(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.0120e-01 1.R9 C = 176.000(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.3994e-01 1.R9 CA = 56.145(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.8673e-01 1.R9 CB = 31.835(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.3511e-01 1.R9 CG = 27.876(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.7889e-01 1.R9 CD = 43.809(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.6082e-01 1.R9 H = 8.012(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.0857e-01 1.R9 HA = 4.309(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.8439e-01 1.R9 HB2 = 1.701(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.4168e-01 1.R9 HB3 = 1.640(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.6823e-01 1.R9 HG2 = 1.509(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.2126e-01 1.R9 HG3 = 1.420(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.7903e-01 1.R9 HD2 = 3.118(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.9335e-01 1.R9 N = 124.175(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.5908e-01 1.F10 C = 175.407(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.9479e-01 1.F10 CA = 58.044(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.8882e-01 1.F10 CB = 40.125(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.4850e-01 1.F10 CD1 = 132.309(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.3671e-01 1.F10 H = 8.226(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.5236e-01 1.F10 HA = 4.615(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.7901e-01 1.F10 HB2 = 3.043(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.0748e-01 1.F10 HB3 = 2.859(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.5912e-01 1.F10 HD1 = 7.174(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.1307e-01 1.F10 HD2 = 7.174(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.1307e-01 1.F10 N = 121.954(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1899e-01 1.D11 C = 176.000(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.1920e-01 1.D11 CA = 54.553(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4619e-01 1.D11 CB = 41.889(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.3339e-01 1.D11 H = 8.148(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.8001e-01 1.D11 HA = 4.571(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.5265e-01 1.D11 HB2 = 2.564(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.4851e-01 1.D11 N = 121.918(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.4254e-01 1.F12 C = 175.947(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.9114e-01 1.F12 CA = 58.541(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.5764e-01 1.F12 CB = 40.094(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.6031e-01 1.F12 CD1 = 132.309(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.3671e-01 1.F12 H = 7.958(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.7662e-01 1.F12 HA = 4.558(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.9948e-01 1.F12 HB2 = 3.167(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.5174e-01 1.F12 HB3 = 3.032(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.9872e-01 1.F12 HD1 = 7.271(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.9610e-01 1.F12 HD2 = 7.271(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.9610e-01 1.F12 N = 120.505(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.8950e-01 1.D13 C = 176.487(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.6035e-01 1.D13 CA = 55.165(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.1499e-01 1.D13 CB = 42.280(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.8748e-01 1.D13 H = 8.193(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4013e-01 1.D13 HA = 4.580(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.7507e-01 1.D13 HB2 = 2.667(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.3847e-01 1.D13 N = 121.885(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.4901e-01 1.D14 C = 177.039(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.1500e-01 1.D14 CA = 55.539(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.7578e-01 1.D14 CB = 41.856(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.4686e-01 1.D14 H = 8.124(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4845e-01 1.D14 HA = 4.516(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.1712e-01 1.D14 HB2 = 2.687(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.9900e-01 1.D14 N = 121.296(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.6709e-01 1.N15 C = 176.256(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.8174e-01 1.N15 CA = 54.629(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.6242e-01 1.N15 CB = 39.216(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.5562e-01 1.N15 H = 8.320(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7467e-01 1.N15 HA = 4.628(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.0712e-01 1.N15 HB2 = 2.827(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.5627e-01 1.N15 HD21 = 7.434(D), Expected = 7.35, Std = 0.4800, ChiSquare = 8.6108e-01 1.N15 HD22 = 6.747(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.2253e-01 1.N15 N = 118.912(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9644e-01 1.N15 ND2 = 112.142(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.8513e-01 1.R16 C = 177.099(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.3430e-01 1.R16 CA = 57.776(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.6320e-01 1.R16 CB = 30.861(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.2989e-01 1.R16 CG = 27.690(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.8916e-01 1.R16 CD = 43.809(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.6082e-01 1.R16 H = 8.006(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.0127e-01 1.R16 HA = 4.242(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.9966e-01 1.R16 HB2 = 1.896(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.9462e-01 1.R16 HB3 = 1.818(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.3590e-01 1.R16 HG2 = 1.616(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.6472e-01 1.R16 HD2 = 3.207(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.1698e-01 1.R16 N = 120.924(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.7312e-01 1.K17 C = 177.602(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.3052e-01 1.K17 CA = 57.985(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.3803e-01 1.K17 CB = 33.277(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.8440e-01 1.K17 CG = 25.637(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.0857e-01 1.K17 CD = 29.566(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7472e-01 1.K17 H = 8.114(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.9920e-01 1.K17 HA = 4.138(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.6418e-01 1.K17 HB2 = 1.852(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.7335e-01 1.K17 HB3 = 1.812(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.8973e-01 1.K17 HG2 = 1.424(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.3547e-01 1.K17 HD2 = 1.681(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.4690e-01 1.K17 HE2 = 3.010(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.3572e-01 1.K17 N = 121.442(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.1719e-01 1.K18 C = 177.096(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.1965e-01 1.K18 CA = 57.117(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.3949e-01 1.K18 CB = 33.900(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.3289e-01 1.K18 CG = 25.682(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.8337e-01 1.K18 CD = 29.566(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7472e-01 1.K18 H = 8.120(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.0712e-01 1.K18 HA = 4.309(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2937e-01 1.K18 HB2 = 1.867(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.2784e-01 1.K18 HB3 = 1.803(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.1550e-01 1.K18 HG2 = 1.486(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.5549e-01 1.K18 HD2 = 1.672(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7808e-01 1.K18 HE2 = 3.013(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.2451e-01 1.K18 N = 122.812(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4023e-01 1.A19 C = 179.372(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.4356e-01 1.A19 CA = 53.520(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.4781e-01 1.A19 CB = 19.531(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.7587e-01 1.A19 H = 8.325(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.3497e-01 1.A19 HA = 4.413(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.2804e-01 1.A19 HB1 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A19 HB2 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A19 HB3 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A19 N = 123.622(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.1183e-01 1.I20 C = 177.753(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2161e-01 1.I20 CA = 66.247(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.3590e-02 1.I20 CB = 37.983(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.4874e-01 1.I20 CG1 = 29.243(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.6151e-01 1.I20 CG2 = 17.589(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.6540e-01 1.I20 CD1 = 14.029(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1983e-01 1.I20 H = 8.331(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4021e-01 1.I20 HA = 3.187(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.6193e-02 1.I20 HB = 1.610(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.5774e-01 1.I20 HG12 = 1.342(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.7682e-01 1.I20 HG13 = 0.023(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.4225e-03 1.I20 HG21 = 0.531(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I20 HG22 = 0.531(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I20 HG23 = 0.531(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I20 HD11 = 0.586(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4583e-01 1.I20 HD12 = 0.586(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4583e-01 1.I20 HD13 = 0.586(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4583e-01 1.I20 N = 122.213(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.6035e-01 1.S21 C = 176.882(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.8847e-01 1.S21 CA = 62.547(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.4488e-02 1.S21 CB = 61.937(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.0811e-01 1.S21 H = 8.237(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4190e-01 1.S21 HA = 3.954(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.8851e-01 1.S21 HB2 = 3.855(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.2034e-01 1.S21 HB3 = 3.679(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.2652e-01 1.S21 HG = 6.227(D), Expected = 5.36, Std = 1.0300, ChiSquare = 3.9993e-01 1.S21 N = 114.975(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.1083e-01 1.E22 C = 179.947(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.1458e-01 1.E22 CA = 59.660(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6288e-01 1.E22 CB = 30.449(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9854e-01 1.E22 CG = 37.335(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.0329e-01 1.E22 H = 7.287(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.7095e-02 1.E22 HA = 4.218(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.3779e-01 1.E22 HB2 = 2.218(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.4575e-01 1.E22 HB3 = 2.139(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.1710e-01 1.E22 HG2 = 2.403(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.2652e-01 1.E22 HG3 = 2.256(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.7824e-01 1.E22 N = 122.757(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.4870e-01 1.T23 C = 176.326(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.1021e-01 1.T23 CA = 67.892(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.8527e-02 1.T23 CB = 67.993(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.8658e-01 1.T23 CG2 = 23.416(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.2747e-02 1.T23 H = 8.466(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.1547e-01 1.T23 HA = 3.789(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.6214e-01 1.T23 HB = 4.376(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.3247e-01 1.T23 HG21 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T23 HG22 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T23 HG23 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T23 N = 119.291(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.1510e-01 1.L24 C = 178.539(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3402e-01 1.L24 CA = 58.955(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.1741e-01 1.L24 CB = 41.998(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6819e-01 1.L24 CG = 27.624(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.4292e-01 1.L24 CD1 = 26.395(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.9213e-01 1.L24 CD2 = 22.866(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.8613e-01 1.L24 H = 8.584(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.8602e-01 1.L24 HA = 3.919(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.9355e-01 1.L24 HB2 = 1.886(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.1693e-01 1.L24 HB3 = 1.318(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.7472e-01 1.L24 HG = 1.784(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.0637e-01 1.L24 HD11 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L24 HD12 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L24 HD13 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L24 HD21 = 0.727(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.9175e-01 1.L24 HD22 = 0.727(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.9175e-01 1.L24 HD23 = 0.727(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.9175e-01 1.L24 N = 119.050(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7121e-01 1.E25 C = 178.186(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9976e-01 1.E25 CA = 60.992(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.8929e-02 1.E25 CB = 29.700(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.5697e-01 1.E25 CG = 36.365(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.3032e-01 1.E25 H = 8.167(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.8234e-01 1.E25 HA = 3.849(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.2805e-01 1.E25 HB2 = 2.222(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.3610e-01 1.E25 HB3 = 2.163(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.5195e-01 1.E25 HG2 = 2.305(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.6763e-01 1.E25 HG3 = 2.236(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.4926e-01 1.E25 N = 119.549(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.4736e-01 1.T26 C = 177.285(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.1884e-01 1.T26 CA = 67.722(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.3643e-02 1.T26 CB = 69.434(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.5590e-01 1.T26 CG2 = 22.116(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.1011e-01 1.T26 H = 7.998(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.9630e-01 1.T26 HA = 3.964(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.0145e-01 1.T26 HB = 4.299(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.9586e-01 1.T26 HG21 = 1.237(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7322e-01 1.T26 HG22 = 1.237(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7322e-01 1.T26 HG23 = 1.237(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7322e-01 1.T26 N = 116.364(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4247e-01 1.V27 C = 177.003(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.6668e-01 1.V27 CA = 67.545(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.7148e-02 1.V27 CB = 32.480(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.8893e-01 1.V27 CG1 = 24.387(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.3159e-02 1.V27 CG2 = 22.445(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.4748e-01 1.V27 H = 8.500(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.5395e-01 1.V27 HA = 3.509(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.4034e-01 1.V27 HB = 2.182(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.2788e-01 1.V27 HG11 = 1.099(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0085e-01 1.V27 HG12 = 1.099(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0085e-01 1.V27 HG13 = 1.099(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.0085e-01 1.V27 HG21 = 0.909(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9706e-01 1.V27 HG22 = 0.909(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9706e-01 1.V27 HG23 = 0.909(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9706e-01 1.V27 N = 121.571(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.2437e-01 1.Y28 C = 177.328(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.3262e-01 1.Y28 CA = 63.548(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.0884e-02 1.Y28 CB = 39.300(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.9261e-01 1.Y28 CD1 = 133.344(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.2371e-01 1.Y28 CE1 = 118.843(D), Expected = 117.93, Std = 1.1900, ChiSquare = 4.4295e-01 1.Y28 H = 8.753(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.5308e-01 1.Y28 HA = 3.763(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.2157e-01 1.Y28 HB2 = 3.413(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.7400e-01 1.Y28 HB3 = 2.934(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.0954e-01 1.Y28 HD1 = 6.748(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y28 HD2 = 6.748(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.4407e-01 1.Y28 HE1 = 6.697(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.8959e-01 1.Y28 HE2 = 6.697(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.5493e-01 1.Y28 N = 120.213(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.4173e-01 1.R29 C = 179.274(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.5829e-01 1.R29 CA = 59.812(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.8788e-01 1.R29 CB = 30.449(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9091e-01 1.R29 CG = 28.595(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.4843e-01 1.R29 CD = 43.809(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.6082e-01 1.R29 H = 8.341(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.6849e-01 1.R29 HA = 4.231(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8076e-01 1.R29 HB2 = 2.166(D), Expected = 1.79, Std = 0.2700, ChiSquare = 1.6374e-01 1.R29 HB3 = 2.095(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.3153e-01 1.R29 HG2 = 2.135(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.6386e-02 1.R29 HG3 = 1.984(D), Expected = 1.54, Std = 0.2900, ChiSquare = 1.2576e-01 1.R29 HD2 = 3.432(D), Expected = 3.12, Std = 0.2400, ChiSquare = 1.9360e-01 1.R29 HD3 = 3.326(D), Expected = 3.10, Std = 0.2600, ChiSquare = 3.8472e-01 1.R29 N = 117.151(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.2140e-01 1.A30 C = 179.604(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.8151e-01 1.A30 CA = 56.006(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.4776e-01 1.A30 CB = 19.278(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.8357e-01 1.A30 H = 8.179(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.7208e-01 1.A30 HA = 4.240(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.6375e-01 1.A30 HB1 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A30 HB2 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A30 HB3 = 1.496(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7443e-01 1.A30 N = 122.727(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8701e-01 1.L31 C = 179.025(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0405e-01 1.L31 CA = 58.740(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.4298e-01 1.L31 CB = 42.940(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3754e-01 1.L31 CG = 28.919(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.1830e-02 1.L31 CD1 = 26.977(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.5575e-01 1.L31 CD2 = 26.329(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.8005e-01 1.L31 H = 7.948(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.6440e-01 1.L31 HA = 3.903(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.7495e-01 1.L31 HB2 = 2.114(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.3825e-01 1.L31 HB3 = 1.034(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.7702e-01 1.L31 HG = 1.661(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.4726e-01 1.L31 HD11 = 0.956(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6190e-01 1.L31 HD12 = 0.956(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6190e-01 1.L31 HD13 = 0.956(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6190e-01 1.L31 HD21 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L31 HD22 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L31 HD23 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L31 N = 116.115(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.4073e-01 1.E32 C = 180.986(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.4792e-02 1.E32 CA = 60.043(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9262e-01 1.E32 CB = 30.684(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9516e-01 1.E32 CG = 37.012(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4846e-01 1.E32 H = 8.548(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.1176e-01 1.E32 HA = 4.044(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.1536e-01 1.E32 HB2 = 2.228(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.2194e-01 1.E32 HB3 = 1.897(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.8596e-01 1.E32 HG2 = 2.284(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.4685e-01 1.E32 HG3 = 2.253(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.8912e-01 1.E32 N = 120.908(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.4547e-01 1.E33 C = 178.439(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.2104e-01 1.E33 CA = 59.729(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4906e-01 1.E33 CB = 30.355(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4103e-01 1.E33 CG = 37.012(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4846e-01 1.E33 H = 8.327(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.9594e-01 1.E33 HA = 4.128(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6604e-01 1.E33 HB2 = 2.392(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.6490e-02 1.E33 HB3 = 2.221(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1521e-01 1.E33 HG2 = 2.553(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.7778e-01 1.E33 HG3 = 2.405(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.8109e-01 1.E33 N = 120.190(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.9030e-01 1.K34 C = 176.579(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7567e-01 1.K34 CA = 54.400(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4642e-01 1.K34 CB = 32.806(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9283e-01 1.K34 CG = 25.035(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.9790e-01 1.K34 CD = 27.624(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.1607e-01 1.K34 CE = 42.191(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.1356e-01 1.K34 H = 7.228(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.0886e-01 1.K34 HA = 4.291(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6193e-01 1.K34 HB2 = 2.089(D), Expected = 1.78, Std = 0.2500, ChiSquare = 2.1646e-01 1.K34 HB3 = 1.852(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.7828e-01 1.K34 HG2 = 1.229(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.8761e-01 1.K34 HD2 = 1.358(D), Expected = 1.61, Std = 0.2200, ChiSquare = 2.5202e-01 1.K34 HD3 = 1.186(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.9861e-02 1.K34 HE2 = 2.541(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.6072e-02 1.K34 HE3 = 2.309(D), Expected = 2.91, Std = 0.2000, ChiSquare = 2.6558e-03 1.K34 N = 115.391(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.3334e-01 1.G35 C = 175.188(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8326e-01 1.G35 CA = 46.370(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.4654e-01 1.G35 H = 7.712(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.4172e-01 1.G35 HA2 = 4.019(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.9464e-01 1.G35 HA3 = 3.785(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.5594e-01 1.G35 N = 106.626(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.3154e-01 1.Y36 C = 175.489(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.6433e-01 1.Y36 CA = 58.097(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.8951e-01 1.Y36 CB = 40.572(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.6216e-01 1.Y36 CD1 = 133.603(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.7649e-01 1.Y36 CE1 = 118.843(D), Expected = 117.93, Std = 1.1900, ChiSquare = 4.4295e-01 1.Y36 H = 7.631(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.4525e-01 1.Y36 HA = 4.458(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.5873e-01 1.Y36 HB2 = 2.793(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.5184e-01 1.Y36 HB3 = 2.468(D), Expected = 2.84, Std = 0.3900, ChiSquare = 3.4016e-01 1.Y36 HD1 = 7.145(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.7358e-01 1.Y36 HD2 = 7.145(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.7358e-01 1.Y36 HE1 = 6.736(D), Expected = 6.70, Std = 0.2300, ChiSquare = 8.7562e-01 1.Y36 HE2 = 6.736(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.1000e-01 1.Y36 N = 117.982(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.4565e-01 1.N37 C = 175.347(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.6569e-01 1.N37 CA = 50.931(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.6521e-01 1.N37 CB = 38.630(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7168e-01 1.N37 H = 8.948(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.3451e-01 1.N37 HA = 5.092(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.4111e-01 1.N37 HB2 = 3.202(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.0604e-01 1.N37 HB3 = 2.883(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.8693e-01 1.N37 HD21 = 7.702(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.6336e-01 1.N37 HD22 = 6.985(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.5175e-01 1.N37 N = 120.671(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.6573e-01 1.N37 ND2 = 114.164(D), Expected = 112.75, Std = 2.2300, ChiSquare = 5.2603e-01 1.P38 C = 179.369(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.2841e-02 1.P38 CA = 65.497(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.5397e-01 1.P38 CB = 34.422(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.9283e-02 1.P38 CG = 28.595(D), Expected = 27.17, Std = 1.0900, ChiSquare = 1.9110e-01 1.P38 CD = 51.902(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.1005e-01 1.P38 HA = 3.907(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.3519e-01 1.P38 HB2 = 1.947(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.0395e-01 1.P38 HB3 = 1.528(D), Expected = 2.00, Std = 0.3600, ChiSquare = 1.8982e-01 1.P38 HG2 = 1.266(D), Expected = 1.93, Std = 0.3100, ChiSquare = 3.2199e-02 1.P38 HG3 = 1.217(D), Expected = 1.90, Std = 0.3300, ChiSquare = 3.8481e-02 1.P38 HD2 = 4.430(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.5842e-02 1.P38 HD3 = 3.682(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.5353e-01 1.I39 C = 177.572(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.6979e-01 1.I39 CA = 63.931(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.8647e-01 1.I39 CB = 36.000(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.9292e-01 1.I39 CG1 = 28.919(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.7175e-01 1.I39 CG2 = 18.560(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.4884e-01 1.I39 CD1 = 11.439(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.3318e-01 1.I39 H = 7.601(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.1802e-01 1.I39 HA = 3.663(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.5590e-01 1.I39 HB = 2.319(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.3081e-02 1.I39 HG12 = 1.748(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.4200e-01 1.I39 HG13 = 1.667(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.4466e-01 1.I39 HG21 = 1.009(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I39 HG22 = 1.009(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I39 HG23 = 1.009(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7606e-01 1.I39 HD11 = 0.969(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.1898e-01 1.I39 HD12 = 0.969(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.1898e-01 1.I39 HD13 = 0.969(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.1898e-01 1.I39 N = 113.904(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.7493e-02 1.N40 C = 179.017(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.6323e-02 1.N40 CA = 56.757(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.7050e-02 1.N40 CB = 38.630(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7168e-01 1.N40 H = 7.494(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.7932e-01 1.N40 HA = 4.353(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.7856e-01 1.N40 HB2 = 2.934(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.8916e-01 1.N40 HB3 = 2.845(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.7344e-01 1.N40 HD21 = 7.645(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.3883e-01 1.N40 HD22 = 6.953(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.0273e-01 1.N40 N = 117.383(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.0107e-01 1.N40 ND2 = 111.331(D), Expected = 112.75, Std = 2.2300, ChiSquare = 5.2457e-01 1.Q41 C = 177.626(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.9976e-01 1.Q41 CA = 58.664(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.2782e-01 1.Q41 CB = 29.082(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.5268e-01 1.Q41 CG = 35.393(D), Expected = 33.76, Std = 1.1100, ChiSquare = 1.4124e-01 1.Q41 H = 7.551(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.5684e-01 1.Q41 HA = 4.268(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9637e-01 1.Q41 HB2 = 2.566(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.9018e-02 1.Q41 HB3 = 2.039(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.4590e-01 1.Q41 HG2 = 2.758(D), Expected = 2.32, Std = 0.2700, ChiSquare = 1.0476e-01 1.Q41 HG3 = 2.315(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.3130e-01 1.Q41 HE21 = 8.435(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.9178e-03 1.Q41 HE22 = 7.436(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.4443e-01 1.Q41 N = 116.237(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.1024e-01 1.Q41 NE2 = 112.355(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.7796e-01 1.I42 C = 177.807(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0807e-01 1.I42 CA = 67.217(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.6424e-02 1.I42 CB = 38.792(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.3608e-01 1.I42 CG1 = 30.637(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.1463e-02 1.I42 CG2 = 17.266(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.4608e-01 1.I42 CD1 = 13.469(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.8137e-01 1.I42 H = 8.146(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.4378e-01 1.I42 HA = 3.454(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.9483e-01 1.I42 HB = 1.836(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.4688e-01 1.I42 HG12 = 1.895(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.2417e-01 1.I42 HG13 = 0.589(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.4269e-01 1.I42 HG21 = 0.836(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0689e-01 1.I42 HG22 = 0.836(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0689e-01 1.I42 HG23 = 0.836(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0689e-01 1.I42 HD11 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.I42 HD12 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.I42 HD13 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.I42 N = 119.408(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3163e-01 1.V43 C = 177.301(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7630e-01 1.V43 CA = 68.211(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.5463e-02 1.V43 CB = 31.800(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.0337e-01 1.V43 CG1 = 24.711(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.7866e-02 1.V43 CG2 = 22.121(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.8100e-01 1.V43 H = 8.636(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0556e-01 1.V43 HA = 3.296(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.2322e-01 1.V43 HB = 2.176(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.4021e-01 1.V43 HG11 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V43 HG12 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V43 HG13 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V43 HG21 = 0.900(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V43 HG22 = 0.900(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V43 HG23 = 0.900(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V43 N = 119.749(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5931e-01 1.G44 C = 177.705(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.1361e-02 1.G44 CA = 46.924(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4014e-01 1.G44 H = 7.765(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.8472e-01 1.G44 HA2 = 3.331(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.4163e-02 1.G44 HA3 = 2.837(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.0663e-03 1.G44 N = 105.716(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0692e-01 1.Y45 C = 177.259(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.5022e-01 1.Y45 CA = 62.155(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.0881e-01 1.Y45 CB = 39.262(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.7858e-01 1.Y45 CD1 = 133.344(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.2371e-01 1.Y45 CE1 = 117.289(D), Expected = 117.93, Std = 1.1900, ChiSquare = 5.9012e-01 1.Y45 H = 7.931(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.9412e-01 1.Y45 HA = 3.906(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.9606e-01 1.Y45 HB2 = 3.033(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.3956e-01 1.Y45 HD1 = 6.898(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.1505e-01 1.Y45 HD2 = 6.898(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.1505e-01 1.Y45 HE1 = 6.445(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.6756e-01 1.Y45 HE2 = 6.445(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.4925e-01 1.Y45 N = 123.504(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.7741e-01 1.L46 C = 178.891(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3700e-01 1.L46 CA = 58.993(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.1329e-01 1.L46 CB = 41.867(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1371e-01 1.L46 CG = 27.300(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.3641e-01 1.L46 CD1 = 26.653(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.2409e-01 1.L46 CD2 = 22.769(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.5113e-01 1.L46 H = 8.582(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.8814e-01 1.L46 HA = 3.383(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.6194e-02 1.L46 HB2 = 1.896(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.0025e-01 1.L46 HB3 = 1.250(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.5325e-01 1.L46 HG = 2.000(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.3758e-01 1.L46 HD11 = 0.707(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L46 HD12 = 0.707(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L46 HD13 = 0.707(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L46 HD21 = 0.815(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6944e-01 1.L46 HD22 = 0.815(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6944e-01 1.L46 HD23 = 0.815(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6944e-01 1.L46 N = 120.870(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9961e-01 1.L47 C = 178.042(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.9520e-01 1.L47 CA = 57.385(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0731e-01 1.L47 CB = 43.129(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6310e-01 1.L47 CG = 26.977(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.5787e-01 1.L47 CD1 = 26.329(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.1156e-01 1.L47 CD2 = 23.740(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.5531e-01 1.L47 H = 8.194(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.5583e-01 1.L47 HA = 3.916(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.9002e-01 1.L47 HB2 = 1.718(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.5075e-01 1.L47 HB3 = 1.345(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.2689e-01 1.L47 HG = 1.617(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.4575e-01 1.L47 HD11 = 0.666(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.6418e-01 1.L47 HD12 = 0.666(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.6418e-01 1.L47 HD13 = 0.666(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.6418e-01 1.L47 HD21 = 0.662(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1461e-01 1.L47 HD22 = 0.662(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1461e-01 1.L47 HD23 = 0.662(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1461e-01 1.L47 N = 115.227(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.8986e-02 1.S48 C = 176.570(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.5691e-01 1.S48 CA = 60.043(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2274e-01 1.S48 CB = 66.839(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.0036e-02 1.S48 H = 7.453(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6101e-01 1.S48 HA = 4.547(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.6698e-01 1.S48 HB2 = 3.984(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.7741e-01 1.S48 N = 111.236(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.5187e-01 1.G49 C = 173.089(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.7783e-01 1.G49 CA = 46.018(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.1813e-01 1.G49 H = 8.869(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0697e-01 1.G49 HA2 = 3.970(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.0000e+00 1.G49 HA3 = 2.944(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.7723e-03 1.G49 N = 114.119(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.5030e-01 1.D50 C = 176.996(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.3343e-01 1.D50 CA = 51.578(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.2527e-01 1.D50 CB = 42.191(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.1837e-01 1.D50 H = 8.323(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8212e-01 1.D50 HA = 5.059(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.4275e-01 1.D50 HB2 = 3.363(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.3396e-02 1.D50 HB3 = 2.589(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.9983e-01 1.D50 N = 121.699(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8581e-01 1.P51 C = 176.696(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.7147e-01 1.P51 CA = 64.560(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.1839e-01 1.P51 CB = 32.853(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.9533e-01 1.P51 CG = 27.624(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.7703e-01 1.P51 CD = 51.902(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.1005e-01 1.P51 HA = 4.336(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.4622e-01 1.P51 HB2 = 2.116(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.1808e-01 1.P51 HB3 = 1.911(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.0474e-01 1.P51 HG2 = 2.110(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.6148e-01 1.P51 HG3 = 2.031(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9139e-01 1.P51 HD2 = 4.589(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.2996e-03 1.P51 HD3 = 4.088(D), Expected = 3.61, Std = 0.3900, ChiSquare = 2.2033e-01 1.A52 C = 179.252(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.7779e-01 1.A52 CA = 54.591(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6366e-01 1.A52 CB = 18.712(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7064e-01 1.A52 H = 8.455(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7084e-01 1.A52 HA = 3.963(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.9968e-01 1.A52 HB1 = 1.253(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0909e-01 1.A52 HB2 = 1.253(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0909e-01 1.A52 HB3 = 1.253(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0909e-01 1.A52 N = 120.096(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.7599e-01 1.Y53 C = 175.378(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.9118e-01 1.Y53 CA = 62.011(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.2205e-01 1.Y53 CB = 40.928(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.5661e-01 1.Y53 CD1 = 133.344(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.2371e-01 1.Y53 CE1 = 119.102(D), Expected = 117.93, Std = 1.1900, ChiSquare = 3.2469e-01 1.Y53 H = 7.417(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.1609e-01 1.Y53 HA = 3.970(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.3857e-01 1.Y53 HB2 = 3.497(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.1263e-01 1.Y53 HB3 = 2.713(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.4470e-01 1.Y53 HD1 = 7.475(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.9268e-02 1.Y53 HD2 = 7.475(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.9268e-02 1.Y53 HE1 = 6.903(D), Expected = 6.70, Std = 0.2300, ChiSquare = 3.7745e-01 1.Y53 HE2 = 6.903(D), Expected = 6.71, Std = 0.2300, ChiSquare = 4.0140e-01 1.Y53 N = 114.019(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.2166e-01 1.I54 C = 173.743(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.7247e-01 1.I54 CA = 54.815(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1230e-02 1.I54 CB = 38.306(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.7257e-01 1.I54 CG1 = 26.329(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.1106e-01 1.I54 CG2 = 16.618(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.0248e-01 1.I54 CD1 = 9.173(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.0800e-02 1.I54 H = 8.083(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.7204e-01 1.I54 HA = 4.543(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.1685e-01 1.I54 HB = 1.903(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.7146e-01 1.I54 HG12 = 1.280(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.0000e+00 1.I54 HG13 = 0.832(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.8257e-01 1.I54 HG21 = 0.779(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7341e-01 1.I54 HG22 = 0.779(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7341e-01 1.I54 HG23 = 0.779(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7341e-01 1.I54 HD11 = 0.435(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.9821e-01 1.I54 HD12 = 0.435(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.9821e-01 1.I54 HD13 = 0.435(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.9821e-01 1.I54 N = 119.458(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3996e-01 1.P55 C = 175.284(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.3162e-01 1.P55 CA = 63.314(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.9160e-01 1.P55 CB = 33.203(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.5154e-01 1.P55 CG = 26.977(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.5946e-01 1.P55 CD = 51.254(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4546e-01 1.P55 HA = 4.510(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.3888e-01 1.P55 HB2 = 1.929(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.6616e-01 1.P55 HG2 = 1.667(D), Expected = 1.93, Std = 0.3100, ChiSquare = 3.9622e-01 1.P55 HG3 = 1.620(D), Expected = 1.90, Std = 0.3300, ChiSquare = 3.9617e-01 1.P55 HD2 = 3.501(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.7032e-01 1.P55 HD3 = 3.306(D), Expected = 3.61, Std = 0.3900, ChiSquare = 4.3569e-01 1.R56 C = 176.985(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.7698e-01 1.R56 CA = 57.565(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3073e-01 1.R56 CB = 30.537(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.2903e-01 1.R56 CG = 28.919(D), Expected = 27.21, Std = 1.2000, ChiSquare = 1.5440e-01 1.R56 CD = 44.133(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.6886e-01 1.R56 H = 8.479(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.9520e-01 1.R56 HA = 4.218(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.5852e-01 1.R56 HB2 = 1.949(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.5594e-01 1.R56 HB3 = 1.750(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.7151e-01 1.R56 HG2 = 1.657(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.4728e-01 1.R56 HG3 = 1.572(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.1214e-01 1.R56 HD2 = 3.251(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.8518e-01 1.R56 N = 117.843(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.2167e-01 1.Y57 C = 175.047(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.5920e-01 1.Y57 CA = 58.944(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.4571e-01 1.Y57 CB = 40.206(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.8167e-01 1.Y57 CD1 = 133.862(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.5065e-01 1.Y57 CE1 = 119.361(D), Expected = 117.93, Std = 1.1900, ChiSquare = 2.2916e-01 1.Y57 H = 7.142(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.0659e-01 1.Y57 HA = 4.423(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.1165e-01 1.Y57 HB2 = 3.276(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.2257e-01 1.Y57 HB3 = 2.562(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.7596e-01 1.Y57 HD1 = 7.139(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.8601e-01 1.Y57 HD2 = 7.139(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.8601e-01 1.Y57 HE1 = 6.965(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.4925e-01 1.Y57 HE2 = 6.965(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.6756e-01 1.Y57 N = 120.829(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.4135e-01 1.Q58 C = 174.755(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.2520e-01 1.Q58 CA = 57.681(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.0365e-01 1.Q58 CB = 26.329(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.1596e-01 1.Q58 CG = 34.098(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.6074e-01 1.Q58 H = 8.582(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.3951e-01 1.Q58 HA = 3.546(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9876e-02 1.Q58 HB2 = 2.086(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.8550e-01 1.Q58 HB3 = 1.639(D), Expected = 2.02, Std = 0.2800, ChiSquare = 1.7360e-01 1.Q58 HG2 = 1.530(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.4343e-03 1.Q58 HE21 = 6.720(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.4786e-01 1.Q58 HE22 = 6.575(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.1184e-01 1.Q58 N = 122.570(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.5661e-01 1.Q58 NE2 = 110.392(D), Expected = 111.87, Std = 1.7200, ChiSquare = 3.9017e-01 1.D59 C = 177.808(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.2107e-01 1.D59 CA = 55.585(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.5929e-01 1.D59 CB = 41.809(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.6634e-01 1.D59 H = 8.333(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.6837e-01 1.D59 HA = 4.497(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.7134e-01 1.D59 HB2 = 3.053(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.0027e-01 1.D59 HB3 = 2.539(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.6564e-01 1.D59 N = 113.443(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.1888e-02 1.A60 C = 178.223(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.2061e-01 1.A60 CA = 57.163(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2172e-02 1.A60 CB = 18.005(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.8288e-01 1.A60 H = 7.690(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.9533e-01 1.A60 HA = 3.719(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.1887e-01 1.A60 HB1 = 1.412(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1152e-01 1.A60 HB2 = 1.412(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1152e-01 1.A60 HB3 = 1.412(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1152e-01 1.A60 N = 122.016(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3164e-01 1.R61 C = 177.184(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.0299e-01 1.R61 CA = 59.995(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.6268e-01 1.R61 CB = 30.537(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.2903e-01 1.R61 H = 7.345(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.4232e-01 1.R61 HA = 3.470(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.1177e-02 1.R61 HB2 = 1.755(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.9686e-01 1.R61 HG2 = 0.833(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.3406e-03 1.R61 N = 116.857(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.8396e-01 1.N62 C = 178.536(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.8064e-02 1.N62 CA = 55.924(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.0477e-01 1.N62 CB = 38.415(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7074e-01 1.N62 H = 7.533(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.0021e-01 1.N62 HA = 4.372(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.0780e-01 1.N62 HB2 = 2.748(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.4148e-01 1.N62 HB3 = 2.629(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.1387e-01 1.N62 HD21 = 8.012(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.6784e-01 1.N62 HD22 = 6.837(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.3633e-01 1.N62 N = 116.341(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.2059e-01 1.N62 ND2 = 114.405(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.5800e-01 1.L63 C = 180.408(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.4300e-02 1.L63 CA = 58.619(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5914e-01 1.L63 CB = 42.658(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5315e-01 1.L63 CG = 27.300(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.3641e-01 1.L63 CD1 = 25.682(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.4516e-01 1.L63 CD2 = 24.063(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.9390e-01 1.L63 H = 8.490(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8916e-01 1.L63 HA = 3.946(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2618e-01 1.L63 HB2 = 1.811(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.5440e-01 1.L63 HB3 = 1.449(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.4365e-01 1.L63 HG = 1.826(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.3828e-01 1.L63 HD11 = 0.916(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L63 HD12 = 0.916(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L63 HD13 = 0.916(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L63 HD21 = 0.907(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4163e-01 1.L63 HD22 = 0.907(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4163e-01 1.L63 HD23 = 0.907(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4163e-01 1.L63 N = 120.683(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.6281e-01 1.I64 C = 176.642(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.7997e-01 1.I64 CA = 63.879(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.9720e-01 1.I64 CB = 38.600(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.8815e-01 1.I64 CG1 = 31.185(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.8598e-02 1.I64 CG2 = 16.942(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.6548e-01 1.I64 CD1 = 14.352(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.8088e-01 1.I64 H = 7.965(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.4320e-01 1.I64 HA = 3.994(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.3978e-01 1.I64 HB = 1.607(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.5081e-01 1.I64 HG12 = 1.346(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.6894e-01 1.I64 HG13 = 1.230(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.2228e-01 1.I64 HG21 = 0.612(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5842e-01 1.I64 HG22 = 0.612(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5842e-01 1.I64 HG23 = 0.612(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5842e-01 1.I64 HD11 = 0.655(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.3130e-01 1.I64 HD12 = 0.655(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.3130e-01 1.I64 HD13 = 0.655(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.3130e-01 1.I64 N = 117.268(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.2736e-01 1.R65 C = 176.778(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.5615e-01 1.R65 CA = 57.240(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.3877e-01 1.R65 CB = 30.590(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5207e-01 1.R65 CG = 27.948(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.3855e-01 1.R65 CD = 44.133(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.6886e-01 1.R65 H = 7.104(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.2562e-02 1.R65 HA = 4.383(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.5681e-01 1.R65 HB2 = 2.113(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.3158e-01 1.R65 HB3 = 1.867(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.0236e-01 1.R65 HG2 = 1.944(D), Expected = 1.57, Std = 0.2700, ChiSquare = 1.6600e-01 1.R65 HG3 = 1.785(D), Expected = 1.54, Std = 0.2900, ChiSquare = 3.9821e-01 1.R65 HD2 = 3.251(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.8518e-01 1.R65 HD3 = 3.167(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.9664e-01 1.R65 N = 118.765(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.8027e-01 1.R66 C = 175.369(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.0809e-01 1.R66 CA = 58.014(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.9021e-01 1.R66 CB = 30.213(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.9015e-01 1.R66 CG = 26.977(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.4605e-01 1.R66 CD = 44.133(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.6886e-01 1.R66 H = 7.371(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.5428e-01 1.R66 HA = 4.059(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.0034e-01 1.R66 HB2 = 1.637(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.7094e-01 1.R66 HB3 = 1.576(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.1109e-01 1.R66 HG2 = 1.642(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.8973e-01 1.R66 HG3 = 1.590(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.6311e-01 1.R66 HD2 = 3.065(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.1874e-01 1.R66 N = 118.441(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.2150e-01 1.H67 C = 175.441(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.2276e-01 1.H67 CA = 53.701(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.2233e-01 1.H67 CB = 32.193(D), Expected = 30.24, Std = 2.0700, ChiSquare = 3.4544e-01 1.H67 CD2 = 125.835(D), Expected = 120.49, Std = 3.4200, ChiSquare = 1.1808e-01 1.H67 CE1 = 139.300(D), Expected = 137.71, Std = 2.1200, ChiSquare = 4.5325e-01 1.H67 H = 7.103(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.4513e-02 1.H67 HA = 4.853(D), Expected = 4.61, Std = 0.4300, ChiSquare = 5.7199e-01 1.H67 HB2 = 3.118(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.6012e-01 1.H67 HB3 = 2.733(D), Expected = 3.04, Std = 0.3800, ChiSquare = 4.1915e-01 1.H67 HD2 = 6.797(D), Expected = 7.00, Std = 0.4300, ChiSquare = 6.3686e-01 1.H67 HE1 = 7.612(D), Expected = 7.95, Std = 0.4800, ChiSquare = 4.8133e-01 1.H67 N = 115.596(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.0607e-01 1.E68 C = 179.176(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.3698e-01 1.E68 CB = 30.861(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.2076e-01 1.E68 CG = 36.688(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.2717e-01 1.E68 H = 9.108(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.8729e-01 1.E68 HA = 4.557(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.5399e-01 1.E68 HB2 = 2.443(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.3980e-02 1.E68 HB3 = 1.944(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.4148e-01 1.E68 HG2 = 2.571(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.5176e-01 1.E68 HG3 = 2.405(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.8109e-01 1.E68 N = 122.112(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7860e-01 1.R69 C = 178.521(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.9839e-01 1.R69 CA = 61.629(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.5425e-02 1.R69 CB = 31.062(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.4319e-01 1.R69 CG = 29.243(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.0234e-02 1.R69 CD = 44.387(D), Expected = 43.16, Std = 0.8800, ChiSquare = 1.6322e-01 1.R69 H = 7.161(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.6919e-02 1.R69 HA = 3.834(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.1104e-01 1.R69 HB2 = 1.896(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.9462e-01 1.R69 HB3 = 1.753(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.8006e-01 1.R69 HG2 = 1.756(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.9089e-01 1.R69 HG3 = 1.427(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.9679e-01 1.R69 HD2 = 3.129(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.7009e-01 1.R69 HD3 = 2.766(D), Expected = 3.10, Std = 0.2600, ChiSquare = 1.9893e-01 1.D70 C = 177.885(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.9612e-01 1.D70 CA = 57.445(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.7474e-01 1.D70 CB = 39.358(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.4747e-01 1.D70 H = 9.096(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.7536e-01 1.D70 HA = 3.953(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.6522e-02 1.D70 HB2 = 2.554(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.2317e-01 1.D70 N = 115.766(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.0577e-01 1.E71 C = 180.288(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.9633e-02 1.E71 CA = 59.345(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.3260e-01 1.E71 CB = 30.449(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9854e-01 1.E71 CG = 37.012(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4846e-01 1.E71 H = 7.154(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.6237e-02 1.E71 HA = 4.126(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6232e-01 1.E71 HB2 = 2.411(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.2617e-02 1.E71 HB3 = 2.221(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1521e-01 1.E71 HG2 = 2.426(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.5757e-01 1.E71 HG3 = 2.340(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.8247e-01 1.E71 N = 121.210(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7669e-01 1.I72 C = 177.663(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4503e-01 1.I72 CA = 66.504(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.7832e-02 1.I72 CB = 38.250(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.5078e-01 1.I72 CG1 = 28.919(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.7175e-01 1.I72 CG2 = 18.237(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.0317e-01 1.I72 CD1 = 13.705(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.6920e-01 1.I72 H = 7.730(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.1862e-01 1.I72 HA = 3.499(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.2396e-01 1.I72 HB = 1.891(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.0190e-01 1.I72 HG12 = 1.874(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.3754e-01 1.I72 HG13 = 0.659(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.9528e-01 1.I72 HG21 = 0.755(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5570e-01 1.I72 HG22 = 0.755(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5570e-01 1.I72 HG23 = 0.755(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5570e-01 1.I72 HD11 = 0.964(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.2743e-01 1.I72 HD12 = 0.964(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.2743e-01 1.I72 HD13 = 0.964(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.2743e-01 1.I72 N = 119.643(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.7118e-01 1.M73 C = 179.600(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.0176e-01 1.M73 CA = 58.537(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.7644e-01 1.M73 CB = 33.513(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.1539e-01 1.M73 CG = 33.451(D), Expected = 32.01, Std = 1.2400, ChiSquare = 2.4520e-01 1.M73 CE = 19.531(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.1933e-01 1.M73 H = 8.436(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.6927e-01 1.M73 HA = 4.090(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.0499e-01 1.M73 HB2 = 2.054(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.4373e-01 1.M73 HG2 = 2.500(D), Expected = 2.42, Std = 0.3500, ChiSquare = 8.1920e-01 1.M73 HG3 = 2.390(D), Expected = 2.39, Std = 0.3800, ChiSquare = 1.0000e+00 1.M73 HE1 = 1.884(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.8959e-01 1.M73 HE2 = 1.884(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.8959e-01 1.M73 HE3 = 1.884(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.8959e-01 1.M73 N = 117.584(D), Expected = 120.09, Std = 3.5700, ChiSquare = 4.8270e-01 1.E74 C = 177.293(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2827e-01 1.E74 CA = 61.242(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0579e-02 1.E74 CB = 29.890(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4438e-01 1.E74 CG = 37.012(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4846e-01 1.E74 H = 8.795(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3062e-01 1.E74 HA = 3.662(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.5153e-01 1.E74 HB2 = 2.269(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.3574e-01 1.E74 HB3 = 2.145(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.0037e-01 1.E74 HG2 = 2.318(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.1920e-01 1.E74 HG3 = 2.145(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.3317e-01 1.E74 N = 123.489(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.1791e-01 1.E75 C = 178.837(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.1311e-01 1.E75 CA = 59.599(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.7552e-01 1.E75 CB = 29.243(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5565e-01 1.E75 CG = 34.098(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0883e-02 1.E75 H = 7.550(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.8616e-01 1.E75 HA = 4.415(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.8736e-01 1.E75 HB2 = 2.171(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.7211e-01 1.E75 HB3 = 1.951(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.6535e-01 1.E75 HG2 = 2.245(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.0524e-01 1.E75 HG3 = 2.133(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.9485e-01 1.E75 N = 120.934(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3953e-01 1.L76 C = 180.643(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5045e-02 1.L76 CA = 59.222(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0822e-02 1.L76 CB = 43.412(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.5776e-01 1.L76 CG = 28.272(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.7498e-01 1.L76 CD1 = 24.711(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.9548e-01 1.L76 CD2 = 24.063(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.9390e-01 1.L76 H = 8.169(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2523e-01 1.L76 HA = 3.915(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.8885e-01 1.L76 HB2 = 1.724(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.3740e-01 1.L76 HB3 = 1.270(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.8740e-01 1.L76 HG = 1.568(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.6048e-01 1.L76 HD11 = 0.354(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5728e-01 1.L76 HD12 = 0.354(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5728e-01 1.L76 HD13 = 0.354(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5728e-01 1.L76 HD21 = 0.256(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0216e-01 1.L76 HD22 = 0.256(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0216e-01 1.L76 HD23 = 0.256(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.0216e-01 1.L76 N = 117.710(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.8728e-01 1.T77 C = 176.427(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.8365e-01 1.T77 CA = 68.434(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.6430e-02 1.T77 CB = 68.734(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.4117e-01 1.T77 CG2 = 22.121(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.0696e-01 1.T77 H = 8.182(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2547e-01 1.T77 HA = 3.805(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.7238e-01 1.T77 HB = 4.046(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.0710e-01 1.T77 HG21 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T77 HG22 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T77 HG23 = 1.126(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5146e-01 1.T77 N = 116.735(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.8190e-01 1.K78 C = 178.204(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3421e-01 1.K78 CA = 61.826(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.6667e-02 1.K78 CB = 33.183(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2526e-01 1.K78 CG = 27.300(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.2946e-02 1.K78 CD = 30.214(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.4560e-01 1.K78 CE = 42.514(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.4667e-01 1.K78 H = 8.898(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.3800e-01 1.K78 HA = 3.842(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.3069e-01 1.K78 HB2 = 2.010(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.5757e-01 1.K78 HG2 = 1.824(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.0784e-02 1.K78 HG3 = 1.428(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.8057e-01 1.K78 HD2 = 1.863(D), Expected = 1.61, Std = 0.2200, ChiSquare = 2.5014e-01 1.K78 HD3 = 1.800(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.6330e-01 1.K78 HE2 = 3.000(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.7372e-01 1.K78 N = 121.955(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.1029e-01 1.Y79 C = 178.512(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.1786e-01 1.Y79 CA = 63.212(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.2898e-02 1.Y79 CB = 39.925(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.7941e-01 1.Y79 CD1 = 134.380(D), Expected = 132.77, Std = 1.1700, ChiSquare = 1.6880e-01 1.Y79 CE1 = 118.843(D), Expected = 117.93, Std = 1.1900, ChiSquare = 4.4295e-01 1.Y79 H = 8.427(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.8347e-01 1.Y79 HA = 4.176(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.1753e-01 1.Y79 HB2 = 3.689(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.5256e-02 1.Y79 HB3 = 3.379(D), Expected = 2.84, Std = 0.3900, ChiSquare = 1.6696e-01 1.Y79 HD1 = 7.580(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.0260e-02 1.Y79 HD2 = 7.580(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.0260e-02 1.Y79 HE1 = 6.705(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.8266e-01 1.Y79 HE2 = 6.705(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.8266e-01 1.Y79 N = 118.386(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.1139e-01 1.Y80 C = 180.500(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.0383e-02 1.Y80 CA = 63.279(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.0229e-02 1.Y80 CB = 39.925(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.7941e-01 1.Y80 CD1 = 133.085(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.8775e-01 1.Y80 CE1 = 117.807(D), Expected = 117.93, Std = 1.1900, ChiSquare = 9.1768e-01 1.Y80 H = 7.991(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.5222e-01 1.Y80 HA = 3.987(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.5088e-01 1.Y80 HB2 = 3.894(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.8266e-03 1.Y80 HB3 = 2.971(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.3695e-01 1.Y80 HD1 = 6.699(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.4130e-01 1.Y80 HD2 = 6.699(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.4130e-01 1.Y80 HE1 = 6.188(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.6008e-02 1.Y80 HE2 = 6.188(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.3234e-02 1.Y80 N = 119.361(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.8258e-01 1.L81 C = 179.008(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0811e-01 1.L81 CA = 59.090(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.0329e-01 1.L81 CB = 41.543(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.8329e-01 1.L81 CG = 27.948(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.8832e-01 1.L81 CD1 = 27.624(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.7788e-02 1.L81 CD2 = 22.769(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.5113e-01 1.L81 H = 8.548(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.2468e-01 1.L81 HA = 3.904(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.7610e-01 1.L81 HB2 = 1.833(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.1190e-01 1.L81 HB3 = 1.085(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.2692e-01 1.L81 HG = 1.996(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.4082e-01 1.L81 HD11 = 0.856(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0501e-01 1.L81 HD12 = 0.856(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0501e-01 1.L81 HD13 = 0.856(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0501e-01 1.L81 HD21 = 0.781(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6040e-01 1.L81 HD22 = 0.781(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6040e-01 1.L81 HD23 = 0.781(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.6040e-01 1.L81 N = 120.908(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0715e-01 1.A82 C = 181.031(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2233e-01 1.A82 CA = 54.813(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9814e-01 1.A82 CB = 18.712(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7064e-01 1.A82 H = 8.690(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.1412e-01 1.A82 HA = 4.717(D), Expected = 4.26, Std = 0.4400, ChiSquare = 2.9897e-01 1.A82 HB1 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A82 HB2 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A82 HB3 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A82 N = 122.333(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.9997e-01 1.N83 C = 174.809(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9676e-01 1.N83 CA = 55.272(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.5691e-01 1.N83 CB = 40.275(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.4831e-01 1.N83 H = 7.279(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.2157e-02 1.N83 HA = 4.512(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.6074e-01 1.N83 HB2 = 2.838(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.2803e-01 1.N83 HB3 = 2.323(D), Expected = 2.75, Std = 0.3300, ChiSquare = 1.9569e-01 1.N83 HD21 = 6.949(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.0348e-01 1.N83 HD22 = 6.173(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.8442e-02 1.N83 N = 113.565(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.8310e-01 1.N83 ND2 = 114.119(D), Expected = 112.75, Std = 2.2300, ChiSquare = 5.3928e-01 1.H84 C = 174.646(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.5915e-01 1.H84 CA = 57.792(D), Expected = 56.52, Std = 2.3100, ChiSquare = 5.8187e-01 1.H84 CB = 28.186(D), Expected = 30.24, Std = 2.0700, ChiSquare = 3.2107e-01 1.H84 CD2 = 121.174(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.4148e-01 1.H84 CE1 = 139.041(D), Expected = 137.71, Std = 2.1200, ChiSquare = 5.3012e-01 1.H84 H = 7.532(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.9779e-01 1.H84 HA = 4.465(D), Expected = 4.61, Std = 0.4300, ChiSquare = 7.3596e-01 1.H84 HB2 = 3.599(D), Expected = 3.10, Std = 0.3600, ChiSquare = 1.6571e-01 1.H84 HB3 = 2.470(D), Expected = 3.04, Std = 0.3800, ChiSquare = 1.3361e-01 1.H84 HD2 = 7.030(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.4438e-01 1.H84 HE1 = 7.632(D), Expected = 7.95, Std = 0.4800, ChiSquare = 5.0765e-01 1.H84 N = 116.863(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.7972e-01 1.G85 C = 174.284(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2571e-01 1.G85 CA = 46.615(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.4515e-01 1.G85 H = 7.586(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.5237e-01 1.G85 HA2 = 4.118(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.8916e-01 1.G85 HA3 = 3.631(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.6721e-01 1.G85 N = 105.790(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.1606e-01 1.I86 C = 175.218(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.4203e-01 1.I86 CA = 60.353(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.3905e-01 1.I86 CB = 37.640(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.2406e-01 1.I86 CG1 = 28.272(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.3798e-01 1.I86 CG2 = 17.913(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7824e-01 1.I86 CD1 = 12.734(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.7685e-01 1.I86 H = 7.458(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.2673e-01 1.I86 HA = 3.969(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.0633e-01 1.I86 HB = 1.325(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.1666e-01 1.I86 HG12 = 1.055(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.7378e-01 1.I86 HG13 = 1.025(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.8736e-01 1.I86 HG21 = 0.138(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.9246e-02 1.I86 HG22 = 0.138(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.9246e-02 1.I86 HG23 = 0.138(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.9246e-02 1.I86 HD11 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01 1.I86 HD12 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01 1.I86 HD13 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01 1.I86 N = 121.652(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.6422e-01 1.D87 C = 175.338(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.4395e-01 1.D87 CA = 54.301(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.4804e-01 1.D87 CB = 40.620(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.7249e-01 1.D87 H = 8.253(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.2171e-01 1.D87 HA = 4.604(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.6510e-01 1.D87 HB2 = 2.706(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.5706e-01 1.D87 HB3 = 2.553(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.0236e-01 1.D87 N = 127.023(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.8731e-02 1.I88 C = 175.364(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.0017e-01 1.I88 CA = 60.912(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.9452e-01 1.I88 CB = 39.197(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.7895e-01 1.I88 CG1 = 27.503(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.0194e-01 1.I88 CG2 = 18.171(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.3741e-01 1.I88 CD1 = 14.029(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1983e-01 1.I88 H = 7.831(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0907e-01 1.I88 HA = 4.254(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.9487e-01 1.I88 HB = 1.904(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.6895e-01 1.I88 HG12 = 1.483(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.1180e-01 1.I88 HG13 = 1.220(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.4167e-01 1.I88 HG21 = 0.945(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1689e-01 1.I88 HG22 = 0.945(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1689e-01 1.I88 HG23 = 0.945(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.1689e-01 1.I88 HD11 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I88 HD12 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I88 HD13 = 0.870(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I88 N = 125.104(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.9455e-01 1.K89 CA = 58.376(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1687e-01 1.K89 CB = 34.098(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6244e-01 1.K89 CG = 25.035(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.9790e-01 1.K89 CD = 29.566(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7472e-01 1.K89 H = 7.908(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.3835e-01 1.K89 HA = 4.230(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2757e-01 1.K89 HB2 = 1.865(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.3386e-01 1.K89 HB3 = 1.779(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.8515e-01 1.K89 HG2 = 1.454(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.4664e-01 1.K89 HD2 = 1.709(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.5271e-01 1.K89 HE2 = 3.045(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.1061e-01 1.K89 N = 131.647(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9407e-03