Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.48 L 0.34 G 0.08 K 0.04 Y 0.03 I 0.01 C Shift Assignments>> CA :: 43.357 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.894 HA3 :: 3.894 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.148 CB :: 63.863 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.546 HB2 :: 3.883 HB3 :: 3.883 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) 1.H3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> H 0.52 W 0.47 C Shift Assignments>> C :: 174.845(D) CA :: 56.103(D) CB :: 29.948(D) CD2 :: 119.438 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>> HA :: 4.631(D) HB2 :: 3.17(D) HB3 :: 3.082(D) HD2 :: 7.097 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) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.85 A 0.14 C Shift Assignments>> C :: 175.874(D) CA :: 55.898(D) CB :: 33.203(D) CG :: 32.207(D) CE :: 16.736 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 :: 8.297(D) HA :: 4.386(D) HB2 :: 2.015(D) HB3 :: 1.927(D) HG2 :: 2.477(D) HG3 :: 2.43(D) HE1 :: 2.123 HE2 :: 2.123 HE3 :: 2.123 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 :: 121.3(D) Ave N Shift Values>> N :: 120.09(3.57) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.11 C Shift Assignments>> C :: 177.793(D) CA :: 53.001(D) CB :: 19.357(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.311(D) HA :: 4.285(D) HB1 :: 1.37(D) HB2 :: 1.37(D) HB3 :: 1.37(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.904(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.845(D) CA :: 58.784(D) CB :: 64.033(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.175(D) HA :: 4.414(D) HB2 :: 3.904(D) HB3 :: 3.829(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 :: 114.122(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.757(D) CA :: 58.882(D) CB :: 63.922(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.204(D) HA :: 4.4(D) HB2 :: 3.924(D) HB3 :: 3.856(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.154(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.76 G 0.14 K 0.09 C Shift Assignments>> C :: 176.677(D) CA :: 57.25(D) CB :: 30.578(D) CG :: 27.6(D) CD :: 43.578(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 :: 8.234(D) HA :: 4.244(D) HB2 :: 1.866(D) HB3 :: 1.757(D) HG2 :: 1.628(D) HG3 :: 1.608(D) HD2 :: 3.129(D) HD3 :: 3.129(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.93(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.Q9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.38 K 0.35 E 0.15 M 0.05 R 0.03 I 0.01 C Shift Assignments>> C :: 176.188(D) CA :: 57.285(D) CB :: 29.197(D) CG :: 34.15(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 :: 8.194(D) HA :: 4.149(D) HB2 :: 1.988(D) HB3 :: 1.988(D) HG2 :: 2.28(D) HG3 :: 2.28(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.172(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.73 R 0.24 G 0.02 HN Overlap>> 1.K60 1.K60 C Shift Assignments>> C :: 176.868(D) CA :: 57.175(D) CB :: 32.98(D) CG :: 25.009(D) CD :: 29.4(D) CE :: 42.427(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 :: 8.041(D) HA :: 4.176(D) HB2 :: 1.689(D) HB3 :: 1.689(D) HG2 :: 1.336(D) HG3 :: 1.254(D) HD2 :: 1.574(D) HD3 :: 1.574(D) HE2 :: 2.898(D) HE3 :: 2.898(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.875(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 HN Overlap>> 1.E53 1.E53 C Shift Assignments>> C :: 176.607(D) CA :: 58.849(D) CB :: 38.701(D) CD1 :: 133.244 CE2 :: 118.376 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 :: 8.051(D) HA :: 4.488(D) HB2 :: 3.129(D) HB3 :: 2.905(D) HD1 :: 7.177 HE2 :: 6.852 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 :: 119.63(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.64 M 0.33 I 0.01 C Shift Assignments>> C :: 179.032(D) CA :: 54.309(D) CB :: 18.668(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.319(D) HA :: 4.196(D) HB1 :: 1.438(D) HB2 :: 1.438(D) HB3 :: 1.438(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.747(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.52 I 0.36 K 0.06 M 0.02 Q 0.01 C Shift Assignments>> C :: 178.247(D) CA :: 59.706(D) CB :: 29.592(D) CG :: 36.741(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 :: 8.581(D) HA :: 3.965(D) HB2 :: 2.063(D) HB3 :: 2.063(D) HG2 :: 2.314(D) HG3 :: 2.314(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.341(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.54 I 0.33 K 0.06 M 0.02 Q 0.02 C Shift Assignments>> C :: 178.875(D) CA :: 59.681(D) CB :: 29.673(D) CG :: 36.669(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 :: 8.301(D) HA :: 4.06(D) HB2 :: 2.104(D) HB3 :: 2.029(D) HG2 :: 2.369(D) HG3 :: 2.287(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.808(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.55 I 0.28 K 0.09 Q 0.04 M 0.02 C Shift Assignments>> C :: 178.509(D) CA :: 59.528(D) CB :: 29.564(D) CG :: 36.381(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 :: 8.144(D) HA :: 4.04(D) HB2 :: 2.158(D) HB3 :: 2.063(D) HG2 :: 2.273(D) HG3 :: 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 :: 119.996(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.82 R 0.15 G 0.01 HN Overlap>> 1.E17 1.E17 C Shift Assignments>> C :: 178.683(D) CA :: 57.986(D) CB :: 41.942(D) CG :: 28.104 CD1 :: 25.153(D) CD2 :: 24.937(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 :: 8.018(D) HA :: 4.115(D) HB2 :: 1.934 HB3 :: 1.934(D) HG :: 1.444 HD11 :: 0.874(D) HD12 :: 0.874(D) HD13 :: 0.874(D) HD21 :: 0.887(D) HD22 :: 0.887(D) HD23 :: 0.887(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 :: 119.147(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 I 0.23 K 0.16 Q 0.11 M 0.01 HN Overlap>> 1.L16 1.Q55 1.L16 1.Q55 C Shift Assignments>> C :: 179.032(D) CA :: 59.595(D) CB :: 29.122(D) CG :: 35.733(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 :: 8.082(D) HA :: 4.04(D) HB2 :: 2.165(D) HB3 :: 2.104(D) HG2 :: 2.369(D) HG3 :: 2.369(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 :: 119.055(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.31 E 0.19 I 0.1 R 0.05 M 0.01 C Shift Assignments>> C :: 179.154(D) CA :: 59.318(D) CB :: 28.449(D) CG :: 34.51(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 :: 7.841(D) HA :: 4.047(D) HB2 :: 2.267(D) HB3 :: 2.144(D) HG2 :: 2.518(D) HG3 :: 2.389(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.092(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.497(D) CA :: 66.727(D) CB :: 31.67(D) CG1 :: 22.562(D) CG2 :: 21.626(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 :: 7.997(D) HA :: 3.625(D) HB :: 2.175(D) HG11 :: 0.845(D) HG12 :: 0.845(D) HG13 :: 0.845(D) HG21 :: 0.975(D) HG22 :: 0.975(D) HG23 :: 0.975(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 :: 121.608(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.51 R 0.46 G 0.01 C Shift Assignments>> C :: 178.317(D) CA :: 60.599(D) CB :: 30.212(D) CG :: 28.176(D) CD :: 41.851(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 :: 8.372(D) HA :: 3.904(D) HB2 :: 1.771(D) HB3 :: 1.771 HG2 :: 1.635(D) HG3 :: 1.635(D) HD2 :: 2.917(D) HD3 :: 2.917(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.044(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.E21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.5 I 0.21 K 0.15 Q 0.09 M 0.02 C Shift Assignments>> C :: 178.613(D) CA :: 59.313(D) CB :: 29.274(D) CG :: 35.877(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 :: 8.076(D) HA :: 4.094(D) HB2 :: 2.099(D) HB3 :: 2.099(D) HG2 :: 2.339(D) HG3 :: 2.339(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.063(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.66 A 0.26 I 0.05 C Shift Assignments>> C :: 180.969(D) CA :: 55.584(D) CB :: 17.696(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.004(D) HA :: 4.09(D) HB1 :: 1.539(D) HB2 :: 1.539(D) HB3 :: 1.539(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.324(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.93 R 0.05 C Shift Assignments>> C :: 179.643(D) CA :: 58.193(D) CB :: 41.725(D) CG :: 26.809(D) CD1 :: 25.441(D) CD2 :: 22.994(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 :: 8.553(D) HA :: 4.135(D) HB2 :: 1.92(D) HB3 :: 1.92(D) HG :: 1.478(D) HD11 :: 0.725(D) HD12 :: 0.725(D) HD13 :: 0.725(D) HD21 :: 0.735(D) HD22 :: 0.735(D) HD23 :: 0.735(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 :: 119.249(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.68 G 0.24 K 0.06 HN Overlap>> 1.K61 1.K61 C Shift Assignments>> C :: 179.503(D) CA :: 59.723(D) CB :: 30.282(D) CG :: 28.104(D) CD :: 43.722(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 :: 8.279(D) HA :: 4.121(D) HB2 :: 1.946(D) HB3 :: 1.946(D) HG2 :: 1.635(D) HG3 :: 1.635(D) HD2 :: 3.197(D) HD3 :: 3.197(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 :: 120.249(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.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.5 R 0.46 G 0.02 C Shift Assignments>> C :: 179.032(D) CA :: 59.822(D) CB :: 32.437(D) CG :: 26.089(D) CD :: 29.975(D) CE :: 42.427(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 :: 8.084(D) HA :: 3.953(D) HB2 :: 1.924(D) HB3 :: 1.924(D) HG2 :: 1.368(D) HG3 :: 1.368(D) HD2 :: 1.652(D) HD3 :: 1.652(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.85(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.36 I 0.04 HN Overlap>> 1.K81 1.K81 C Shift Assignments>> C :: 179.276(D) CA :: 55.218(D) CB :: 17.969(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.156(D) HA :: 4.072(D) HB1 :: 1.488(D) HB2 :: 1.488(D) HB3 :: 1.488(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.296(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.36 K 0.22 I 0.19 Q 0.18 M 0.01 R 0.01 C Shift Assignments>> C :: 178.142(D) CA :: 59.75(D) CB :: 29.014(D) CG :: 35.23(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 :: 8.311(D) HA :: 3.527(D) HB2 :: 2.088(D) HB3 :: 2.088(D) HG2 :: 2.153(D) HG3 :: 2.153(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.063(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.56 K 0.41 G 0.02 C Shift Assignments>> C :: 179.66(D) CA :: 58.48(D) CB :: 31.946(D) CG :: 26.737(D) CD :: 29.256(D) CE :: 42.427(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 :: 7.694(D) HA :: 4.006(D) HB2 :: 1.908(D) HB3 :: 1.908(D) HG2 :: 1.506(D) HG3 :: 1.506(D) HD2 :: 1.642(D) HD3 :: 1.642(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.403(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.49 I 0.21 K 0.16 Q 0.1 M 0.01 HN Overlap>> 1.K80 1.K80 C Shift Assignments>> C :: 179.102(D) CA :: 59.175(D) CB :: 29.152(D) CG :: 35.877(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 :: 7.911(D) HA :: 4.05(D) HB2 :: 2.104(D) HB3 :: 2.05(D) HG2 :: 2.27(D) HG3 :: 2.27(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 :: 120.483(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.95 R 0.03 HN Overlap>> 1.W45 1.W45 1.K60 1.K60 C Shift Assignments>> C :: 179.311(D) CA :: 58.231(D) CB :: 41.68(D) CG :: 27.096(D) CD1 :: 24.865(D) CD2 :: 23.426(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 :: 8.179(D) HA :: 3.902(D) HB2 :: 1.623(D) HB3 :: 1.623(D) HG :: 1.303(D) HD11 :: 0.485(D) HD12 :: 0.485(D) HD13 :: 0.485(D) HD21 :: 0.496(D) HD22 :: 0.496(D) HD23 :: 0.496(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 :: 120.905(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 I 0.14 K 0.13 Q 0.09 M 0.04 HN Overlap>> 1.E76 1.E76 C Shift Assignments>> C :: 178.369(D) CA :: 58.703(D) CB :: 29.667(D) CG :: 36.021(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.133(D) HA :: 3.909(D) HB2 :: 2.033(D) HB3 :: 2.033(D) HG2 :: 2.393(D) HG3 :: 2.197(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 :: 117.321(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.792(D) CA :: 59.939(D) CB :: 63.686(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.784(D) HA :: 4.247(D) HB2 :: 3.756(D) HB3 :: 3.756(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.613(D) Ave N Shift Values>> N :: 116.28(3.52) 1.H33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.53 W 0.46 HN Overlap>> 1.K44 1.K44 C Shift Assignments>> C :: 174.827(D) CA :: 55.514(D) CB :: 28.796(D) CD2 :: 119.704 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 :: 7.827(D) HA :: 4.672(D) HB2 :: 2.971(D) HB3 :: 2.971(D) HD2 :: 7.041 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.649(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.159(D) CA :: 60.454(D) CB :: 63.508(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.95(D) HA :: 4.269(D) HB2 :: 3.876(D) HB3 :: 3.876(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.44(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.531(D) CA :: 59.46(D) CB :: 63.644(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.11(D) HA :: 4.334(D) HB2 :: 3.778(D) HB3 :: 3.778(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.411(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.69 H 0.3 C Shift Assignments>> C :: 175.473(D) CA :: 57.359(D) CB :: 29.552(D) CD1 :: 126.341 CE3 :: 120.235 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.937(D) HA :: 4.52(D) HB2 :: 3.036(D) HB3 :: 3.036(D) HD1 :: 7.09 HE1 :: 9.891(D) HE3 :: 7.474 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.124(D) NE1 :: 127.981(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Y37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 174.565(D) CA :: 57.243(D) CB :: 39.528(D) CD2 :: 133.244 CE1 :: 118.376 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 :: 7.49(D) HA :: 4.485(D) HB2 :: 2.835(D) HB3 :: 2.703(D) HD2 :: 7.043 HE1 :: 6.805 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 :: 118.854(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.11 C Shift Assignments>> CA :: 51.389(D) CB :: 18.275(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.91(D) HA :: 4.57 HB1 :: 1.491 HB2 :: 1.491 HB3 :: 1.491 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.05(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.317(D) CA :: 65.458(D) CB :: 31.514(D) CG :: 28.032(D) CD :: 50.488(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 :: 4.225(D) HB2 :: 2.317(D) HB3 :: 2.317(D) HG2 :: 1.902(D) HG3 :: 1.902(D) HD2 :: 3.774 HD3 :: 3.742 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.E40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 I 0.43 K 0.06 Q 0.01 C Shift Assignments>> C :: 178.177(D) CA :: 59.744(D) CB :: 29.133(D) CG :: 36.741(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 :: 8.846(D) HA :: 4.029(D) HB2 :: 2.011(D) HB3 :: 2.011(D) HG2 :: 2.295(D) HG3 :: 2.295(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 :: 117.213(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.47 M 0.47 I 0.03 C Shift Assignments>> C :: 179.398(D) CA :: 55.146(D) CB :: 18.576(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.827(D) HA :: 4.094(D) HB1 :: 1.461(D) HB2 :: 1.461(D) HB3 :: 1.461(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.754(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.88 R 0.09 G 0.01 C Shift Assignments>> C :: 179.468(D) CA :: 58.163(D) CB :: 41.915(D) CG :: 27.888(D) CD1 :: 24.865(D) CD2 :: 22.994(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 :: 7.712(D) HA :: 3.782(D) HB2 :: 1.89(D) HB3 :: 1.89(D) HG :: 1.302(D) HD11 :: 0.794(D) HD12 :: 0.794(D) HD13 :: 0.794(D) HD21 :: 0.849(D) HD22 :: 0.849(D) HD23 :: 0.849(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.18(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.35 Q 0.34 E 0.13 I 0.08 R 0.06 M 0.01 C Shift Assignments>> C :: 178.596(D) CA :: 59.698(D) CB :: 28.615(D) CG :: 34.15(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 :: 8.08(D) HA :: 3.933(D) HB2 :: 2.13(D) HB3 :: 2.13(D) HG2 :: 2.433(D) HG3 :: 2.308(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.557(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.71 R 0.26 G 0.02 HN Overlap>> 1.K66 1.K66 1.H33 1.H33 C Shift Assignments>> C :: 178.299(D) CA :: 59.581(D) CB :: 32.1(D) CG :: 25.441(D) CD :: 29.616(D) CE :: 42.283(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 :: 7.893(D) HA :: 4.062(D) HB2 :: 1.951(D) HB3 :: 1.951(D) HG2 :: 1.551(D) HG3 :: 1.551(D) HD2 :: 1.873(D) HD3 :: 1.873(D) HE2 :: 3.084(D) HE3 :: 3.084(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.707(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.88 H 0.11 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> C :: 179.084(D) CA :: 61.477(D) CB :: 29.157(D) CD1 :: 125.545 CZ3 :: 122.093 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.231(D) HA :: 4.21(D) HB2 :: 3.473(D) HB3 :: 3.252(D) HD1 :: 6.997 HE1 :: 9.75(D) HZ3 :: 6.971 HH2 :: 7.333 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 120.963(D) NE1 :: 126.809(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.37 A 0.31 R 0.21 G 0.08 V 0.01 C Shift Assignments>> C :: 178.509(D) CA :: 58.257(D) CB :: 41.861(D) CG :: 27.528 CD1 :: 24.361(D) CD2 :: 18.819(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 :: 8.788(D) HA :: 4.144(D) HB2 :: 1.756(D) HB3 :: 1.614(D) HG :: 1.446 HD11 :: 0.846(D) HD12 :: 0.846(D) HD13 :: 0.846(D) HD21 :: 0.856(D) HD22 :: 0.856(D) HD23 :: 0.856(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 :: 120.875(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.34 Q 0.34 E 0.12 I 0.08 R 0.07 M 0.01 C Shift Assignments>> C :: 178.561(D) CA :: 59.567(D) CB :: 28.446(D) CG :: 34.15(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 :: 8.041(D) HA :: 3.964(D) HB2 :: 2.316(D) HB3 :: 2.167(D) HG2 :: 2.52(D) HG3 :: 2.52(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 :: 116.803(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.53 A 0.18 R 0.16 G 0.11 C Shift Assignments>> C :: 178.666(D) CA :: 58.389(D) CB :: 42.17(D) CG :: 27.025 CD1 :: 24.433(D) CD2 :: 19.251(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 :: 8.344(D) HA :: 4.051(D) HB2 :: 1.671(D) HB3 :: 1.567(D) HG :: 1.383 HD11 :: 0.864(D) HD12 :: 0.864(D) HD13 :: 0.864(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.08(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.857(D) CA :: 66.706(D) CB :: 68.681(D) CG2 :: 21.094 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 :: 8.188(D) HA :: 3.643 HB :: 3.896 HG21 :: 0.719 HG22 :: 0.719 HG23 :: 0.719 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 :: 111.749(D) Ave N Shift Values>> N :: 115.42(4.75) 1.H50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.54 H 0.44 Y 0.01 C Shift Assignments>> CA :: 59.217(D) CB :: 33.204(D) CD2 :: 120.235 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 :: 7.928(D) HA :: 4.451 HB2 :: 3.412 HB3 :: 3.343 HD2 :: 7.264 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 :: 119.352(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> E 0.49 I 0.31 K 0.11 Q 0.05 M 0.01 C Shift Assignments>> C :: 179.154(D) CA :: 59.734(D) CB :: 29.227(D) CG :: 36.165(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>> HA :: 3.924(D) HB2 :: 2.231 HB3 :: 2.09(D) HG2 :: 2.361(D) HG3 :: 2.361(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) 1.V52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 HN Overlap>> 1.K72 1.K72 C Shift Assignments>> C :: 177.479(D) CA :: 66.803(D) CB :: 31.536(D) CG1 :: 22.994(D) CG2 :: 21.483(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 :: 8.201(D) HA :: 3.516(D) HB :: 2.034(D) HG11 :: 0.8(D) HG12 :: 0.8(D) HG13 :: 0.8(D) HG21 :: 0.9(D) HG22 :: 0.9(D) HG23 :: 0.9(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 :: 119.311(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.47 I 0.39 K 0.07 Q 0.03 M 0.01 HN Overlap>> 1.Y11 1.Y11 C Shift Assignments>> C :: 178.892(D) CA :: 60.171(D) CB :: 29.422(D) CG :: 36.381(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 :: 7.975(D) HA :: 4.04(D) HB2 :: 2.061(D) HB3 :: 2.061(D) HG2 :: 2.382(D) HG3 :: 2.233(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 :: 119.674(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 176.031(D) CA :: 66.749(D) CB :: 32.069(D) CG1 :: 22.922(D) CG2 :: 21.698(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 :: 8.071(D) HA :: 3.631(D) HB :: 2.06(D) HG11 :: 0.8(D) HG12 :: 0.8(D) HG13 :: 0.8(D) HG21 :: 0.862(D) HG22 :: 0.862(D) HG23 :: 0.862(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 :: 118.356(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.36 Q 0.36 R 0.13 E 0.06 I 0.03 M 0.02 HN Overlap>> 1.E17 1.E17 C Shift Assignments>> C :: 178.369(D) CA :: 59.037(D) CB :: 28.209(D) CG :: 33.646(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 :: 8.073(D) HA :: 4.127(D) HB2 :: 2.153(D) HB3 :: 2.153(D) HG2 :: 2.43(D) HG3 :: 2.43(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.015(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 177.2(D) CA :: 61.748(D) CB :: 38.352(D) CD1 :: 132.182 CE2 :: 118.111 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 :: 8.723(D) HA :: 4.083(D) HB2 :: 3.069(D) HB3 :: 2.993(D) HD1 :: 6.879 HE2 :: 6.702 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 :: 120.172(D) Ave N Shift Values>> N :: 120.52(4.2) 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 :: 177.723(D) CA :: 62.004(D) CB :: 37.937(D) CD1 :: 133.244 CE2 :: 118.111 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 :: 8.421(D) HA :: 3.973(D) HB2 :: 3.117(D) HB3 :: 3.117(D) HD1 :: 7.229 HE2 :: 6.887 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 :: 118.707(D) Ave N Shift Values>> N :: 120.52(4.2) 1.N58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.53 N 0.14 I 0.12 L 0.07 E 0.07 M 0.02 C Shift Assignments>> C :: 177.88(D) CA :: 56.777(D) CB :: 38.58(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 :: 8.305(D) HA :: 4.353(D) HB2 :: 2.944(D) HB3 :: 2.717(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 :: 117.671(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.98 V 0.01 C Shift Assignments>> C :: 178.194(D) CA :: 65.098(D) CB :: 38.1(D) CG1 :: 29.472(D) CG2 :: 17.596(D) CD1 :: 17.524(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 :: 8.201(D) HA :: 3.699(D) HB :: 1.945 HG12 :: 1.087(D) HG13 :: 1.087(D) HG21 :: 0.809(D) HG22 :: 0.809(D) HG23 :: 0.809(D) HD11 :: 0.639(D) HD12 :: 0.639(D) HD13 :: 0.639(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 :: 121.461(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.74 R 0.23 G 0.01 HN Overlap>> 1.L30 1.K10 1.L30 1.K10 C Shift Assignments>> C :: 179.433(D) CA :: 59.315(D) CB :: 31.752(D) CG :: 25.153(D) CD :: 30.119(D) CE :: 42.139(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 :: 8.103(D) HA :: 4.076(D) HB2 :: 1.904(D) HB3 :: 1.904(D) HG2 :: 1.525(D) HG3 :: 1.412(D) HD2 :: 1.643(D) HD3 :: 1.643(D) HE2 :: 2.942(D) HE3 :: 2.942(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.861(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.87 R 0.11 G 0.01 HN Overlap>> 1.R24 1.R24 C Shift Assignments>> CA :: 59.63(D) CB :: 32.281(D) CG :: 24.682 CD :: 29.342 CE :: 41.929 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 :: 8.297(D) HB2 :: 1.862 HB3 :: 1.744 HG2 :: 1.433 HG3 :: 1.375 HD2 :: 1.684 HD3 :: 1.663 HE2 :: 2.99 HE3 :: 2.99 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.289(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Q 0.31 K 0.31 E 0.23 I 0.07 R 0.02 M 0.02 C Shift Assignments>> C :: 178.509(D) CA :: 59.022(D) CB :: 28.992(D) CG :: 34.582(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>> HA :: 4.083(D) HB2 :: 2.104(D) HB3 :: 2.104(D) HG2 :: 2.495(D) HG3 :: 2.34(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) 1.N63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.44 N 0.28 L 0.09 I 0.07 E 0.05 M 0.02 HN Overlap>> 1.E65 1.E65 C Shift Assignments>> C :: 177.078(D) CA :: 56.001(D) CB :: 38.648(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 :: 8.289(D) HA :: 4.454(D) HB2 :: 2.824(D) HB3 :: 2.734(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 :: 117.931(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.57 A 0.37 I 0.04 C Shift Assignments>> C :: 179.8(D) CA :: 55.326(D) CB :: 18.15(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.132(D) HA :: 4.105(D) HB1 :: 1.466(D) HB2 :: 1.466(D) HB3 :: 1.466(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.439(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.52 I 0.36 K 0.06 M 0.01 Q 0.01 HN Overlap>> 1.N63 1.N63 C Shift Assignments>> C :: 178.561(D) CA :: 59.533(D) CB :: 29.5(D) CG :: 36.813(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 :: 8.262(D) HA :: 3.942(D) HB2 :: 2.195(D) HB3 :: 2.051(D) HG2 :: 2.429(D) HG3 :: 2.429(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 :: 117.931(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.7 R 0.27 G 0.02 HN Overlap>> 1.K44 1.K44 C Shift Assignments>> C :: 178.215(D) CA :: 59.569(D) CB :: 32.353(D) CG :: 25.441(D) CD :: 29.616(D) CE :: 42.355(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 :: 7.974(D) HA :: 4.013(D) HB2 :: 1.918(D) HB3 :: 1.918(D) HG2 :: 1.435(D) HG3 :: 1.435(D) HD2 :: 1.668(D) HD3 :: 1.561(D) HE2 :: 2.902(D) HE3 :: 2.902(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.722(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.36 K 0.34 E 0.16 R 0.05 I 0.05 M 0.01 C Shift Assignments>> C :: 178.317(D) CA :: 58.653(D) CB :: 28.578(D) CG :: 34.294(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 :: 7.924(D) HA :: 4.007(D) HB2 :: 2.113(D) HB3 :: 2.113(D) HG2 :: 2.451(D) HG3 :: 2.346(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.052(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.95 R 0.02 G 0.01 C Shift Assignments>> C :: 178.578(D) CA :: 57.866(D) CB :: 41.984(D) CG :: 27.168(D) CD1 :: 24.505(D) CD2 :: 24.218(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 :: 7.897(D) HA :: 4.124(D) HB2 :: 1.791(D) HB3 :: 1.791(D) HG :: 1.642(D) HD11 :: 0.862(D) HD12 :: 0.862(D) HD13 :: 0.862(D) HD21 :: 0.858(D) HD22 :: 0.858(D) HD23 :: 0.858(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.216(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.93 R 0.05 G 0.01 C Shift Assignments>> C :: 179.137(D) CA :: 57.895(D) CB :: 41.937(D) CG :: 27.096(D) CD1 :: 25.009(D) CD2 :: 24.002(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 :: 7.9(D) HA :: 4.098(D) HB2 :: 1.815(D) HB3 :: 1.815(D) HG :: 1.64(D) HD11 :: 0.863(D) HD12 :: 0.863(D) HD13 :: 0.863(D) HD21 :: 0.873(D) HD22 :: 0.873(D) HD23 :: 0.873(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 :: 119.894(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 178.282(D) CA :: 65.307(D) CB :: 32.139(D) CG1 :: 21.986(D) CG2 :: 21.77(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 :: 7.959(D) HA :: 3.77(D) HB :: 2.114(D) HG11 :: 0.918(D) HG12 :: 0.918(D) HG13 :: 0.918(D) HG21 :: 1.004(D) HG22 :: 1.004(D) HG23 :: 1.004(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 :: 118.561(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.55 M 0.41 I 0.01 C Shift Assignments>> C :: 179.625(D) CA :: 54.406(D) CB :: 18.263(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.973(D) HA :: 4.166(D) HB1 :: 1.468(D) HB2 :: 1.468(D) HB3 :: 1.468(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.776(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.72 R 0.25 G 0.02 HN Overlap>> 1.V52 1.V52 C Shift Assignments>> C :: 178.212(D) CA :: 58.831(D) CB :: 32.84(D) CG :: 25.225(D) CD :: 29.688(D) CE :: 42.355(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 :: 8.234(D) HA :: 4.083(D) HB2 :: 1.906(D) HB3 :: 1.906(D) HG2 :: 1.52(D) HG3 :: 1.412(D) HD2 :: 1.64(D) HD3 :: 1.64 HE2 :: 2.926(D) HE3 :: 2.926(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.235(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.6 I 0.16 K 0.11 Q 0.06 M 0.05 C Shift Assignments>> C :: 178.578(D) CA :: 58.543(D) CB :: 29.736(D) CG :: 36.309(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 :: 8.307(D) HA :: 4.127(D) HB2 :: 2.067(D) HB3 :: 2.067(D) HG2 :: 2.35(D) HG3 :: 2.24(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 :: 119.513(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.93 L 0.05 C Shift Assignments>> C :: 175.176(D) CA :: 46.613(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.275(D) HA2 :: 3.873(D) HA3 :: 3.873(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.427(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.65 M 0.32 I 0.01 C Shift Assignments>> C :: 179.154(D) CA :: 54.232(D) CB :: 18.668(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.007(D) HA :: 4.162(D) HB1 :: 1.445(D) HB2 :: 1.445(D) HB3 :: 1.445(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.205(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.62 I 0.15 K 0.1 M 0.05 Q 0.05 HN Overlap>> 1.E31 1.E31 C Shift Assignments>> C :: 177.811(D) CA :: 58.259(D) CB :: 29.785(D) CG :: 36.453(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 :: 8.169(D) HA :: 4.099(D) HB2 :: 2.045(D) HB3 :: 2.045(D) HG2 :: 2.345(D) HG3 :: 2.264(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 :: 117.36(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.61 R 0.36 G 0.02 C Shift Assignments>> C :: 177.619(D) CA :: 58.343(D) CB :: 32.809(D) CG :: 25.585(D) CD :: 29.616(D) CE :: 42.499(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 :: 7.924(D) HA :: 4.075(D) HB2 :: 1.863(D) HB3 :: 1.863(D) HG2 :: 1.526(D) HG3 :: 1.427(D) HD2 :: 1.661(D) HD3 :: 1.661(D) HE2 :: 2.954(D) HE3 :: 2.954(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.942(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 176.554(D) CA :: 62.277(D) CB :: 38.519(D) CG1 :: 28.076(D) CG2 :: 17.956(D) CD1 :: 13.493(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 :: 7.614(D) HA :: 4.127 HB :: 1.9(D) HG12 :: 1.47(D) HG13 :: 1.212(D) HG21 :: 0.864(D) HG22 :: 0.864(D) HG23 :: 0.864(D) HD11 :: 0.868(D) HD12 :: 0.868(D) HD13 :: 0.868(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 :: 117.682(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.66 R 0.31 G 0.02 C Shift Assignments>> C :: 176.52(D) CA :: 57.09(D) CB :: 33.078(D) CG :: 25.313(D) CD :: 29.582(D) CE :: 42.43(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 :: 7.878(D) HA :: 4.197(D) HB2 :: 1.816(D) HB3 :: 1.785(D) HG2 :: 1.486(D) HG3 :: 1.389(D) HD2 :: 1.641(D) HD3 :: 1.641(D) HE2 :: 2.941(D) HE3 :: 2.941(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 :: 122.252(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.7 R 0.27 G 0.01 HN Overlap>> 1.E29 1.E29 C Shift Assignments>> C :: 176.066(D) CA :: 56.639(D) CB :: 33.319(D) CG :: 25.161(D) CD :: 29.488(D) CE :: 42.388(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 :: 7.928(D) HA :: 4.256(D) HB2 :: 1.835(D) HB3 :: 1.743(D) HG2 :: 1.415(D) HG3 :: 1.415(D) HD2 :: 1.639(D) HD3 :: 1.639(D) HE2 :: 2.953(D) HE3 :: 2.953(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.582(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.72 R 0.24 G 0.02 HN Overlap>> 1.A26 1.A26 C Shift Assignments>> C :: 175.298(D) CA :: 56.839(D) CB :: 33.303(D) CG :: 24.966(D) CD :: 29.496(D) CE :: 42.444(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 :: 8.082(D) HA :: 4.248(D) HB2 :: 1.841(D) HB3 :: 1.75(D) HG2 :: 1.415(D) HG3 :: 1.415(D) HD2 :: 1.633(D) HD3 :: 1.633(D) HE2 :: 2.966(D) HE3 :: 2.966(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.326(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.66 R 0.32 C Shift Assignments>> CA :: 57.659(D) CB :: 31.838(D) CD :: 41.894 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 :: 7.827(D) HA :: 4.226 HB2 :: 1.897 HB3 :: 1.771 HD2 :: 3.038 HD3 :: 3.038 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 :: 126.984(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) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 80 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 82 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 82 #Suspicious: 0 C Shift Results: #Consistent: 27 #Duplicate: 333 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 60 #Duplicate: 508 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 78 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H3 C = 174.845(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.3712e-01 1.H3 CA = 56.103(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.5674e-01 1.H3 CB = 29.948(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.8782e-01 1.H3 HA = 4.631(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.6105e-01 1.H3 HB2 = 3.17(D), Expected = 3.10, Std = 0.3600, ChiSquare = 8.4583e-01 1.H3 HB3 = 3.082(D), Expected = 3.04, Std = 0.3800, ChiSquare = 9.1199e-01 1.M4 C = 175.874(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.8360e-01 1.M4 CA = 55.898(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.2426e-01 1.M4 CB = 33.203(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.2424e-01 1.M4 CG = 32.207(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.7377e-01 1.M4 H = 8.297(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.5083e-01 1.M4 HA = 4.386(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.6012e-01 1.M4 HB2 = 2.015(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.6481e-01 1.M4 HB3 = 1.927(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.5300e-01 1.M4 HG2 = 2.477(D), Expected = 2.42, Std = 0.3500, ChiSquare = 8.7063e-01 1.M4 HG3 = 2.43(D), Expected = 2.39, Std = 0.3800, ChiSquare = 9.1617e-01 1.M4 N = 121.3(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.3466e-01 1.A5 C = 177.793(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.8015e-01 1.A5 CA = 53.001(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4403e-01 1.A5 CB = 19.357(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4961e-01 1.A5 H = 8.311(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5323e-01 1.A5 HA = 4.285(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5469e-01 1.A5 HB1 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A5 HB2 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A5 HB3 = 1.37(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A5 N = 124.904(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.3630e-01 1.S6 C = 174.845(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.9592e-01 1.S6 CA = 58.784(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7534e-01 1.S6 CB = 64.033(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.7490e-01 1.S6 H = 8.175(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.5875e-01 1.S6 HA = 4.414(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.6894e-01 1.S6 HB2 = 3.904(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.2352e-01 1.S6 HB3 = 3.829(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.3801e-01 1.S6 N = 114.122(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3983e-01 1.S7 C = 174.757(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.3651e-01 1.S7 CA = 58.882(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3762e-01 1.S7 CB = 63.922(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3430e-01 1.S7 H = 8.204(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9751e-01 1.S7 HA = 4.4(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.4148e-01 1.S7 HB2 = 3.924(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.6029e-01 1.S7 HB3 = 3.856(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.8227e-01 1.S7 N = 117.154(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0391e-01 1.R8 C = 176.677(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9536e-01 1.R8 CA = 57.25(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.3539e-01 1.R8 CB = 30.578(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.4685e-01 1.R8 CG = 27.6(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.4518e-01 1.R8 CD = 43.578(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.3479e-01 1.R8 H = 8.234(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9215e-01 1.R8 HA = 4.244(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.0311e-01 1.R8 HB2 = 1.866(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.7834e-01 1.R8 HB3 = 1.757(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.9145e-01 1.R8 HG2 = 1.628(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.2991e-01 1.R8 HG3 = 1.608(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.1461e-01 1.R8 HD2 = 3.129(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.7009e-01 1.R8 HD3 = 3.129(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.1119e-01 1.R8 N = 121.93(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.5879e-01 1.Q9 C = 176.188(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.5011e-01 1.Q9 CA = 57.285(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.3829e-01 1.Q9 CB = 29.197(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.9693e-01 1.Q9 CG = 34.15(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.2532e-01 1.Q9 H = 8.194(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.6485e-01 1.Q9 HA = 4.149(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.8332e-01 1.Q9 HB2 = 1.988(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.0413e-01 1.Q9 HB3 = 1.988(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.0901e-01 1.Q9 HG2 = 2.28(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.8223e-01 1.Q9 HG3 = 2.28(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.7249e-01 1.Q9 N = 120.172(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3756e-01 1.K10 C = 176.868(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.0924e-01 1.K10 CA = 57.175(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.1854e-01 1.K10 CB = 32.98(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1499e-01 1.K10 CG = 25.009(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.1613e-01 1.K10 CD = 29.4(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.8371e-01 1.K10 CE = 42.427(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.1255e-01 1.K10 H = 8.041(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0388e-01 1.K10 HA = 4.176(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.3083e-01 1.K10 HB2 = 1.689(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.1586e-01 1.K10 HB3 = 1.689(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.5018e-01 1.K10 HG2 = 1.336(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.9596e-01 1.K10 HG3 = 1.254(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.3171e-01 1.K10 HD2 = 1.574(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.7002e-01 1.K10 HD3 = 1.574(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.0592e-01 1.K10 HE2 = 2.898(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.0782e-01 1.K10 HE3 = 2.898(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.5216e-01 1.K10 N = 120.875(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.6298e-01 1.Y11 C = 176.607(D), Expected = 175.40, Std = 1.9900, ChiSquare = 5.4416e-01 1.Y11 CA = 58.849(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.7453e-01 1.Y11 CB = 38.701(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.7444e-01 1.Y11 H = 8.051(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.1251e-01 1.Y11 HA = 4.488(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.9983e-01 1.Y11 HB2 = 3.129(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.5392e-01 1.Y11 HB3 = 2.905(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.6763e-01 1.Y11 N = 119.63(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.3218e-01 1.A12 C = 179.032(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.4413e-01 1.A12 CA = 54.309(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.5492e-01 1.A12 CB = 18.668(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.5175e-01 1.A12 H = 8.319(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4278e-01 1.A12 HA = 4.196(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.8435e-01 1.A12 HB1 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A12 HB2 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A12 HB3 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A12 N = 123.747(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8389e-01 1.E13 C = 178.247(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.8009e-01 1.E13 CA = 59.706(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5361e-01 1.E13 CB = 29.592(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.0799e-01 1.E13 CG = 36.741(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.9594e-01 1.E13 H = 8.581(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7053e-01 1.E13 HA = 3.965(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.8698e-01 1.E13 HB2 = 2.063(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3776e-01 1.E13 HB3 = 2.063(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.5095e-01 1.E13 HG2 = 2.314(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.3404e-01 1.E13 HG3 = 2.314(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.7112e-01 1.E13 N = 118.341(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.0333e-01 1.E14 C = 178.875(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.0385e-01 1.E14 CA = 59.681(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5862e-01 1.E14 CB = 29.673(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4466e-01 1.E14 CG = 36.669(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.3853e-01 1.E14 H = 8.301(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6080e-01 1.E14 HA = 4.06(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.4307e-01 1.E14 HB2 = 2.104(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.8916e-01 1.E14 HB3 = 2.029(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.6535e-01 1.E14 HG2 = 2.369(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.3733e-01 1.E14 HG3 = 2.287(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.6644e-01 1.E14 N = 118.808(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.9261e-01 1.E15 C = 178.509(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.0062e-01 1.E15 CA = 59.528(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9076e-01 1.E15 CB = 29.564(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9540e-01 1.E15 CG = 36.381(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.1986e-01 1.E15 H = 8.144(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.5257e-01 1.E15 HA = 4.04(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.0851e-01 1.E15 HB2 = 2.158(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.1109e-01 1.E15 HB3 = 2.063(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.5095e-01 1.E15 HG2 = 2.273(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.8860e-01 1.E15 HG3 = 2.273(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.1674e-01 1.E15 N = 119.996(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.4643e-01 1.L16 C = 178.683(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9252e-01 1.L16 CA = 57.986(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6666e-01 1.L16 CB = 41.942(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4481e-01 1.L16 CD1 = 25.153(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.8537e-01 1.L16 CD2 = 24.937(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.0183e-01 1.L16 H = 8.018(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.4431e-01 1.L16 HA = 4.115(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.6271e-01 1.L16 HB3 = 1.934(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.5014e-01 1.L16 HD11 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L16 HD12 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L16 HD13 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L16 HD21 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L16 HD22 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L16 HD23 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L16 N = 119.147(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.8665e-01 1.E17 C = 179.032(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6755e-01 1.E17 CA = 59.595(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.7637e-01 1.E17 CB = 29.122(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.0566e-01 1.E17 CG = 35.733(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.5139e-01 1.E17 H = 8.082(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7424e-01 1.E17 HA = 4.04(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.0851e-01 1.E17 HB2 = 2.165(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.8989e-01 1.E17 HB3 = 2.104(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.2014e-01 1.E17 HG2 = 2.369(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.3733e-01 1.E17 HG3 = 2.369(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.8857e-01 1.E17 N = 119.055(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.4259e-01 1.Q18 C = 179.154(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.4471e-01 1.Q18 CA = 59.318(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.9910e-01 1.Q18 CB = 28.449(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.8390e-01 1.Q18 CG = 34.51(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.9925e-01 1.Q18 H = 7.841(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.2063e-01 1.Q18 HA = 4.047(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.1228e-01 1.Q18 HB2 = 2.267(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.8539e-01 1.Q18 HB3 = 2.144(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.5787e-01 1.Q18 HG2 = 2.518(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.6336e-01 1.Q18 HG3 = 2.389(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.3282e-01 1.Q18 N = 118.092(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.1747e-01 1.V19 C = 177.497(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.2320e-01 1.V19 CA = 66.727(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3848e-01 1.V19 CB = 31.67(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.5373e-01 1.V19 CG1 = 22.562(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.3056e-01 1.V19 CG2 = 21.626(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.1451e-01 1.V19 H = 7.997(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6188e-01 1.V19 HA = 3.625(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.2999e-01 1.V19 HB = 2.175(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.4228e-01 1.V19 HG11 = 0.845(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5399e-01 1.V19 HG12 = 0.845(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5399e-01 1.V19 HG13 = 0.845(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.5399e-01 1.V19 HG21 = 0.975(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3197e-01 1.V19 HG22 = 0.975(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3197e-01 1.V19 HG23 = 0.975(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.3197e-01 1.V19 N = 121.608(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.1790e-01 1.R20 C = 178.317(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.4752e-01 1.R20 CA = 60.599(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.7403e-02 1.R20 CB = 30.212(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.8973e-01 1.R20 CG = 28.176(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.2082e-01 1.R20 CD = 41.851(D), Expected = 43.16, Std = 0.8800, ChiSquare = 1.3688e-01 1.R20 H = 8.372(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2868e-01 1.R20 HA = 3.904(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.8931e-01 1.R20 HB2 = 1.771(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.4390e-01 1.R20 HG2 = 1.635(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.0976e-01 1.R20 HG3 = 1.635(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.4322e-01 1.R20 HD2 = 2.917(D), Expected = 3.12, Std = 0.2400, ChiSquare = 3.9765e-01 1.R20 HD3 = 2.917(D), Expected = 3.10, Std = 0.2600, ChiSquare = 4.8153e-01 1.R20 N = 119.044(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.3324e-01 1.E21 C = 178.613(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.7140e-01 1.E21 CA = 59.313(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.4029e-01 1.E21 CB = 29.274(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6872e-01 1.E21 CG = 35.877(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.4477e-01 1.E21 H = 8.076(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6683e-01 1.E21 HA = 4.094(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.0358e-01 1.E21 HB2 = 2.099(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.0678e-01 1.E21 HB3 = 2.099(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.3556e-01 1.E21 HG2 = 2.339(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.4248e-01 1.E21 HG3 = 2.339(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.8581e-01 1.E21 N = 118.063(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.5377e-01 1.A22 C = 180.969(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2953e-01 1.A22 CA = 55.584(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.1707e-01 1.A22 CB = 17.696(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7274e-01 1.A22 H = 8.004(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.4392e-01 1.A22 HA = 4.09(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.9923e-01 1.A22 HB1 = 1.539(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6727e-01 1.A22 HB2 = 1.539(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6727e-01 1.A22 HB3 = 1.539(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6727e-01 1.A22 N = 123.324(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.7882e-01 1.L23 C = 179.643(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8028e-01 1.L23 CA = 58.193(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2705e-01 1.L23 CB = 41.725(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5567e-01 1.L23 CG = 26.809(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.7897e-01 1.L23 CD1 = 25.441(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.5022e-01 1.L23 CD2 = 22.994(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.3448e-01 1.L23 H = 8.553(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.1924e-01 1.L23 HA = 4.135(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.9386e-01 1.L23 HB2 = 1.92(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.6189e-01 1.L23 HB3 = 1.92(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6652e-01 1.L23 HG = 1.478(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.2275e-01 1.L23 HD11 = 0.725(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2886e-01 1.L23 HD12 = 0.725(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2886e-01 1.L23 HD13 = 0.725(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2886e-01 1.L23 HD21 = 0.735(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8624e-01 1.L23 HD22 = 0.735(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8624e-01 1.L23 HD23 = 0.735(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8624e-01 1.L23 N = 119.249(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.0318e-01 1.R24 C = 179.503(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.2760e-01 1.R24 CA = 59.723(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0112e-01 1.R24 CB = 30.282(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.1932e-01 1.R24 CG = 28.104(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.5627e-01 1.R24 CD = 43.722(D), Expected = 43.16, Std = 0.8800, ChiSquare = 5.2306e-01 1.R24 H = 8.279(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.4902e-01 1.R24 HA = 4.121(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.9718e-01 1.R24 HB2 = 1.946(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.6341e-01 1.R24 HB3 = 1.946(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.0651e-01 1.R24 HG2 = 1.635(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.0976e-01 1.R24 HG3 = 1.635(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.4322e-01 1.R24 HD2 = 3.197(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.4834e-01 1.R24 HD3 = 3.197(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.0909e-01 1.R24 N = 120.249(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8098e-01 1.K25 C = 179.032(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.3170e-01 1.K25 CA = 59.822(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9174e-01 1.K25 CB = 32.437(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4280e-01 1.K25 CG = 26.089(D), Expected = 24.89, Std = 1.1300, ChiSquare = 2.8866e-01 1.K25 CD = 29.975(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.4731e-01 1.K25 CE = 42.427(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.1255e-01 1.K25 H = 8.084(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5977e-01 1.K25 HA = 3.953(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7125e-01 1.K25 HB2 = 1.924(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.6462e-01 1.K25 HB3 = 1.924(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.9557e-01 1.K25 HG2 = 1.368(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.9386e-01 1.K25 HG3 = 1.368(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.4874e-01 1.K25 HD2 = 1.652(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.4860e-01 1.K25 HD3 = 1.652(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.1315e-01 1.K25 N = 119.85(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.5026e-01 1.A26 C = 179.276(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.7083e-01 1.A26 CA = 55.218(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9395e-01 1.A26 CB = 17.969(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.6946e-01 1.A26 H = 8.156(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4154e-01 1.A26 HA = 4.072(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.6918e-01 1.A26 HB1 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A26 HB2 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A26 HB3 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A26 N = 122.296(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.9190e-01 1.E27 C = 178.142(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.1420e-01 1.E27 CA = 59.75(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4496e-01 1.E27 CB = 29.014(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.6254e-01 1.E27 CG = 35.23(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.5961e-01 1.E27 H = 8.311(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.7431e-01 1.E27 HA = 3.527(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.7831e-02 1.E27 HB2 = 2.088(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.4608e-01 1.E27 HB3 = 2.088(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.7004e-01 1.E27 HG2 = 2.153(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.7743e-01 1.E27 HG3 = 2.153(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.5928e-01 1.E27 N = 118.063(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.5377e-01 1.K28 C = 179.66(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.3104e-01 1.K28 CA = 58.48(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.8677e-01 1.K28 CB = 31.946(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.3539e-01 1.K28 CG = 26.737(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.0215e-01 1.K28 CD = 29.256(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.8403e-01 1.K28 CE = 42.427(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.1255e-01 1.K28 H = 7.694(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0843e-01 1.K28 HA = 4.006(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.4851e-01 1.K28 HB2 = 1.908(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.0865e-01 1.K28 HB3 = 1.908(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.3380e-01 1.K28 HG2 = 1.506(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.0092e-01 1.K28 HG3 = 1.506(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.7743e-01 1.K28 HD2 = 1.642(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.8435e-01 1.K28 HD3 = 1.642(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.4860e-01 1.K28 N = 117.403(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.3336e-01 1.E29 C = 179.102(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.5237e-01 1.E29 CA = 59.175(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7478e-01 1.E29 CB = 29.152(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.1789e-01 1.E29 CG = 35.877(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.4477e-01 1.E29 H = 7.911(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7760e-01 1.E29 HA = 4.05(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.2569e-01 1.E29 HB2 = 2.104(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.8916e-01 1.E29 HB3 = 2.05(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.9419e-01 1.E29 HG2 = 2.27(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.0000e+00 1.E29 HG3 = 2.27(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.2757e-01 1.E29 N = 120.483(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.5715e-01 1.L30 C = 179.311(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.4111e-01 1.L30 CA = 58.231(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2027e-01 1.L30 CB = 41.68(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3754e-01 1.L30 CG = 27.096(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7390e-01 1.L30 CD1 = 24.865(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2734e-01 1.L30 CD2 = 23.426(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1357e-01 1.L30 H = 8.179(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3746e-01 1.L30 HA = 3.902(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.7381e-01 1.L30 HB2 = 1.623(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.6950e-01 1.L30 HB3 = 1.623(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.7479e-01 1.L30 HG = 1.303(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.3048e-01 1.L30 HD11 = 0.485(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4393e-01 1.L30 HD12 = 0.485(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4393e-01 1.L30 HD13 = 0.485(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.4393e-01 1.L30 HD21 = 0.496(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1973e-01 1.L30 HD22 = 0.496(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1973e-01 1.L30 HD23 = 0.496(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1973e-01 1.L30 N = 120.905(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0656e-01 1.E31 C = 178.369(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.4206e-01 1.E31 CA = 58.703(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.0815e-01 1.E31 CB = 29.667(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4194e-01 1.E31 CG = 36.021(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.4038e-01 1.E31 H = 8.133(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.3846e-01 1.E31 HA = 3.909(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.0557e-01 1.E31 HB2 = 2.033(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.5064e-01 1.E31 HB3 = 2.033(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.5169e-01 1.E31 HG2 = 2.393(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.5807e-01 1.E31 HG3 = 2.197(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.0963e-01 1.E31 N = 117.321(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.3587e-01 1.S32 C = 174.792(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.2034e-01 1.S32 CA = 59.939(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.5594e-01 1.S32 CB = 63.686(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3860e-01 1.S32 H = 7.784(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.0053e-01 1.S32 HA = 4.247(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.6023e-01 1.S32 HB2 = 3.756(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.1989e-01 1.S32 HB3 = 3.756(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.2773e-01 1.S32 N = 112.613(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.9752e-01 1.H33 C = 174.827(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.2999e-01 1.H33 CA = 55.514(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.6320e-01 1.H33 CB = 28.796(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.8544e-01 1.H33 H = 7.827(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.4362e-01 1.H33 HA = 4.672(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.8535e-01 1.H33 HB2 = 2.971(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.2009e-01 1.H33 HB3 = 2.971(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.5591e-01 1.H33 N = 118.649(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.9467e-01 1.S34 C = 175.159(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.5400e-01 1.S34 CA = 60.454(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.0221e-01 1.S34 CB = 63.508(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.4359e-01 1.S34 H = 7.95(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7594e-01 1.S34 HA = 4.269(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.9785e-01 1.S34 HB2 = 3.876(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.8723e-01 1.S34 HB3 = 3.876(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.2329e-01 1.S34 N = 115.44(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.1139e-01 1.S35 C = 174.531(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.5873e-01 1.S35 CA = 59.46(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.2073e-01 1.S35 CB = 63.644(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1605e-01 1.S35 H = 8.11(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.7324e-01 1.S35 HA = 4.334(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.1511e-01 1.S35 HB2 = 3.778(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.8327e-01 1.S35 HB3 = 3.778(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.8973e-01 1.S35 N = 115.411(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0500e-01 1.W36 C = 175.473(D), Expected = 176.12, Std = 2.0100, ChiSquare = 7.4754e-01 1.W36 CA = 57.359(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.0712e-01 1.W36 CB = 29.552(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.1975e-01 1.W36 H = 7.937(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.5499e-01 1.W36 HA = 4.52(D), Expected = 4.68, Std = 0.5300, ChiSquare = 7.6274e-01 1.W36 HB2 = 3.036(D), Expected = 3.19, Std = 0.3500, ChiSquare = 6.5994e-01 1.W36 HB3 = 3.036(D), Expected = 3.12, Std = 0.3600, ChiSquare = 8.1550e-01 1.W36 HE1 = 9.891(D), Expected = 10.08, Std = 0.6600, ChiSquare = 7.7460e-01 1.W36 N = 121.124(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.9418e-01 1.W36 NE1 = 127.981(D), Expected = 129.32, Std = 2.1100, ChiSquare = 5.2569e-01 1.Y37 C = 174.565(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.7478e-01 1.Y37 CA = 57.243(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.2380e-01 1.Y37 CB = 39.528(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.2329e-01 1.Y37 H = 7.49(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.5554e-01 1.Y37 HA = 4.485(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.9569e-01 1.Y37 HB2 = 2.835(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.3937e-01 1.Y37 HB3 = 2.703(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.2538e-01 1.Y37 N = 118.854(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.9161e-01 1.A38 CA = 51.389(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.7651e-01 1.A38 CB = 18.275(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.8795e-01 1.A38 H = 7.91(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2886e-01 1.A38 N = 125.05(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.0716e-01 1.P39 C = 178.317(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.9939e-01 1.P39 CA = 65.458(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.6151e-01 1.P39 CB = 31.514(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.7584e-01 1.P39 CG = 28.032(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.2905e-01 1.P39 CD = 50.488(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.6525e-01 1.P39 HA = 4.225(D), Expected = 4.40, Std = 0.3300, ChiSquare = 5.9590e-01 1.P39 HB2 = 2.317(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.9832e-01 1.P39 HB3 = 2.317(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.7856e-01 1.P39 HG2 = 1.902(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.2803e-01 1.P39 HG3 = 1.902(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.9516e-01 1.E40 C = 178.177(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.0269e-01 1.E40 CA = 59.744(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4613e-01 1.E40 CB = 29.133(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.1013e-01 1.E40 CG = 36.741(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.9594e-01 1.E40 H = 8.846(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.8180e-01 1.E40 HA = 4.029(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.8987e-01 1.E40 HB2 = 2.011(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.6582e-01 1.E40 HB3 = 2.011(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.2725e-01 1.E40 HG2 = 2.295(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.0524e-01 1.E40 HG3 = 2.295(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.3793e-01 1.E40 N = 117.213(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.2052e-01 1.A41 C = 179.398(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.3633e-01 1.A41 CA = 55.146(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1100e-01 1.A41 CB = 18.576(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1253e-01 1.A41 H = 7.827(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.3416e-01 1.A41 HA = 4.094(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.0597e-01 1.A41 HB1 = 1.461(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6944e-01 1.A41 HB2 = 1.461(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6944e-01 1.A41 HB3 = 1.461(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6944e-01 1.A41 N = 121.754(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.7672e-01 1.L42 C = 179.468(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.1075e-01 1.L42 CA = 58.163(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3252e-01 1.L42 CB = 41.915(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.3358e-01 1.L42 CG = 27.888(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.1380e-01 1.L42 CD1 = 24.865(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2734e-01 1.L42 CD2 = 22.994(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.3448e-01 1.L42 H = 7.712(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2550e-01 1.L42 HA = 3.782(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.5234e-01 1.L42 HB2 = 1.89(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.1021e-01 1.L42 HB3 = 1.89(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.0405e-01 1.L42 HG = 1.302(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.2850e-01 1.L42 HD11 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L42 HD12 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L42 HD13 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L42 HD21 = 0.849(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8155e-01 1.L42 HD22 = 0.849(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8155e-01 1.L42 HD23 = 0.849(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8155e-01 1.L42 N = 118.18(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.4538e-01 1.Q43 C = 178.596(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4107e-01 1.Q43 CA = 59.698(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.4383e-01 1.Q43 CB = 28.615(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.5205e-01 1.Q43 CG = 34.15(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.2532e-01 1.Q43 H = 8.08(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.1243e-01 1.Q43 HA = 3.933(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.4373e-01 1.Q43 HB2 = 2.13(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.4897e-01 1.Q43 HB3 = 2.13(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.9442e-01 1.Q43 HG2 = 2.433(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.7557e-01 1.Q43 HG3 = 2.308(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.5051e-01 1.Q43 N = 118.557(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.1118e-01 1.K44 C = 178.299(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.0682e-01 1.K44 CA = 59.581(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.3173e-01 1.K44 CB = 32.1(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.9828e-01 1.K44 CG = 25.441(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2583e-01 1.K44 CD = 29.616(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.4358e-01 1.K44 CE = 42.283(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.3175e-01 1.K44 H = 7.893(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.2060e-01 1.K44 HA = 4.062(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3641e-01 1.K44 HB2 = 1.951(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.9398e-01 1.K44 HB3 = 1.951(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.3452e-01 1.K44 HG2 = 1.551(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.8633e-01 1.K44 HG3 = 1.551(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.7285e-01 1.K44 HD2 = 1.873(D), Expected = 1.61, Std = 0.2200, ChiSquare = 2.3191e-01 1.K44 HD3 = 1.873(D), Expected = 1.60, Std = 0.2200, ChiSquare = 2.1464e-01 1.K44 HE2 = 3.084(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.8805e-01 1.K44 HE3 = 3.084(D), Expected = 2.91, Std = 0.2000, ChiSquare = 3.8430e-01 1.K44 N = 118.707(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3428e-01 1.W45 C = 179.084(D), Expected = 176.12, Std = 2.0100, ChiSquare = 1.4031e-01 1.W45 CA = 61.477(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.3902e-01 1.W45 CB = 29.157(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.7129e-01 1.W45 H = 8.231(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.4047e-01 1.W45 HA = 4.21(D), Expected = 4.68, Std = 0.5300, ChiSquare = 3.7519e-01 1.W45 HB2 = 3.473(D), Expected = 3.19, Std = 0.3500, ChiSquare = 4.1876e-01 1.W45 HB3 = 3.252(D), Expected = 3.12, Std = 0.3600, ChiSquare = 7.1387e-01 1.W45 HE1 = 9.75(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.1707e-01 1.W45 N = 120.963(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.6381e-01 1.W45 NE1 = 126.809(D), Expected = 129.32, Std = 2.1100, ChiSquare = 2.3403e-01 1.L46 C = 178.509(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4298e-01 1.L46 CA = 58.257(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1571e-01 1.L46 CB = 41.861(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1124e-01 1.L46 CD1 = 24.361(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.2137e-01 1.L46 CD2 = 18.819(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.0905e-03 1.L46 H = 8.788(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.9064e-01 1.L46 HA = 4.144(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0806e-01 1.L46 HB2 = 1.756(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.6762e-01 1.L46 HB3 = 1.614(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.9401e-01 1.L46 HD11 = 0.846(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3171e-01 1.L46 HD12 = 0.846(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3171e-01 1.L46 HD13 = 0.846(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3171e-01 1.L46 HD21 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L46 HD22 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L46 HD23 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L46 N = 120.875(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0060e-01 1.Q47 C = 178.561(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4835e-01 1.Q47 CA = 59.567(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.6137e-01 1.Q47 CB = 28.446(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.8269e-01 1.Q47 CG = 34.15(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.2532e-01 1.Q47 H = 8.041(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.6159e-01 1.Q47 HA = 3.964(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.8677e-01 1.Q47 HB2 = 2.316(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.8733e-01 1.Q47 HB3 = 2.167(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.9958e-01 1.Q47 HG2 = 2.52(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.5885e-01 1.Q47 HG3 = 2.52(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.2772e-01 1.Q47 N = 116.803(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.9117e-01 1.L48 C = 178.666(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9729e-01 1.L48 CA = 58.389(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9360e-01 1.L48 CB = 42.17(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4064e-01 1.L48 CD1 = 24.433(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.5676e-01 1.L48 CD2 = 19.251(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.7585e-03 1.L48 H = 8.344(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.6078e-01 1.L48 HA = 4.051(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.6709e-01 1.L48 HB2 = 1.671(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.5761e-01 1.L48 HB3 = 1.567(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.9613e-01 1.L48 HD11 = 0.864(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8390e-01 1.L48 HD12 = 0.864(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8390e-01 1.L48 HD13 = 0.864(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8390e-01 1.L48 N = 121.08(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4148e-01 1.T49 C = 175.857(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.5428e-01 1.T49 CA = 66.706(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.3265e-02 1.T49 CB = 68.681(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.1986e-01 1.T49 H = 8.188(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.3316e-01 1.T49 N = 111.749(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.3962e-01 1.H50 CA = 59.217(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.4300e-01 1.H50 CB = 33.204(D), Expected = 30.24, Std = 2.0700, ChiSquare = 1.5218e-01 1.H50 H = 7.928(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.4636e-01 1.H50 N = 119.352(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.3266e-01 1.E51 C = 179.154(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.4149e-01 1.E51 CA = 59.734(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4808e-01 1.E51 CB = 29.227(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.4894e-01 1.E51 CG = 36.165(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.6314e-01 1.E51 HA = 3.924(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.2654e-01 1.E51 HB3 = 2.09(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.6372e-01 1.E51 HG2 = 2.361(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.6477e-01 1.E51 HG3 = 2.361(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.1388e-01 1.V52 C = 177.479(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.2787e-01 1.V52 CA = 66.803(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3154e-01 1.V52 CB = 31.536(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.0475e-01 1.V52 CG1 = 22.994(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.6878e-01 1.V52 CG2 = 21.483(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.8633e-01 1.V52 H = 8.201(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.9432e-01 1.V52 HA = 3.516(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.4521e-01 1.V52 HB = 2.034(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.6599e-01 1.V52 HG11 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V52 HG12 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V52 HG13 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V52 HG21 = 0.9(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V52 HG22 = 0.9(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V52 HG23 = 0.9(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.2098e-01 1.V52 N = 119.311(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8705e-01 1.E53 C = 178.892(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9977e-01 1.E53 CA = 60.171(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7253e-01 1.E53 CB = 29.422(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.3246e-01 1.E53 CG = 36.381(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.1986e-01 1.E53 H = 7.975(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4738e-01 1.E53 HA = 4.04(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.0851e-01 1.E53 HB2 = 2.061(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.4521e-01 1.E53 HB3 = 2.061(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.5755e-01 1.E53 HG2 = 2.382(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.9380e-01 1.E53 HG3 = 2.233(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.3841e-01 1.E53 N = 119.674(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7472e-01 1.V54 C = 176.031(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.2874e-01 1.V54 CA = 66.749(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3644e-01 1.V54 CB = 32.069(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.1192e-01 1.V54 CG1 = 22.922(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.9237e-01 1.V54 CG2 = 21.698(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.7889e-01 1.V54 H = 8.071(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4377e-01 1.V54 HA = 3.631(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.3515e-01 1.V54 HB = 2.06(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.0259e-01 1.V54 HG11 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V54 HG12 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V54 HG13 = 0.8(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V54 HG21 = 0.862(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.2476e-01 1.V54 HG22 = 0.862(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.2476e-01 1.V54 HG23 = 0.862(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.2476e-01 1.V54 N = 118.356(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.3973e-01 1.Q55 C = 178.369(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.9102e-01 1.Q55 CA = 59.037(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.4899e-01 1.Q55 CB = 28.209(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.8988e-01 1.Q55 CG = 33.646(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.1820e-01 1.Q55 H = 8.073(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.0324e-01 1.Q55 HA = 4.127(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.4518e-01 1.Q55 HB2 = 2.153(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.8034e-01 1.Q55 HB3 = 2.153(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.3479e-01 1.Q55 HG2 = 2.43(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.8371e-01 1.Q55 HG3 = 2.43(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.2927e-01 1.Q55 N = 119.015(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0796e-01 1.Y56 C = 177.2(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.6572e-01 1.Y56 CA = 61.748(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.4946e-01 1.Y56 CB = 38.352(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.5405e-01 1.Y56 H = 8.723(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.8091e-01 1.Y56 HA = 4.083(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.2868e-01 1.Y56 HB2 = 3.069(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.6739e-01 1.Y56 HB3 = 2.993(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.9483e-01 1.Y56 N = 120.172(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.3397e-01 1.Y57 C = 177.723(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.4307e-01 1.Y57 CA = 62.004(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.2273e-01 1.Y57 CB = 37.937(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.2199e-01 1.Y57 H = 8.421(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.8996e-01 1.Y57 HA = 3.973(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.4071e-01 1.Y57 HB2 = 3.117(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.7585e-01 1.Y57 HB3 = 3.117(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.7755e-01 1.Y57 N = 118.707(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.6598e-01 1.N58 C = 177.88(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.4481e-01 1.N58 CA = 56.777(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5104e-02 1.N58 CB = 38.58(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.4810e-01 1.N58 H = 8.305(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5570e-01 1.N58 HA = 4.353(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.7856e-01 1.N58 HB2 = 2.944(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.6555e-01 1.N58 HB3 = 2.717(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.2034e-01 1.N58 N = 117.671(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.5473e-01 1.I59 C = 178.194(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.2215e-01 1.I59 CA = 65.098(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.9309e-01 1.I59 CB = 38.1(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.9303e-01 1.I59 CG1 = 29.472(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.9427e-01 1.I59 CG2 = 17.596(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.6129e-01 1.I59 CD1 = 17.524(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.4226e-02 1.I59 H = 8.201(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.0751e-01 1.I59 HA = 3.699(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.9038e-01 1.I59 HG12 = 1.087(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.2945e-01 1.I59 HG13 = 1.087(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.0164e-01 1.I59 HG21 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I59 HG22 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I59 HG23 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I59 HD11 = 0.639(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8757e-01 1.I59 HD12 = 0.639(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8757e-01 1.I59 HD13 = 0.639(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8757e-01 1.I59 N = 121.461(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9981e-01 1.K60 C = 179.433(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.6256e-01 1.K60 CA = 59.315(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8237e-01 1.K60 CB = 31.752(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.5979e-01 1.K60 CG = 25.153(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.1596e-01 1.K60 CD = 30.119(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.8320e-01 1.K60 CE = 42.139(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.6139e-01 1.K60 H = 8.103(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.8471e-01 1.K60 HA = 4.076(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.5928e-01 1.K60 HB2 = 1.904(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.1989e-01 1.K60 HB3 = 1.904(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.4358e-01 1.K60 HG2 = 1.525(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.5107e-01 1.K60 HG3 = 1.412(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.2476e-01 1.K60 HD2 = 1.643(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.8076e-01 1.K60 HD3 = 1.643(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.4504e-01 1.K60 HE2 = 2.942(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.0782e-01 1.K60 HE3 = 2.942(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.7288e-01 1.K60 N = 120.861(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.6002e-01 1.K61 CA = 59.63(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.2315e-01 1.K61 CB = 32.281(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.7491e-01 1.K61 H = 8.297(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5846e-01 1.K61 N = 120.289(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.4003e-01 1.Q62 C = 178.509(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.5945e-01 1.Q62 CA = 59.022(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.5188e-01 1.Q62 CB = 28.992(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.1337e-01 1.Q62 CG = 34.582(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.5897e-01 1.Q62 HA = 4.083(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7084e-01 1.Q62 HB2 = 2.104(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.2899e-01 1.Q62 HB3 = 2.104(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.6418e-01 1.Q62 HG2 = 2.495(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.1689e-01 1.Q62 HG3 = 2.34(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.6311e-01 1.N63 C = 177.078(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.1247e-01 1.N63 CA = 56.001(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.9052e-01 1.N63 CB = 38.648(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8017e-01 1.N63 H = 8.289(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.3548e-01 1.N63 HA = 4.454(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.4851e-01 1.N63 HB2 = 2.824(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.6398e-01 1.N63 HB3 = 2.734(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.6133e-01 1.N63 N = 117.931(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.0422e-01 1.A64 C = 179.8(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.3348e-01 1.A64 CA = 55.326(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6958e-01 1.A64 CB = 18.15(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.3839e-01 1.A64 H = 8.132(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0977e-01 1.A64 HA = 4.105(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.2463e-01 1.A64 HB1 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A64 HB2 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A64 HB3 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A64 N = 123.439(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.5292e-01 1.E65 C = 178.561(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.8584e-01 1.E65 CA = 59.533(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.8967e-01 1.E65 CB = 29.5(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6684e-01 1.E65 CG = 36.813(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.5468e-01 1.E65 H = 8.262(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0824e-01 1.E65 HA = 3.942(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.5252e-01 1.E65 HB2 = 2.195(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.0466e-01 1.E65 HB3 = 2.051(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.9084e-01 1.E65 HG2 = 2.429(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.4896e-01 1.E65 HG3 = 2.429(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.1585e-01 1.E65 N = 117.931(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.3124e-01 1.K66 C = 178.215(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3099e-01 1.K66 CA = 59.569(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.3387e-01 1.K66 CB = 32.353(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0606e-01 1.K66 CG = 25.441(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2583e-01 1.K66 CD = 29.616(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.4358e-01 1.K66 CE = 42.355(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.7066e-01 1.K66 H = 7.974(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.1885e-01 1.K66 HA = 4.013(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.5916e-01 1.K66 HB2 = 1.918(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.8095e-01 1.K66 HB3 = 1.918(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.0973e-01 1.K66 HG2 = 1.435(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.0259e-01 1.K66 HG3 = 1.435(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.6145e-01 1.K66 HD2 = 1.668(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.9206e-01 1.K66 HD3 = 1.561(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.5929e-01 1.K66 HE2 = 2.902(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.2452e-01 1.K66 HE3 = 2.902(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.6809e-01 1.K66 N = 118.722(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3690e-01 1.Q67 C = 178.317(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.0337e-01 1.Q67 CA = 58.653(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.3037e-01 1.Q67 CB = 28.578(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.3667e-01 1.Q67 CG = 34.294(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.3046e-01 1.Q67 H = 7.924(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.1588e-01 1.Q67 HA = 4.007(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.5002e-01 1.Q67 HB2 = 2.113(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.0104e-01 1.Q67 HB3 = 2.113(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.3978e-01 1.Q67 HG2 = 2.451(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.2754e-01 1.Q67 HG3 = 2.346(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.4688e-01 1.Q67 N = 117.052(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.3050e-01 1.L68 C = 178.578(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.2254e-01 1.L68 CA = 57.866(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9167e-01 1.L68 CB = 41.984(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6233e-01 1.L68 CG = 27.168(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.2429e-01 1.L68 CD1 = 24.505(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.9244e-01 1.L68 CD2 = 24.218(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.2128e-01 1.L68 H = 7.897(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.0844e-01 1.L68 HA = 4.124(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.7666e-01 1.L68 HB2 = 1.791(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.9448e-01 1.L68 HB3 = 1.791(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.5158e-01 1.L68 HG = 1.642(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.8916e-01 1.L68 HD11 = 0.862(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8916e-01 1.L68 HD12 = 0.862(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8916e-01 1.L68 HD13 = 0.862(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8916e-01 1.L68 HD21 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L68 HD22 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L68 HD23 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L68 N = 120.216(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.7336e-01 1.L69 C = 179.137(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7821e-01 1.L69 CA = 57.895(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8549e-01 1.L69 CB = 41.937(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4273e-01 1.L69 CG = 27.096(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7390e-01 1.L69 CD1 = 25.009(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.5577e-01 1.L69 CD2 = 24.002(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.7747e-01 1.L69 H = 7.9(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.1167e-01 1.L69 HA = 4.098(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.3668e-01 1.L69 HB2 = 1.815(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.4655e-01 1.L69 HB3 = 1.815(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.1253e-01 1.L69 HG = 1.64(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.9363e-01 1.L69 HD11 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01 1.L69 HD12 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01 1.L69 HD13 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01 1.L69 HD21 = 0.873(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L69 HD22 = 0.873(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L69 HD23 = 0.873(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L69 N = 119.894(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.1419e-01 1.V70 C = 178.282(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.6120e-01 1.V70 CA = 65.307(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.2464e-01 1.V70 CB = 32.139(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.4127e-01 1.V70 CG1 = 21.986(D), Expected = 21.49, Std = 1.3600, ChiSquare = 7.1533e-01 1.V70 CG2 = 21.77(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.4373e-01 1.V70 H = 7.959(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.2128e-01 1.V70 HA = 3.77(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.6898e-01 1.V70 HB = 2.114(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.7540e-01 1.V70 HG11 = 0.918(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.3502e-01 1.V70 HG12 = 0.918(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.3502e-01 1.V70 HG13 = 0.918(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.3502e-01 1.V70 HG21 = 1.004(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6626e-01 1.V70 HG22 = 1.004(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6626e-01 1.V70 HG23 = 1.004(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6626e-01 1.V70 N = 118.561(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.6999e-01 1.A71 C = 179.625(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.7617e-01 1.A71 CA = 54.406(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.2257e-01 1.A71 CB = 18.263(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.8313e-01 1.A71 H = 7.973(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.0518e-01 1.A71 HA = 4.166(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3083e-01 1.A71 HB1 = 1.468(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4994e-01 1.A71 HB2 = 1.468(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4994e-01 1.A71 HB3 = 1.468(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.4994e-01 1.A71 N = 123.776(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.7742e-01 1.K72 C = 178.212(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3187e-01 1.K72 CA = 58.831(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9255e-01 1.K72 CB = 32.84(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.7759e-01 1.K72 CG = 25.225(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.6688e-01 1.K72 CD = 29.688(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.0026e-01 1.K72 CE = 42.355(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.7066e-01 1.K72 H = 8.234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.4154e-01 1.K72 HA = 4.083(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7084e-01 1.K72 HB2 = 1.906(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.1426e-01 1.K72 HB3 = 1.906(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.3868e-01 1.K72 HG2 = 1.52(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.6399e-01 1.K72 HG3 = 1.412(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.2476e-01 1.K72 HD2 = 1.64(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.9153e-01 1.K72 HE2 = 2.926(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.7481e-01 1.K72 HE3 = 2.926(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.3624e-01 1.K72 N = 119.235(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.3021e-01 1.E73 C = 178.578(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.8109e-01 1.E73 CA = 58.543(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.5844e-01 1.E73 CB = 29.736(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.7343e-01 1.E73 CG = 36.309(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.6719e-01 1.E73 H = 8.307(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6890e-01 1.E73 HA = 4.127(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6418e-01 1.E73 HB2 = 2.067(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.2291e-01 1.E73 HB3 = 2.067(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.3779e-01 1.E73 HG2 = 2.35(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.0324e-01 1.E73 HG3 = 2.24(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.6375e-01 1.E73 N = 119.513(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.3953e-01 1.G74 C = 175.176(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8726e-01 1.G74 CA = 46.613(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.4592e-01 1.G74 H = 8.275(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.3257e-01 1.G74 HA2 = 3.873(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.9320e-01 1.G74 HA3 = 3.873(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.4183e-01 1.G74 N = 107.427(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.6219e-01 1.A75 C = 179.154(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.0679e-01 1.A75 CA = 54.232(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.8128e-01 1.A75 CB = 18.668(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.5175e-01 1.A75 H = 8.007(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.4771e-01 1.A75 HA = 4.162(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2375e-01 1.A75 HB1 = 1.445(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A75 HB2 = 1.445(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A75 HB3 = 1.445(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01 1.A75 N = 123.205(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9437e-01 1.E76 C = 177.811(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.2941e-01 1.E76 CA = 58.259(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.5323e-01 1.E76 CB = 29.785(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.9592e-01 1.E76 CG = 36.453(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.7317e-01 1.E76 H = 8.169(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.8494e-01 1.E76 HA = 4.099(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.1265e-01 1.E76 HB2 = 2.045(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.0524e-01 1.E76 HB3 = 2.045(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.1100e-01 1.E76 HG2 = 2.345(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.2098e-01 1.E76 HG3 = 2.264(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.4926e-01 1.E76 N = 117.36(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.4153e-01 1.K77 C = 177.619(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.2449e-01 1.K77 CA = 58.343(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.2661e-01 1.K77 CB = 32.809(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9148e-01 1.K77 CG = 25.585(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.3853e-01 1.K77 CD = 29.616(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.4358e-01 1.K77 CE = 42.499(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.5767e-01 1.K77 H = 7.924(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.5752e-01 1.K77 HA = 4.075(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.5763e-01 1.K77 HB2 = 1.863(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.3989e-01 1.K77 HB3 = 1.863(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.4871e-01 1.K77 HG2 = 1.526(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.4851e-01 1.K77 HG3 = 1.427(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.8332e-01 1.K77 HD2 = 1.661(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.1668e-01 1.K77 HD3 = 1.661(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8157e-01 1.K77 HE2 = 2.954(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.5798e-01 1.K77 HE3 = 2.954(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.2587e-01 1.K77 N = 118.942(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.7606e-01 1.I78 C = 176.554(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.1387e-01 1.I78 CA = 62.277(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.0345e-01 1.I78 CB = 38.519(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.5618e-01 1.I78 CG1 = 28.076(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.2754e-01 1.I78 CG2 = 17.956(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.5410e-01 1.I78 CD1 = 13.493(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.6991e-01 1.I78 H = 7.614(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.2738e-01 1.I78 HB = 1.9(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.7903e-01 1.I78 HG12 = 1.47(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.3479e-01 1.I78 HG13 = 1.212(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.5721e-01 1.I78 HG21 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I78 HG22 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I78 HG23 = 0.864(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I78 HD11 = 0.868(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1681e-01 1.I78 HD12 = 0.868(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1681e-01 1.I78 HD13 = 0.868(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1681e-01 1.I78 N = 117.682(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.7739e-01 1.K79 C = 176.52(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.5216e-01 1.K79 CA = 57.09(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.4926e-01 1.K79 CB = 33.078(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7147e-01 1.K79 CG = 25.313(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.0815e-01 1.K79 CD = 29.582(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.6467e-01 1.K79 CE = 42.43(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.1019e-01 1.K79 H = 7.878(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.0306e-01 1.K79 HA = 4.197(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6823e-01 1.K79 HB2 = 1.816(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.8550e-01 1.K79 HB3 = 1.785(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.6763e-01 1.K79 HG2 = 1.486(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.5549e-01 1.K79 HG3 = 1.389(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.8922e-01 1.K79 HD2 = 1.641(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.8794e-01 1.K79 HD3 = 1.641(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.5216e-01 1.K79 HE2 = 2.941(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.1199e-01 1.K79 HE3 = 2.941(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.7682e-01 1.K79 N = 122.252(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.4985e-01 1.K80 C = 176.066(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.7411e-01 1.K80 CA = 56.639(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8758e-01 1.K80 CB = 33.319(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.6632e-01 1.K80 CG = 25.161(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.1047e-01 1.K80 CD = 29.488(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.2492e-01 1.K80 CE = 42.388(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.4364e-01 1.K80 H = 7.928(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6235e-01 1.K80 HA = 4.256(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.7462e-01 1.K80 HB2 = 1.835(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2587e-01 1.K80 HB3 = 1.743(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.9113e-01 1.K80 HG2 = 1.415(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6259e-01 1.K80 HG3 = 1.415(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.1643e-01 1.K80 HD2 = 1.639(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.9513e-01 1.K80 HD3 = 1.639(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.5929e-01 1.K80 HE2 = 2.953(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.6211e-01 1.K80 HE3 = 2.953(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.2977e-01 1.K80 N = 120.582(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.0121e-01 1.K81 C = 175.298(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.0222e-01 1.K81 CA = 56.839(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.5976e-01 1.K81 CB = 33.303(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.7319e-01 1.K81 CG = 24.966(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.4638e-01 1.K81 CD = 29.496(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.1969e-01 1.K81 CE = 42.444(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.9929e-01 1.K81 H = 8.082(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5715e-01 1.K81 HA = 4.248(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6012e-01 1.K81 HB2 = 1.841(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.0723e-01 1.K81 HB3 = 1.75(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.7046e-01 1.K81 HG2 = 1.415(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6259e-01 1.K81 HG3 = 1.415(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.1643e-01 1.K81 HD2 = 1.633(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.1674e-01 1.K81 HD3 = 1.633(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.8076e-01 1.K81 HE2 = 2.966(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.0870e-01 1.K81 HE3 = 2.966(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.7948e-01 1.K81 N = 122.326(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.3502e-01 1.R82 CA = 57.659(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.0035e-01 1.R82 CB = 31.838(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.3404e-01 1.R82 H = 7.827(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.9837e-01 1.R82 N = 126.984(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.2873e-02