Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.H1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> M 0.12 H 0.1 L 0.1 Q 0.1 R 0.09 K 0.08 E 0.06 C 0.06 D 0.06 F 0.05 Y 0.05 S 0.02 N 0.02 A 0.01 C Shift Assignments>> CA :: 56.07(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.19 C 0.18 Q 0.17 R 0.08 H 0.07 E 0.03 V 0.02 C Shift Assignments>> CA :: 56.83(D) CB :: 33.16(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 :: 8.53(D) HA :: 4.30(D) HB2 :: 1.81(D) HB3 :: 1.81(D) HG2 :: 1.44(D) HG3 :: 1.44(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 :: 122.47(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 L 0.24 K 0.16 F 0.1 Y 0.07 N 0.05 C 0.05 R 0.03 C Shift Assignments>> CA :: 54.87(D) CB :: 41.52 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.30(D) HA :: 4.63(D) HB2 :: 2.65(D) HB3 :: 2.65(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.43(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 C 0.27 P 0.12 K 0.03 I 0.02 Q 0.02 M 0.01 R 0.01 C Shift Assignments>> CA :: 62.02(D) CB :: 33.55(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 :: 7.96(D) HA :: 4.10(D) HB :: 2.05(D) HG11 :: 0.88(D) HG12 :: 0.88(D) HG13 :: 0.88(D) HG21 :: 0.88(D) HG22 :: 0.88(D) HG23 :: 0.88(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 :: 119.19(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.3 N 0.24 D 0.12 L 0.06 M 0.05 H 0.03 C 0.03 R 0.03 Q 0.02 K 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 174.55 CA :: 52.95 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.30(D) HA :: 4.68(D) HB2 :: 2.57 HB3 :: 2.82 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.13(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.14 S 0.14 Y 0.11 F 0.11 I 0.08 E 0.06 V 0.05 T 0.05 K 0.05 R 0.04 H 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.19 CA :: 59.47 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 :: 8.59(D) HA :: 3.96(D) HB2 :: 1.92 HB3 :: 1.92 HG2 :: 2.27 HG3 :: 2.27 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.52(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.1 E 0.1 R 0.1 Q 0.09 H 0.09 C 0.08 F 0.08 Y 0.07 M 0.07 L 0.05 S 0.05 D 0.02 I 0.01 C Shift Assignments>> C :: 176.12 CA :: 57.11(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.37(D) HA :: 4.17(D) HB2 :: 2.97(D) HB3 :: 2.97(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 114.75(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.16 C 0.13 T 0.12 V 0.11 S 0.1 F 0.09 Y 0.09 E 0.03 K 0.02 R 0.02 H 0.02 Q 0.01 M 0.01 P 0.01 C Shift Assignments>> C :: 175.58(D) CA :: 60.38(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.68(D) HA :: 4.25(D) HB2 :: 3.82(D) HB3 :: 3.82(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 :: 114.07(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.29 L 0.24 K 0.12 F 0.09 D 0.07 Y 0.06 C 0.05 G 0.02 C Shift Assignments>> C :: 170.61 CA :: 56.75(D) CB :: 42.98(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 :: 7.44(D) HA :: 4.19(D) HB2 :: 1.57(D) HB3 :: 1.70(D) HG :: 1.65 HD11 :: 0.83(D) HD12 :: 0.83(D) HD13 :: 0.83(D) HD21 :: 0.83(D) HD22 :: 0.83(D) HD23 :: 0.83(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 :: 120.75(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 C 0.19 Q 0.17 K 0.15 H 0.08 R 0.07 E 0.01 HN Overlap>> 1.Y66 1.Y66 C Shift Assignments>> CA :: 53.51 CB :: 33.24 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 :: 7.45(D) HA :: 4.68(D) HB2 :: 1.59(D) HB3 :: 1.59(D) HG2 :: 1.25(D) HG3 :: 1.25(D) HD2 :: 1.59(D) HD3 :: 1.59(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 :: 118.42(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.28 P 0.2 V 0.19 T 0.15 I 0.11 C 0.02 C Shift Assignments>> C :: 178.19(D) CA :: 64.26 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 :: 4.44 HG2 :: 1.96 HG3 :: 1.96 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.S13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.14 C 0.14 Y 0.12 F 0.12 E 0.06 I 0.06 K 0.05 R 0.05 H 0.04 V 0.04 Q 0.04 T 0.04 M 0.03 L 0.01 C Shift Assignments>> C :: 177.18(D) CA :: 59.11 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.37(D) HA :: 4.66(D) HB2 :: 4.01(D) HB3 :: 4.52(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.13(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.24 S 0.22 V 0.19 T 0.16 I 0.12 C 0.03 C Shift Assignments>> C :: 176.00(D) CA :: 63.50(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 :: 7.76(D) HA :: 4.00(D) HB :: 1.80(D) HG12 :: 1.24(D) HG13 :: 1.62(D) HG21 :: 0.96(D) HG22 :: 0.96(D) HG23 :: 0.96(D) HD11 :: 0.64(D) HD12 :: 0.64(D) HD13 :: 0.64(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 :: 124.20(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.19 D 0.16 A 0.15 L 0.09 M 0.07 H 0.05 R 0.04 Q 0.04 C 0.04 K 0.03 F 0.02 E 0.02 Y 0.02 C Shift Assignments>> C :: 175.42(D) CA :: 53.91(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.43(D) HA :: 5.10(D) HB2 :: 2.35(D) HB3 :: 2.87(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.92(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.75 C 0.09 P 0.04 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 176.18(D) CA :: 47.59(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.94(D) HA2 :: 3.75(D) HA3 :: 4.67(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.23(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.23 T 0.23 V 0.21 P 0.08 C 0.07 S 0.04 F 0.03 Y 0.03 C Shift Assignments>> C :: 175.52(D) CA :: 61.86(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.44(D) HA :: 4.45(D) HG21 :: 1.28(D) HG22 :: 1.28(D) HG23 :: 1.28(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.87(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 L 0.06 C 0.04 M 0.01 C Shift Assignments>> C :: 175.11(D) CA :: 51.74(D) CB :: 20.86(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.26(D) HA :: 4.58(D) HB1 :: 1.45(D) HB2 :: 1.45(D) HB3 :: 1.45(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.32(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 C 0.28 P 0.09 I 0.05 K 0.01 Q 0.01 C Shift Assignments>> C :: 175.09(D) CA :: 62.67(D) CB :: 34.14(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 :: 7.83(D) HA :: 4.01(D) HB :: 1.92(D) HG11 :: 0.86(D) HG12 :: 0.86(D) HG13 :: 0.86(D) HG21 :: 0.94(D) HG22 :: 0.94(D) HG23 :: 0.94(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 :: 118.39(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C20 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.51(D) HA :: 5.06(D) HB2 :: 2.57(D) HB3 :: 3.04(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 127.15(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K21 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> HA :: 4.61(D) HB2 :: 1.82(D) HB3 :: 1.82(D) HG2 :: 1.28(D) HG3 :: 1.40(D) HD2 :: 1.64(D) HD3 :: 1.64(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) 1.N22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.16 L 0.12 M 0.09 N 0.08 H 0.08 Q 0.07 R 0.07 A 0.06 K 0.05 C 0.05 E 0.04 F 0.03 Y 0.03 S 0.01 HN Overlap>> 1.C68 1.C68 C Shift Assignments>> C :: 175.10(D) CA :: 54.87(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 :: 8.66(D) HA :: 4.87(D) HB2 :: 2.72(D) HB3 :: 2.81(D) HD21 :: 7.37(D) HD22 :: 7.45(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 :: 123.55(D) ND2 :: 114.58(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.14 S 0.14 Y 0.11 F 0.11 I 0.08 E 0.06 V 0.05 T 0.05 K 0.05 R 0.04 H 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> CA :: 59.43(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 :: 7.91(D) HA :: 4.71(D) HB :: 1.94 HG12 :: 0.83 HG13 :: 0.95 HG21 :: 0.71 HG22 :: 0.71 HG23 :: 0.71 HD11 :: 0.55 HD12 :: 0.55 HD13 :: 0.55 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.84(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P24 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> HA :: 4.32(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> C :: 176.58(D) CA :: 46.75(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.81(D) HA2 :: 3.87(D) HA3 :: 4.05(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.69(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.17 N 0.12 L 0.11 A 0.1 M 0.08 H 0.07 Q 0.06 R 0.06 K 0.04 C 0.04 E 0.03 F 0.03 Y 0.02 HN Overlap>> 1.C59 1.C59 C Shift Assignments>> CA :: 54.39(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.27(D) HA :: 4.87(D) HB2 :: 2.44(D) HB3 :: 2.54(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.13(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.11 K 0.1 Q 0.1 H 0.1 E 0.09 M 0.08 C 0.07 F 0.07 Y 0.06 L 0.06 S 0.04 D 0.03 C Shift Assignments>> CA :: 56.79(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.75(D) HA :: 5.28 HB2 :: 2.97 HB3 :: 2.97 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.41(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E28 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate C Shift Assignments>> C :: 174.07(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.03(D) HA :: 4.36(D) HB2 :: 1.82(D) HB3 :: 1.82(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 :: 119.53(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C29 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.14(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.16(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.13 M 0.11 H 0.1 Q 0.09 R 0.08 D 0.08 K 0.07 E 0.06 C 0.06 F 0.04 Y 0.04 N 0.03 A 0.02 S 0.02 C Shift Assignments>> C :: 174.87(D) CA :: 55.74 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.43(D) HA :: 4.54 HB2 :: 1.84 HB3 :: 1.96 HG2 :: 2.08 HG3 :: 2.21 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.98(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.28 N 0.24 D 0.13 L 0.07 M 0.05 H 0.04 C 0.03 R 0.03 Q 0.03 K 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> CA :: 53.18(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.65(D) HA :: 5.28 HB2 :: 2.55(D) HB3 :: 2.95 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.04(D) Ave N Shift Values>> N :: 120.17(4.64) 1.P32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.42 P 0.32 C 0.19 K 0.01 R 0.01 C Shift Assignments>> C :: 174.86(D) CA :: 62.54(D) CB :: 32.48(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 :: 4.56(D) HB2 :: 1.82(D) HD2 :: 3.07(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 E 0.17 R 0.14 H 0.14 Q 0.12 K 0.09 M 0.04 I 0.04 V 0.02 C Shift Assignments>> C :: 177.39(D) CA :: 58.60(D) CB :: 30.04(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 :: 8.39(D) HA :: 4.17(D) HB2 :: 1.91(D) HB3 :: 2.08(D) HG2 :: 2.42(D) HG3 :: 2.42(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 :: 119.92(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.45(D) CA :: 45.09(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.84(D) HA2 :: 3.42(D) HA3 :: 4.37(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.00(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.22 L 0.21 R 0.16 F 0.12 D 0.09 Y 0.08 C 0.06 I 0.01 C Shift Assignments>> C :: 174.13(D) CA :: 56.89(D) CB :: 42.34(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.31(D) HA :: 5.17(D) HB2 :: 2.54(D) HB3 :: 3.10(D) HD1 :: 6.80(D) HD2 :: 6.80(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.95(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 G 0.33 R 0.14 K 0.01 C Shift Assignments>> C :: 175.40(D) CA :: 54.67(D) CB :: 34.65(D) CG :: 27.36(D) CD :: 44.11(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 :: 9.41(D) HA :: 4.76(D) HB2 :: 1.72(D) HB3 :: 1.72(D) HG2 :: 1.59(D) HG3 :: 1.59(D) HD2 :: 3.19(D) HD3 :: 3.19(D) HE :: 7.15(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.42(D) NE :: 84.13(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.Y37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 I 0.26 F 0.24 C 0.17 E 0.01 L 0.01 C Shift Assignments>> C :: 174.42(D) CA :: 59.70(D) CB :: 38.88(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.12(D) HA :: 4.50(D) HB2 :: 2.88(D) HB3 :: 2.88(D) HD1 :: 6.73(D) HD2 :: 6.73(D) HE1 :: 6.59(D) HE2 :: 6.59(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 127.38(D) Ave N Shift Values>> N :: 120.52(4.2) 1.N38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.51 D 0.25 L 0.06 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 174.81(D) CA :: 52.05(D) CB :: 39.59(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 :: 8.29(D) HA :: 4.67(D) HB2 :: 2.28(D) HB3 :: 2.28(D) HD21 :: 6.78(D) HD22 :: 7.90(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 :: 128.83(D) ND2 :: 113.52(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.26 L 0.17 K 0.17 F 0.14 Y 0.09 C 0.07 D 0.04 G 0.01 I 0.01 C Shift Assignments>> C :: 178.03(D) CA :: 58.03(D) CB :: 42.76(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 :: 8.35(D) HA :: 3.79(D) HB2 :: 1.74(D) HB3 :: 1.74(D) HD11 :: 1.04(D) HD12 :: 1.04(D) HD13 :: 1.04(D) HD21 :: 1.04(D) HD22 :: 1.04(D) HD23 :: 1.04(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.40(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 K 0.17 M 0.11 V 0.11 R 0.1 H 0.08 Q 0.08 E 0.06 C Shift Assignments>> C :: 177.96(D) CA :: 58.85(D) CB :: 32.56(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 :: 8.10(D) HA :: 4.11(D) HB2 :: 1.87(D) HB3 :: 1.87(D) HG2 :: 1.40(D) HG3 :: 1.50(D) HD2 :: 1.72(D) HD3 :: 1.72(D) HE2 :: 3.10(D) HE3 :: 3.10(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 :: 117.43(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.63(D) CA :: 57.95(D) CB :: 64.53(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.46(D) HA :: 4.35(D) HB2 :: 3.58(D) HB3 :: 3.96(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.49(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.18 H 0.17 C 0.16 R 0.16 Q 0.15 M 0.06 K 0.05 I 0.02 V 0.01 C Shift Assignments>> C :: 174.84(D) CA :: 57.49(D) CB :: 30.03(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.00(D) HA :: 3.83(D) HB2 :: 2.12(D) HB3 :: 2.12(D) HG2 :: 1.38(D) HG3 :: 1.38(D) HD2 :: 1.74(D) HD3 :: 1.74(D) HE2 :: 3.09(D) HE3 :: 3.09(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.65(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.77 T 0.22 C Shift Assignments>> C :: 172.78(D) CA :: 56.73(D) CB :: 66.84(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.20(D) HA :: 4.90(D) HB2 :: 3.71(D) HB3 :: 3.71(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 :: 109.47(D) Ave N Shift Values>> N :: 116.28(3.52) 1.C44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.24 L 0.23 K 0.16 F 0.11 Y 0.08 C 0.05 N 0.05 R 0.02 C Shift Assignments>> C :: 174.30(D) CA :: 55.24(D) CB :: 41.38(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.63(D) HA :: 5.16(D) HB2 :: 2.76(D) HB3 :: 2.76(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.70(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 Q 0.18 K 0.17 C 0.17 H 0.08 R 0.08 E 0.02 C Shift Assignments>> C :: 175.71(D) CA :: 54.56(D) CB :: 33.20(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.16(D) HA :: 4.88(D) HB2 :: 1.96(D) HB3 :: 2.11(D) HG2 :: 2.25(D) HG3 :: 2.25(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.19(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.31 L 0.29 D 0.1 K 0.07 F 0.06 C 0.05 Y 0.04 G 0.03 C Shift Assignments>> C :: 176.18(D) CA :: 55.82(D) CB :: 43.23(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.05(D) HA :: 3.98(D) HB2 :: 2.28(D) HB3 :: 2.39(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.87(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.45 F 0.2 Y 0.18 C 0.15 C Shift Assignments>> C :: 174.26(D) CA :: 61.93(D) CB :: 40.22(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 :: 7.70(D) HA :: 3.63(D) HG12 :: 1.31(D) HG13 :: 1.31(D) HG21 :: 0.62(D) HG22 :: 0.62(D) HG23 :: 0.62(D) HD11 :: 0.49(D) HD12 :: 0.49(D) HD13 :: 0.49(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 :: 128.00(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.62 D 0.18 C 0.07 L 0.04 F 0.03 Y 0.03 C Shift Assignments>> C :: 176.68(D) CA :: 51.14(D) CB :: 39.20(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.95(D) HA :: 4.81(D) HB2 :: 2.88(D) HB3 :: 2.88(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.77(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 P 0.27 C 0.17 R 0.03 K 0.01 E 0.01 Q 0.01 H 0.01 C Shift Assignments>> C :: 178.36(D) CA :: 61.88(D) CB :: 27.48(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.20(D) HA :: 3.32(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 :: 125.99(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 Q 0.22 C 0.19 K 0.16 H 0.05 R 0.05 E 0.01 C Shift Assignments>> C :: 179.11(D) CA :: 54.12(D) CB :: 33.77(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.72(D) HA :: 4.55(D) HB2 :: 3.29(D) HB3 :: 3.29(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 114.24(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.34(D) CA :: 60.47(D) CB :: 63.66(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.53(D) HA :: 4.37(D) HB2 :: 3.88(D) HB3 :: 3.88(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 :: 117.80(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 K 0.16 H 0.16 E 0.13 R 0.13 C 0.12 M 0.04 L 0.01 I 0.01 C Shift Assignments>> C :: 175.35(D) CA :: 55.87(D) CB :: 29.24(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 :: 7.05(D) HA :: 4.35(D) HB2 :: 1.56(D) HB3 :: 2.00(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 :: 118.96(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.25 C 0.21 E 0.17 Y 0.11 M 0.08 F 0.07 D 0.02 K 0.01 I 0.01 C Shift Assignments>> C :: 175.09(D) CA :: 54.71(D) CB :: 37.02(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.86(D) HA :: 4.54(D) HB2 :: 2.72(D) HB3 :: 2.98(D) HD21 :: 6.70(D) HD22 :: 7.43(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 :: 114.18(D) ND2 :: 112.31(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 C 0.19 M 0.18 Q 0.14 R 0.09 H 0.08 E 0.04 V 0.03 C Shift Assignments>> C :: 176.43(D) CA :: 57.07(D) CB :: 32.91(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.29(D) HA :: 4.26(D) HB2 :: 2.07(D) HB3 :: 2.17(D) HG2 :: 1.80(D) HG3 :: 1.80(D) HE1 :: 1.48(D) HE2 :: 1.48(D) HE3 :: 1.48(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 114.78(D) Ave N Shift Values>> N :: 120.09(3.57) 1.C55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.61 D 0.15 C 0.08 F 0.04 Y 0.04 L 0.03 C Shift Assignments>> C :: 174.90(D) CA :: 52.26(D) CB :: 38.73(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.00(D) HA :: 4.93(D) HB2 :: 2.33(D) HB3 :: 3.56(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.61(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A56 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate C Shift Assignments>> C :: 178.92(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.01(D) HA :: 4.12(D) HB1 :: 1.52(D) HB2 :: 1.52(D) HB3 :: 1.52(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.21(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 H 0.17 E 0.15 R 0.14 K 0.13 C 0.13 M 0.05 I 0.01 C Shift Assignments>> C :: 174.34(D) CA :: 56.33(D) CB :: 29.66(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 :: 8.65(D) HA :: 4.50(D) HB2 :: 2.11(D) HB3 :: 2.11(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 :: 115.91(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 R 0.29 D 0.12 K 0.05 F 0.05 G 0.05 C 0.04 Y 0.03 C Shift Assignments>> C :: 174.92(D) CA :: 55.11(D) CB :: 43.33(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 :: 7.34(D) HA :: 4.50(D) HB2 :: 1.44(D) HB3 :: 1.44(D) HG :: 1.30(D) HD11 :: 0.76(D) HD12 :: 0.76(D) HD13 :: 0.76(D) HD21 :: 1.08(D) HD22 :: 1.08(D) HD23 :: 1.08(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.28(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 K 0.21 D 0.18 F 0.11 Y 0.08 R 0.06 C 0.05 N 0.02 HN Overlap>> 1.D26 1.D26 C Shift Assignments>> C :: 173.59(D) CA :: 55.84(D) CB :: 41.77(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.19(D) HA :: 5.63(D) HB2 :: 2.81(D) HB3 :: 2.81(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.07(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 V 0.27 I 0.23 Y 0.04 E 0.03 F 0.01 K 0.01 C Shift Assignments>> C :: 173.92(D) CA :: 62.41(D) CB :: 35.45(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 :: 9.49(D) HA :: 4.48(D) HB :: 2.22(D) HG11 :: 1.07(D) HG12 :: 1.07(D) HG13 :: 1.07(D) HG21 :: 1.07(D) HG22 :: 1.07(D) HG23 :: 1.07(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 :: 130.13(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 L 0.25 K 0.11 N 0.09 F 0.05 C 0.04 R 0.04 Y 0.04 C Shift Assignments>> C :: 173.78(D) CA :: 53.23(D) CB :: 41.72(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.00(D) HA :: 5.07(D) HB2 :: 2.66(D) HB3 :: 2.66(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 :: 125.26(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 C 0.21 F 0.16 E 0.12 N 0.11 I 0.04 D 0.04 M 0.03 L 0.01 C Shift Assignments>> CA :: 56.24(D) CB :: 37.74(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.37(D) HB2 :: 2.96(D) HB3 :: 2.96(D) HD1 :: 6.67(D) HD2 :: 6.67(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.89(D) Ave N Shift Values>> N :: 120.52(4.2) 1.P63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.46 V 0.37 C 0.11 I 0.03 C Shift Assignments>> C :: 176.85(D) CA :: 64.16(D) CB :: 31.46(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 :: 4.15(D) HD2 :: 3.78(D) HD3 :: 3.78(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 HN Overlap>> 1.G72 1.Y69 1.G72 1.Y69 C Shift Assignments>> C :: 174.38(D) CA :: 47.02(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.57(D) HA2 :: 3.27(D) HA3 :: 4.39(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.11(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.53(D) CA :: 46.30(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.75(D) HA2 :: 3.61(D) HA3 :: 4.20(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.41(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.23 C 0.19 I 0.1 E 0.05 D 0.03 N 0.03 L 0.02 M 0.01 HN Overlap>> 1.K11 1.K11 C Shift Assignments>> C :: 173.18(D) CA :: 57.50(D) CB :: 38.37(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.50(D) HA :: 4.75(D) HB2 :: 3.78(D) HB3 :: 3.78(D) HD1 :: 6.66(D) HD2 :: 6.66(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.36(D) Ave N Shift Values>> N :: 120.52(4.2) 1.T67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.60(D) CA :: 62.68(D) CB :: 72.75(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.22(D) HA :: 4.29(D) HB :: 3.86(D) HG21 :: 1.03(D) HG22 :: 1.03(D) HG23 :: 1.03(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.54(D) Ave N Shift Values>> N :: 115.42(4.75) 1.C68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.66 C 0.14 D 0.05 Y 0.04 F 0.03 M 0.02 E 0.02 HN Overlap>> 1.N22 1.N22 C Shift Assignments>> C :: 173.84(D) CA :: 51.90(D) CB :: 37.44(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.71(D) HA :: 5.78(D) HB2 :: 2.85(D) HB3 :: 3.63(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.56(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.11 K 0.1 R 0.09 C 0.09 F 0.09 Y 0.08 H 0.08 Q 0.08 M 0.06 S 0.05 L 0.05 D 0.02 I 0.01 HN Overlap>> 1.G64 1.G72 1.G64 1.G72 C Shift Assignments>> C :: 175.17(D) CA :: 57.32(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.60(D) HA :: 4.80(D) HB2 :: 2.79(D) HB3 :: 3.14(D) HD1 :: 6.99(D) HD2 :: 6.99(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 116.14(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.68 L 0.19 C 0.04 R 0.03 D 0.02 F 0.01 C Shift Assignments>> C :: 173.47(D) CA :: 54.40(D) CB :: 45.19(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.92(D) HA :: 4.98(D) HB2 :: 2.55(D) HB3 :: 2.55(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.19(D) Ave N Shift Values>> N :: 120.17(4.64) 1.D71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.17 D 0.16 A 0.14 L 0.1 M 0.07 H 0.06 Q 0.05 R 0.05 C 0.04 K 0.04 E 0.02 F 0.02 Y 0.02 C Shift Assignments>> C :: 177.07(D) CA :: 54.07(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.64(D) HA :: 4.67(D) HB2 :: 2.45(D) HB3 :: 3.04(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.70(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 HN Overlap>> 1.G64 1.G64 1.Y69 1.Y69 C Shift Assignments>> C :: 177.70(D) CA :: 47.31(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.63(D) HA2 :: 4.28(D) HA3 :: 4.28(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.20(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 K 0.15 R 0.13 M 0.12 H 0.1 E 0.09 V 0.09 Q 0.04 C Shift Assignments>> C :: 178.38(D) CA :: 58.70(D) CB :: 31.99(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 :: 8.38(D) HA :: 4.24(D) HB2 :: 2.09(D) HB3 :: 2.09(D) HG2 :: 1.53(D) HG3 :: 1.53(D) HD2 :: 1.93(D) HD3 :: 1.93(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.73(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.12 L 0.11 H 0.1 Q 0.1 R 0.09 K 0.08 D 0.07 E 0.06 C 0.06 F 0.05 Y 0.04 N 0.02 S 0.02 A 0.02 C Shift Assignments>> C :: 175.85(D) CA :: 55.94(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 :: 7.33(D) HA :: 4.43(D) HB2 :: 2.29(D) HB3 :: 2.29(D) HG2 :: 1.37(D) HG3 :: 1.37(D) HD2 :: 1.79(D) HD3 :: 1.79(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 :: 117.00(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.51(D) CA :: 46.08(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.63(D) HA2 :: 3.68(D) HA3 :: 4.00(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.23(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.35 L 0.23 F 0.09 C 0.07 K 0.06 Y 0.06 G 0.06 D 0.04 C Shift Assignments>> C :: 175.29(D) CA :: 57.37(D) CB :: 43.44(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.45(D) HA :: 5.31(D) HB2 :: 2.77(D) HB3 :: 2.77(D) HD1 :: 7.08(D) HD2 :: 7.08(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.08(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.17 L 0.11 N 0.09 M 0.09 A 0.07 H 0.07 Q 0.06 R 0.06 K 0.05 C 0.05 E 0.03 F 0.03 Y 0.03 C Shift Assignments>> C :: 174.42(D) CA :: 54.69(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.26(D) HA :: 4.60(D) HB2 :: 1.69(D) HB3 :: 1.79(D) HG2 :: 0.81(D) HG3 :: 0.81(D) HD2 :: 1.33(D) HD3 :: 1.33(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 :: 118.90(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.34 L 0.28 G 0.07 F 0.07 D 0.06 C 0.06 Y 0.04 K 0.04 C Shift Assignments>> C :: 177.14(D) CA :: 56.47(D) CB :: 43.62(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 :: 8.45(D) HA :: 4.71(D) HB2 :: 1.76(D) HB3 :: 1.76(D) HG :: 1.32(D) HD11 :: 0.71(D) HD12 :: 0.71(D) HD13 :: 0.71(D) HD21 :: 0.76(D) HD22 :: 0.76(D) HD23 :: 0.76(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.33(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 L 0.09 C 0.05 M 0.01 C Shift Assignments>> C :: 178.61(D) CA :: 51.81(D) CB :: 21.12(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.55(D) HA :: 4.39(D) HB1 :: 1.45(D) HB2 :: 1.45(D) HB3 :: 1.45(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.38(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 K 0.16 E 0.14 Q 0.13 H 0.11 I 0.1 R 0.09 M 0.01 L 0.01 C Shift Assignments>> C :: 176.60(D) CA :: 58.77(D) CB :: 28.79(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 :: 8.71(D) HA :: 4.04(D) HB2 :: 2.38(D) HB3 :: 2.46(D) HG2 :: 2.12(D) HG3 :: 2.12(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 :: 119.40(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 N 0.18 L 0.15 F 0.13 Y 0.11 C 0.07 K 0.02 C Shift Assignments>> C :: 176.31(D) CA :: 54.59(D) CB :: 40.22(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.62(D) HA :: 4.37(D) HB2 :: 2.68(D) HB3 :: 3.04(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.32(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Q82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.1 E 0.1 Y 0.1 C 0.1 K 0.09 R 0.08 H 0.07 S 0.07 Q 0.07 M 0.06 L 0.04 D 0.01 I 0.01 V 0.01 C Shift Assignments>> C :: 174.63(D) CA :: 57.67(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 :: 8.24(D) HA :: 3.72(D) HB2 :: 2.28(D) HB3 :: 2.41(D) HG2 :: 1.79(D) HG3 :: 1.79(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 :: 111.65(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 E 0.21 Y 0.2 F 0.13 I 0.12 M 0.03 K 0.01 C Shift Assignments>> CA :: 58.32(D) CB :: 37.13(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 :: 8.47(D) HA :: 4.76(D) HB2 :: 2.02(D) HB3 :: 2.02(D) HG2 :: 1.41(D) HG3 :: 1.41(D) HD2 :: 1.59(D) HD3 :: 1.59(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 :: 117.81(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.15 C 0.13 Y 0.12 F 0.12 E 0.07 K 0.06 R 0.05 H 0.05 I 0.04 Q 0.04 M 0.03 V 0.03 T 0.02 L 0.02 C Shift Assignments>> C :: 172.50(D) CA :: 58.81(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.69(D) HA :: 4.49(D) HB2 :: 3.92(D) HB3 :: 3.92(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) 1.C85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 G 0.32 R 0.16 D 0.08 C 0.04 F 0.02 Y 0.01 C Shift Assignments>> C :: 174.01(D) CA :: 53.73(D) CB :: 44.21(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.37(D) HA :: 5.50(D) HB2 :: 2.52(D) HB3 :: 2.69(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.67(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.17 L 0.11 N 0.11 A 0.09 M 0.09 H 0.07 Q 0.06 R 0.06 K 0.05 C 0.04 E 0.03 F 0.03 Y 0.02 C Shift Assignments>> C :: 175.25(D) CA :: 54.53(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.45(D) HA :: 4.88(D) HB2 :: 1.98(D) HB3 :: 1.98(D) HG2 :: 2.15(D) HG3 :: 2.15(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.08(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.47 P 0.27 C 0.19 K 0.01 C Shift Assignments>> C :: 176.62(D) CA :: 62.70(D) CB :: 33.01(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.51(D) HA :: 4.13(D) HB :: 1.91(D) HG11 :: 0.79(D) HG12 :: 0.79(D) HG13 :: 0.79(D) HG21 :: 0.79(D) HG22 :: 0.79(D) HG23 :: 0.79(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 :: 121.75(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 P 0.27 C 0.18 K 0.01 I 0.01 C Shift Assignments>> C :: 175.21(D) CA :: 62.96(D) CB :: 33.12(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 :: 8.12(D) HA :: 4.02(D) HB :: 1.96(D) HG11 :: 0.86(D) HG12 :: 0.86(D) HG13 :: 0.86(D) HG21 :: 0.86(D) HG22 :: 0.86(D) HG23 :: 0.86(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 :: 124.97(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.96 T 0.03 C Shift Assignments>> CA :: 60.14(D) CB :: 65.22(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.83(D) HA :: 4.25(D) HB2 :: 3.80(D) HB3 :: 3.80(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 :: 125.25(D) Ave N Shift Values>> N :: 116.28(3.52) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 1 #Clerical: 88 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 82 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 89 #Suspicious: 0 C Shift Results: #Consistent: 12 #Duplicate: 196 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 29 #Duplicate: 459 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 85 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M2 CA = 56.07(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.8569e-01 1.K3 CA = 56.83(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.5650e-01 1.K3 CB = 33.16(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3533e-01 1.K3 H = 8.53(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.7094e-01 1.K3 HA = 4.30(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4564e-01 1.K3 HB2 = 1.81(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.0448e-01 1.K3 HB3 = 1.81(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.9544e-01 1.K3 HG2 = 1.44(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K3 HG3 = 1.44(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.4789e-01 1.K3 N = 122.47(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0643e-01 1.D4 CA = 54.87(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.2934e-01 1.D4 H = 8.30(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8624e-01 1.D4 HA = 4.63(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0052e-01 1.D4 HB2 = 2.65(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8775e-01 1.D4 HB3 = 2.65(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.7151e-01 1.D4 N = 121.43(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.3986e-01 1.V5 CA = 62.02(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.6947e-01 1.V5 CB = 33.55(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.4688e-01 1.V5 H = 7.96(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.2234e-01 1.V5 HA = 4.10(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.7669e-01 1.V5 HB = 2.05(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.2684e-01 1.V5 HG11 = 0.88(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V5 HG12 = 0.88(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V5 HG13 = 0.88(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V5 HG21 = 0.88(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.7510e-01 1.V5 HG22 = 0.88(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.7510e-01 1.V5 HG23 = 0.88(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.7510e-01 1.V5 N = 119.19(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6755e-01 1.D6 H = 8.30(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8624e-01 1.D6 HA = 4.68(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.7852e-01 1.D6 N = 124.13(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.6729e-01 1.E7 H = 8.59(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.5945e-01 1.E7 HA = 3.96(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.7937e-01 1.E7 N = 124.52(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.6859e-01 1.C8 CA = 57.11(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.2082e-01 1.C8 H = 8.37(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.7619e-01 1.C8 HA = 4.17(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.7298e-01 1.C8 HB2 = 2.97(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.8187e-01 1.C8 HB3 = 2.97(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.6193e-01 1.C8 N = 114.75(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.4276e-01 1.S9 C = 175.58(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.7675e-01 1.S9 CA = 60.38(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.2259e-01 1.S9 H = 7.68(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0918e-01 1.S9 HA = 4.25(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.6529e-01 1.S9 HB2 = 3.82(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.1033e-01 1.S9 HB3 = 3.82(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1153e-01 1.S9 N = 114.07(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3011e-01 1.L10 CA = 56.75(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.9575e-01 1.L10 CB = 42.98(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.2155e-01 1.L10 H = 7.44(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.2422e-01 1.L10 HA = 4.19(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8209e-01 1.L10 HB2 = 1.57(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.0635e-01 1.L10 HB3 = 1.70(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.1707e-01 1.L10 HD11 = 0.83(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7510e-01 1.L10 HD12 = 0.83(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7510e-01 1.L10 HD13 = 0.83(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7510e-01 1.L10 HD21 = 0.83(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3022e-01 1.L10 HD22 = 0.83(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3022e-01 1.L10 HD23 = 0.83(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3022e-01 1.L10 N = 120.75(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.7594e-01 1.K11 H = 7.45(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.1745e-01 1.K11 HA = 4.68(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.5143e-01 1.K11 HB2 = 1.59(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.4725e-01 1.K11 HB3 = 1.59(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.7851e-01 1.K11 HG2 = 1.25(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.4441e-01 1.K11 HG3 = 1.25(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.2098e-01 1.K11 HD2 = 1.59(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.2757e-01 1.K11 HD3 = 1.59(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6375e-01 1.K11 N = 118.42(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.8542e-01 1.P12 C = 178.19(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.4026e-01 1.S13 C = 177.18(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.3665e-01 1.S13 H = 8.37(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7876e-01 1.S13 HA = 4.66(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.5271e-01 1.S13 HB2 = 4.01(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.0306e-01 1.S13 HB3 = 4.52(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.3084e-02 1.S13 N = 113.13(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.7085e-01 1.I14 C = 176.00(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.3773e-01 1.I14 CA = 63.50(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.8067e-01 1.I14 H = 7.76(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.4445e-01 1.I14 HA = 4.00(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.4789e-01 1.I14 HB = 1.80(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.4502e-01 1.I14 HG12 = 1.24(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.2034e-01 1.I14 HG13 = 1.62(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.9428e-01 1.I14 HG21 = 0.96(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.8162e-01 1.I14 HG22 = 0.96(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.8162e-01 1.I14 HG23 = 0.96(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.8162e-01 1.I14 HD11 = 0.64(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9030e-01 1.I14 HD12 = 0.64(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9030e-01 1.I14 HD13 = 0.64(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9030e-01 1.I14 N = 124.20(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.2205e-01 1.C15 C = 175.42(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.2038e-01 1.C15 CA = 53.91(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.8740e-01 1.C15 H = 8.43(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.5239e-01 1.C15 HA = 5.10(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.2371e-01 1.C15 HB2 = 2.35(D), Expected = 2.96, Std = 0.4400, ChiSquare = 1.6564e-01 1.C15 HB3 = 2.87(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.6532e-01 1.C15 N = 117.92(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.2774e-01 1.G16 C = 176.18(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.1918e-01 1.G16 CA = 47.59(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4595e-02 1.G16 H = 7.94(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.4851e-01 1.G16 HA2 = 3.75(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.5211e-01 1.G16 HA3 = 4.67(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.7427e-02 1.G16 N = 108.23(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0982e-01 1.T17 C = 175.52(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.7765e-01 1.T17 CA = 61.86(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.8945e-01 1.T17 H = 8.44(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.4701e-01 1.T17 HA = 4.45(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.8338e-01 1.T17 HG21 = 1.28(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T17 HG22 = 1.28(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T17 HG23 = 1.28(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T17 N = 116.87(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.6017e-01 1.A18 C = 175.11(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.1693e-01 1.A18 CA = 51.74(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.7952e-01 1.A18 CB = 20.86(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.1205e-01 1.A18 H = 8.26(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.2034e-01 1.A18 HA = 4.58(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.6706e-01 1.A18 HB1 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A18 HB2 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A18 HB3 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A18 N = 126.32(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.8273e-01 1.V19 C = 175.09(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.8029e-01 1.V19 CA = 62.67(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4982e-01 1.V19 CB = 34.14(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.3087e-01 1.V19 H = 7.83(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.9236e-01 1.V19 HA = 4.01(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.5630e-01 1.V19 HB = 1.92(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5127e-01 1.V19 HG11 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V19 HG12 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V19 HG13 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V19 HG21 = 0.94(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1707e-01 1.V19 HG22 = 0.94(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1707e-01 1.V19 HG23 = 0.94(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.1707e-01 1.V19 N = 118.39(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.4470e-01 1.C20 H = 8.51(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.5786e-01 1.C20 HA = 5.06(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.6706e-01 1.C20 HB2 = 2.57(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.7542e-01 1.C20 HB3 = 3.04(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.4436e-01 1.C20 N = 127.15(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.3250e-01 1.K21 HA = 4.61(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.3968e-01 1.K21 HB2 = 1.82(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.7288e-01 1.K21 HB3 = 1.82(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.6700e-01 1.K21 HG2 = 1.28(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.2923e-01 1.K21 HG3 = 1.40(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.5827e-01 1.K21 HD2 = 1.64(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.9153e-01 1.K21 HD3 = 1.64(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.5573e-01 1.N22 C = 175.10(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2434e-01 1.N22 CA = 54.87(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.7929e-01 1.N22 H = 8.66(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.1150e-01 1.N22 HA = 4.87(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.7851e-01 1.N22 HB2 = 2.72(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.7157e-01 1.N22 HB3 = 2.81(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.5573e-01 1.N22 HD21 = 7.37(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.6676e-01 1.N22 HD22 = 7.45(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.2696e-01 1.N22 N = 123.55(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.5163e-01 1.N22 ND2 = 114.58(D), Expected = 112.75, Std = 2.2300, ChiSquare = 4.1186e-01 1.I23 CA = 59.43(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.1597e-01 1.I23 H = 7.91(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.8636e-01 1.I23 HA = 4.71(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.4393e-01 1.I23 N = 119.84(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.0506e-01 1.P24 HA = 4.32(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.0845e-01 1.G25 C = 176.58(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.4945e-01 1.G25 CA = 46.75(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.9613e-01 1.G25 H = 8.81(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.6023e-01 1.G25 HA2 = 3.87(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.8695e-01 1.G25 HA3 = 4.05(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.8518e-01 1.G25 N = 114.69(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.9458e-01 1.D26 CA = 54.39(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.8251e-01 1.D26 H = 8.27(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.4502e-01 1.D26 HA = 4.87(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.8157e-01 1.D26 HB2 = 2.44(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.8151e-01 1.D26 HB3 = 2.54(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.6823e-01 1.D26 N = 121.13(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.0104e-01 1.F27 CA = 56.79(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.1571e-01 1.F27 H = 8.75(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.8805e-01 1.F27 N = 117.41(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.6706e-01 1.E28 C = 174.07(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.5103e-01 1.E28 H = 9.03(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.3545e-01 1.E28 HA = 4.36(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.8847e-01 1.E28 HB2 = 1.82(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.4090e-01 1.E28 HB3 = 1.82(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.5983e-01 1.E28 N = 119.53(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.4322e-01 1.C29 H = 8.14(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.0905e-01 1.C29 N = 120.16(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.9828e-01 1.E30 C = 174.87(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.0506e-01 1.E30 H = 9.43(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.2265e-02 1.E30 N = 123.98(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.4153e-01 1.C31 CA = 53.18(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.2416e-01 1.C31 H = 8.65(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.9797e-01 1.C31 HB2 = 2.55(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.5143e-01 1.C31 N = 122.04(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.8694e-01 1.P32 C = 174.86(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.1070e-01 1.P32 CA = 62.54(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.0325e-01 1.P32 CB = 32.48(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.9341e-01 1.P32 HA = 4.56(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.2778e-01 1.P32 HB2 = 1.82(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.5757e-01 1.P32 HD2 = 3.07(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.7491e-02 1.E33 C = 177.39(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.8973e-01 1.E33 CA = 58.60(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.4025e-01 1.E33 CB = 30.04(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8608e-01 1.E33 H = 8.39(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.1900e-01 1.E33 HA = 4.17(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.4530e-01 1.E33 HB2 = 1.91(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.0041e-01 1.E33 HB3 = 2.08(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.9557e-01 1.E33 HG2 = 2.42(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.7505e-01 1.E33 HG3 = 2.42(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.3968e-01 1.E33 N = 119.92(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.2936e-01 1.G34 C = 173.45(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2322e-01 1.G34 CA = 45.09(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4615e-01 1.G34 H = 8.84(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.3268e-01 1.G34 HA2 = 3.42(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.3715e-01 1.G34 HA3 = 4.37(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.0399e-01 1.G34 N = 111.00(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.3109e-01 1.Y35 C = 174.13(D), Expected = 175.40, Std = 1.9900, ChiSquare = 5.2335e-01 1.Y35 CA = 56.89(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.2129e-01 1.Y35 CB = 42.34(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.6207e-01 1.Y35 H = 8.31(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.8907e-01 1.Y35 HA = 5.17(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.3490e-01 1.Y35 HB2 = 2.54(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.1731e-01 1.Y35 HB3 = 3.10(D), Expected = 2.84, Std = 0.3900, ChiSquare = 5.0499e-01 1.Y35 HD1 = 6.80(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.6477e-01 1.Y35 HD2 = 6.80(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.6477e-01 1.Y35 N = 117.95(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.4060e-01 1.R36 C = 175.40(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.1881e-01 1.R36 CA = 54.67(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.6330e-01 1.R36 CB = 34.65(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.0891e-02 1.R36 CG = 27.36(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.0052e-01 1.R36 CD = 44.11(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.8034e-01 1.R36 H = 9.41(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.5107e-02 1.R36 HA = 4.76(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.1731e-01 1.R36 HB2 = 1.72(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.9544e-01 1.R36 HB3 = 1.72(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.R36 HG2 = 1.59(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.4095e-01 1.R36 HG3 = 1.59(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.6311e-01 1.R36 HD2 = 3.19(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.7054e-01 1.R36 HD3 = 3.19(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2923e-01 1.R36 HE = 7.15(D), Expected = 7.40, Std = 0.6300, ChiSquare = 6.9150e-01 1.R36 N = 118.42(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.1780e-01 1.R36 NE = 84.13(D), Expected = 84.63, Std = 1.6800, ChiSquare = 7.6599e-01 1.Y37 C = 174.42(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.2239e-01 1.Y37 CA = 59.70(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.3164e-01 1.Y37 CB = 38.88(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.3859e-01 1.Y37 H = 9.12(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.7313e-01 1.Y37 HA = 4.50(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.1643e-01 1.Y37 HB2 = 2.88(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.3538e-01 1.Y37 HB3 = 2.88(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.1831e-01 1.Y37 HD1 = 6.73(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0499e-01 1.Y37 HD2 = 6.73(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0499e-01 1.Y37 HE1 = 6.59(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.3246e-01 1.Y37 HE2 = 6.59(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.0185e-01 1.Y37 N = 127.38(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.0240e-01 1.N38 C = 174.81(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9719e-01 1.N38 CA = 52.05(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.2804e-01 1.N38 CB = 39.59(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.9435e-01 1.N38 H = 8.29(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.3674e-01 1.N38 HA = 4.67(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.0000e+00 1.N38 HB2 = 2.28(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.7326e-02 1.N38 HB3 = 2.28(D), Expected = 2.75, Std = 0.3300, ChiSquare = 1.5438e-01 1.N38 HD21 = 6.78(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.3503e-01 1.N38 HD22 = 7.90(D), Expected = 7.14, Std = 0.4900, ChiSquare = 1.2090e-01 1.N38 N = 128.83(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.4027e-02 1.N38 ND2 = 113.52(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.2988e-01 1.L39 C = 178.03(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.9941e-01 1.L39 CA = 58.03(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5786e-01 1.L39 CB = 42.76(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1083e-01 1.L39 H = 8.35(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5353e-01 1.L39 HA = 3.79(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.5946e-01 1.L39 HB2 = 1.74(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.0220e-01 1.L39 HB3 = 1.74(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.4113e-01 1.L39 HD11 = 1.04(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0034e-01 1.L39 HD12 = 1.04(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0034e-01 1.L39 HD13 = 1.04(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0034e-01 1.L39 HD21 = 1.04(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8509e-01 1.L39 HD22 = 1.04(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8509e-01 1.L39 HD23 = 1.04(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8509e-01 1.L39 N = 125.40(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6404e-01 1.K40 C = 177.96(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.0925e-01 1.K40 CA = 58.85(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.8779e-01 1.K40 CB = 32.56(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9719e-01 1.K40 H = 8.10(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.8076e-01 1.K40 HA = 4.11(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.1613e-01 1.K40 HB2 = 1.87(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.1885e-01 1.K40 HB3 = 1.87(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.3017e-01 1.K40 HG2 = 1.40(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0814e-01 1.K40 HG3 = 1.50(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.9216e-01 1.K40 HD2 = 1.72(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.1707e-01 1.K40 HD3 = 1.72(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.8544e-01 1.K40 HE2 = 3.10(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.4345e-01 1.K40 HE3 = 3.10(D), Expected = 2.91, Std = 0.2000, ChiSquare = 3.4211e-01 1.K40 N = 117.43(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.3695e-01 1.S41 C = 174.63(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.9536e-01 1.S41 CA = 57.95(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.0991e-01 1.S41 CB = 64.53(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.2184e-01 1.S41 H = 7.46(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6458e-01 1.S41 HA = 4.35(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.4518e-01 1.S41 HB2 = 3.58(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.3014e-01 1.S41 HB3 = 3.96(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.8371e-01 1.S41 N = 111.49(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7358e-01 1.K42 C = 174.84(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.6812e-01 1.K42 CA = 57.49(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0610e-01 1.K42 CB = 30.03(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.2101e-01 1.K42 H = 8.00(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5150e-01 1.K42 HA = 3.83(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.1731e-01 1.K42 HB2 = 2.12(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.7383e-01 1.K42 HB3 = 2.12(D), Expected = 1.74, Std = 0.2700, ChiSquare = 1.5931e-01 1.K42 HG2 = 1.38(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.6932e-01 1.K42 HG3 = 1.38(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.1468e-01 1.K42 HD2 = 1.74(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.5458e-01 1.K42 HD3 = 1.74(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.2454e-01 1.K42 HE2 = 3.09(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.7093e-01 1.K42 HE3 = 3.09(D), Expected = 2.91, Std = 0.2000, ChiSquare = 3.6812e-01 1.K42 N = 121.65(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.7355e-01 1.S43 C = 172.78(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.8472e-01 1.S43 CA = 56.73(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.3638e-01 1.S43 CB = 66.84(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.9970e-02 1.S43 H = 7.20(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.7174e-02 1.S43 HA = 4.90(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.9372e-01 1.S43 HB2 = 3.71(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.9650e-01 1.S43 HB3 = 3.71(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.0410e-01 1.S43 N = 109.47(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3032e-02 1.C44 C = 174.30(D), Expected = 174.95, Std = 2.0700, ChiSquare = 7.5351e-01 1.C44 CA = 55.24(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.5814e-01 1.C44 CB = 41.38(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.3909e-01 1.C44 H = 8.63(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.2019e-01 1.C44 HA = 5.16(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.6330e-01 1.C44 HB2 = 2.76(D), Expected = 2.96, Std = 0.4400, ChiSquare = 6.4944e-01 1.C44 HB3 = 2.76(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.7748e-01 1.C44 N = 118.70(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.5139e-01 1.E45 C = 175.71(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.5193e-01 1.E45 CA = 54.56(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.8664e-01 1.E45 CB = 33.20(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3646e-02 1.E45 H = 9.16(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.5949e-01 1.E45 HA = 4.88(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.2439e-01 1.E45 HB2 = 1.96(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.7510e-01 1.E45 HB3 = 2.11(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.0185e-01 1.E45 HG2 = 2.25(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.2413e-01 1.E45 HG3 = 2.25(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.0000e+00 1.E45 N = 124.19(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.1178e-01 1.D46 C = 176.18(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.9996e-01 1.D46 CA = 55.82(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.7777e-01 1.D46 CB = 43.23(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4689e-01 1.D46 H = 9.05(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.0200e-01 1.D46 HA = 3.98(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.6618e-02 1.D46 HB2 = 2.28(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.0587e-02 1.D46 HB3 = 2.39(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.3490e-01 1.D46 N = 122.87(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.6520e-01 1.I47 C = 174.26(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.0760e-01 1.I47 CA = 61.93(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.0496e-01 1.I47 CB = 40.22(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.3121e-01 1.I47 H = 7.70(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.9369e-01 1.I47 HA = 3.63(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.2603e-01 1.I47 HG12 = 1.31(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.4021e-01 1.I47 HG13 = 1.31(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.6976e-01 1.I47 HG21 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I47 HG22 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I47 HG23 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.I47 HD11 = 0.49(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I47 HD12 = 0.49(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I47 HD13 = 0.49(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.1236e-01 1.I47 N = 128.00(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.2650e-01 1.D48 C = 176.68(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.7288e-01 1.D48 CA = 51.14(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0331e-02 1.D48 CB = 39.20(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.9972e-01 1.D48 H = 8.95(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.6983e-01 1.D48 HA = 4.81(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.9177e-01 1.D48 HB2 = 2.88(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.3830e-01 1.D48 HB3 = 2.88(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.3204e-01 1.D48 N = 127.77(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.5102e-02 1.E49 C = 178.36(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.4481e-01 1.E49 CA = 61.88(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9123e-02 1.E49 CB = 27.48(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.4131e-01 1.E49 H = 9.20(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.4033e-01 1.E49 HA = 3.32(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.3311e-02 1.E49 N = 125.99(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.2633e-01 1.C50 C = 179.11(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.4467e-02 1.C50 CA = 54.12(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.0939e-01 1.C50 CB = 33.77(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.3134e-01 1.C50 H = 7.72(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.1731e-01 1.C50 HA = 4.55(D), Expected = 4.66, Std = 0.5500, ChiSquare = 8.4148e-01 1.C50 HB2 = 3.29(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.5325e-01 1.C50 HB3 = 3.29(D), Expected = 2.89, Std = 0.4600, ChiSquare = 3.8454e-01 1.C50 N = 114.24(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.0124e-01 1.S51 C = 174.34(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7068e-01 1.S51 CA = 60.47(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.9788e-01 1.S51 CB = 63.66(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2464e-01 1.S51 H = 7.53(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.0366e-01 1.S51 HA = 4.37(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.8332e-01 1.S51 HB2 = 3.88(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.0000e+00 1.S51 HB3 = 3.88(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1153e-01 1.S51 N = 117.80(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.6587e-01 1.E52 C = 175.35(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.3569e-01 1.E52 CA = 55.87(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.8782e-01 1.E52 CB = 29.24(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5439e-01 1.E52 H = 7.05(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.0045e-02 1.E52 HA = 4.35(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.0731e-01 1.E52 HB2 = 1.56(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.8490e-02 1.E52 HB3 = 2.00(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.6532e-01 1.E52 N = 118.96(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.2316e-01 1.N53 C = 175.09(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.1990e-01 1.N53 CA = 54.71(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.3372e-01 1.N53 CB = 37.02(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.2307e-01 1.N53 H = 7.86(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.4612e-01 1.N53 HA = 4.54(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.1802e-01 1.N53 HB2 = 2.72(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.7157e-01 1.N53 HB3 = 2.98(D), Expected = 2.75, Std = 0.3300, ChiSquare = 4.8582e-01 1.N53 HD21 = 6.70(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.7568e-01 1.N53 HD22 = 7.43(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.5396e-01 1.N53 N = 114.18(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.3853e-01 1.N53 ND2 = 112.31(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.4359e-01 1.M54 C = 176.43(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.0479e-01 1.M54 CA = 57.07(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.6684e-01 1.M54 CB = 32.91(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.7151e-01 1.M54 H = 7.29(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.0595e-01 1.M54 HA = 4.26(D), Expected = 4.41, Std = 0.4800, ChiSquare = 7.5466e-01 1.M54 HB2 = 2.07(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.0635e-01 1.M54 HB3 = 2.17(D), Expected = 1.99, Std = 0.3400, ChiSquare = 5.9652e-01 1.M54 HG2 = 1.80(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.6490e-02 1.M54 HG3 = 1.80(D), Expected = 2.39, Std = 0.3800, ChiSquare = 1.2051e-01 1.M54 HE1 = 1.48(D), Expected = 1.89, Std = 0.4600, ChiSquare = 3.7277e-01 1.M54 HE2 = 1.48(D), Expected = 1.89, Std = 0.4600, ChiSquare = 3.7277e-01 1.M54 HE3 = 1.48(D), Expected = 1.89, Std = 0.4600, ChiSquare = 3.7277e-01 1.M54 N = 114.78(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.3691e-01 1.C55 C = 174.90(D), Expected = 174.95, Std = 2.0700, ChiSquare = 9.8073e-01 1.C55 CA = 52.26(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.9707e-02 1.C55 CB = 38.73(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.9914e-01 1.C55 H = 8.00(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.6051e-01 1.C55 HA = 4.93(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.2349e-01 1.C55 HB2 = 2.33(D), Expected = 2.96, Std = 0.4400, ChiSquare = 1.5220e-01 1.C55 HB3 = 3.56(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.4525e-01 1.C55 N = 115.61(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.2573e-01 1.A56 C = 178.92(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.7959e-01 1.A56 H = 8.01(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5150e-01 1.A56 HA = 4.12(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.5035e-01 1.A56 HB1 = 1.52(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.1321e-01 1.A56 HB2 = 1.52(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.1321e-01 1.A56 HB3 = 1.52(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.1321e-01 1.A56 N = 124.21(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.8191e-01 1.Q57 C = 174.34(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.1237e-01 1.Q57 CA = 56.33(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.1071e-01 1.Q57 CB = 29.66(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.9622e-01 1.Q57 H = 8.65(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.6612e-01 1.Q57 HA = 4.50(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0116e-01 1.Q57 HB2 = 2.11(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.1033e-01 1.Q57 HB3 = 2.11(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.4789e-01 1.Q57 N = 115.91(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.6892e-01 1.L58 C = 174.92(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.9581e-01 1.L58 CA = 55.11(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.1077e-01 1.L58 CB = 43.33(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.8744e-01 1.L58 H = 7.34(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.7093e-01 1.L58 HA = 4.50(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0174e-01 1.L58 HB2 = 1.44(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.1707e-01 1.L58 HB3 = 1.44(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.2414e-01 1.L58 HG = 1.30(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.2454e-01 1.L58 HD11 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L58 HD12 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L58 HD13 = 0.76(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7151e-01 1.L58 HD21 = 1.08(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2747e-01 1.L58 HD22 = 1.08(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2747e-01 1.L58 HD23 = 1.08(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2747e-01 1.L58 N = 122.28(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.1424e-01 1.C59 C = 173.59(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.1118e-01 1.C59 CA = 55.84(D), Expected = 58.30, Std = 3.3300, ChiSquare = 4.6007e-01 1.C59 CB = 41.77(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.2257e-01 1.C59 H = 8.19(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.6532e-01 1.C59 HA = 5.63(D), Expected = 4.66, Std = 0.5500, ChiSquare = 7.7793e-02 1.C59 HB2 = 2.81(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.3317e-01 1.C59 HB3 = 2.81(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.6193e-01 1.C59 N = 121.07(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.4620e-01 1.V60 C = 173.92(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7093e-01 1.V60 CA = 62.41(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7768e-01 1.V60 CB = 35.45(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.2862e-01 1.V60 H = 9.49(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.3286e-02 1.V60 HA = 4.48(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.1707e-01 1.V60 HB = 2.22(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.5325e-01 1.V60 HG11 = 1.07(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.5597e-01 1.V60 HG12 = 1.07(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.5597e-01 1.V60 HG13 = 1.07(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.5597e-01 1.V60 HG21 = 1.07(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V60 HG22 = 1.07(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V60 HG23 = 1.07(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V60 N = 130.13(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.7684e-02 1.N61 C = 173.78(D), Expected = 175.27, Std = 1.7900, ChiSquare = 4.0518e-01 1.N61 CA = 53.23(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.6903e-01 1.N61 CB = 41.72(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.2989e-02 1.N61 H = 9.00(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.9481e-01 1.N61 HA = 5.07(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.6652e-01 1.N61 HB2 = 2.66(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.2848e-01 1.N61 HB3 = 2.66(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.8506e-01 1.N61 N = 125.26(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.1625e-01 1.Y62 CA = 56.24(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.5146e-01 1.Y62 CB = 37.74(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.6449e-01 1.Y62 H = 7.37(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.9313e-01 1.Y62 HB2 = 2.96(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.9251e-01 1.Y62 HB3 = 2.96(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.5832e-01 1.Y62 HD1 = 6.67(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.8612e-01 1.Y62 HD2 = 6.67(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.8612e-01 1.Y62 N = 120.89(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2980e-01 1.P63 C = 176.85(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.4720e-01 1.P63 CA = 64.16(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.8503e-01 1.P63 CB = 31.46(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.4102e-01 1.P63 HA = 4.15(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.4871e-01 1.P63 HD2 = 3.78(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.1032e-01 1.P63 HD3 = 3.78(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.6291e-01 1.G64 C = 174.38(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.8618e-01 1.G64 CA = 47.02(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.1267e-01 1.G64 H = 8.57(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1196e-01 1.G64 HA2 = 3.27(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.8506e-02 1.G64 HA3 = 4.39(D), Expected = 3.90, Std = 0.3700, ChiSquare = 1.8540e-01 1.G64 N = 116.11(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6096e-02 1.G65 C = 173.53(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.5648e-01 1.G65 CA = 46.30(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.7835e-01 1.G65 H = 6.75(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.5067e-02 1.G65 HA2 = 3.61(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.3057e-01 1.G65 HA3 = 4.20(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.1747e-01 1.G65 N = 108.41(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.4474e-01 1.Y66 C = 173.18(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.6460e-01 1.Y66 CA = 57.50(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.0182e-01 1.Y66 CB = 38.37(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.6007e-01 1.Y66 H = 7.50(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.6132e-01 1.Y66 HA = 4.75(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.3032e-01 1.Y66 HB2 = 3.78(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.8705e-02 1.Y66 HB3 = 3.78(D), Expected = 2.84, Std = 0.3900, ChiSquare = 1.5941e-02 1.Y66 HD1 = 6.66(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.6812e-01 1.Y66 HD2 = 6.66(D), Expected = 6.93, Std = 0.3000, ChiSquare = 3.6812e-01 1.Y66 N = 118.36(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.0705e-01 1.T67 C = 172.60(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.7034e-01 1.T67 CA = 62.68(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5903e-01 1.T67 CB = 72.75(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.3917e-02 1.T67 H = 9.22(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.1396e-01 1.T67 HA = 4.29(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.2321e-01 1.T67 HB = 3.86(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.4753e-01 1.T67 HG21 = 1.03(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T67 HG22 = 1.03(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T67 HG23 = 1.03(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T67 N = 116.54(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.1360e-01 1.C68 C = 173.84(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.9180e-01 1.C68 CA = 51.90(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.4616e-02 1.C68 CB = 37.44(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.1015e-01 1.C68 H = 8.71(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.3293e-01 1.C68 HA = 5.78(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.1714e-02 1.C68 HB2 = 2.85(D), Expected = 2.96, Std = 0.4400, ChiSquare = 8.0259e-01 1.C68 HB3 = 3.63(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.0768e-01 1.C68 N = 123.56(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.6502e-01 1.Y69 C = 175.17(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.0799e-01 1.Y69 CA = 57.32(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.4692e-01 1.Y69 H = 8.60(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.0130e-01 1.Y69 HA = 4.80(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.6145e-01 1.Y69 HB2 = 2.79(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.4569e-01 1.Y69 HB3 = 3.14(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.4176e-01 1.Y69 HD1 = 6.99(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.4148e-01 1.Y69 HD2 = 6.99(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.4148e-01 1.Y69 N = 116.14(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.9701e-01 1.C70 C = 173.47(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.7462e-01 1.C70 CA = 54.40(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.4153e-01 1.C70 CB = 45.19(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.4588e-02 1.C70 H = 8.92(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.2892e-01 1.C70 HA = 4.98(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.6069e-01 1.C70 HB2 = 2.55(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.5143e-01 1.C70 HB3 = 2.55(D), Expected = 2.89, Std = 0.4600, ChiSquare = 4.5983e-01 1.C70 N = 119.19(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.3273e-01 1.D71 C = 177.07(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.0183e-01 1.D71 CA = 54.07(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.6005e-01 1.D71 H = 8.64(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.6938e-01 1.D71 HA = 4.67(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.0259e-01 1.D71 HB2 = 2.45(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.9906e-01 1.D71 HB3 = 3.04(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.7474e-01 1.D71 N = 119.70(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.0559e-01 1.G72 C = 177.70(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.1627e-02 1.G72 CA = 47.31(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.4355e-01 1.G72 H = 8.63(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4441e-01 1.G72 HA2 = 4.28(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.0212e-01 1.G72 HA3 = 4.28(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.0441e-01 1.G72 N = 116.20(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.1538e-02 1.K73 C = 178.38(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8430e-01 1.K73 CA = 58.70(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.2635e-01 1.K73 CB = 31.99(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.5312e-01 1.K73 H = 8.38(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5150e-01 1.K73 HA = 4.24(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4564e-01 1.K73 HB2 = 2.09(D), Expected = 1.78, Std = 0.2500, ChiSquare = 2.1498e-01 1.K73 HB3 = 2.09(D), Expected = 1.74, Std = 0.2700, ChiSquare = 1.9487e-01 1.K73 HG2 = 1.53(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.3830e-01 1.K73 HG3 = 1.53(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.2032e-01 1.K73 HD2 = 1.93(D), Expected = 1.61, Std = 0.2200, ChiSquare = 1.4579e-01 1.K73 HD3 = 1.93(D), Expected = 1.60, Std = 0.2200, ChiSquare = 1.3361e-01 1.K73 N = 121.73(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.5686e-01 1.K74 C = 175.85(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.9284e-01 1.K74 CA = 55.94(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.4617e-01 1.K74 H = 7.33(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.5176e-01 1.K74 HA = 4.43(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.1613e-01 1.K74 HB2 = 2.29(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.1350e-02 1.K74 HB3 = 2.29(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.1646e-02 1.K74 HG2 = 1.37(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.0000e+00 1.K74 HG3 = 1.37(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.4306e-01 1.K74 HD2 = 1.79(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.1325e-01 1.K74 HD3 = 1.79(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.8779e-01 1.K74 N = 117.00(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.8270e-01 1.G75 C = 173.51(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4814e-01 1.G75 CA = 46.08(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.8591e-01 1.G75 H = 7.63(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.8151e-01 1.G75 HA2 = 3.68(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.3317e-01 1.G75 HA3 = 4.00(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.8695e-01 1.G75 N = 105.23(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.5126e-01 1.F76 C = 175.29(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.4791e-01 1.F76 CA = 57.37(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.8234e-01 1.F76 CB = 43.44(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.8796e-02 1.F76 H = 7.45(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.0627e-01 1.F76 HA = 5.31(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.3288e-01 1.F76 HB2 = 2.77(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.3419e-01 1.F76 HB3 = 2.77(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.8916e-01 1.F76 HD1 = 7.08(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.4856e-01 1.F76 HD2 = 7.08(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.4856e-01 1.F76 N = 116.08(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.9581e-01 1.K77 C = 174.42(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.6700e-01 1.K77 CA = 54.69(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.0429e-01 1.K77 H = 9.26(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.4532e-02 1.K77 HA = 4.60(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5325e-01 1.K77 HB2 = 1.69(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.1885e-01 1.K77 HB3 = 1.79(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.5308e-01 1.K77 HG2 = 0.81(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.1252e-02 1.K77 HG3 = 0.81(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.3784e-02 1.K77 HD2 = 1.33(D), Expected = 1.61, Std = 0.2200, ChiSquare = 2.0311e-01 1.K77 HD3 = 1.33(D), Expected = 1.60, Std = 0.2200, ChiSquare = 2.1972e-01 1.K77 N = 118.90(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.6848e-01 1.L78 C = 177.14(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.3961e-01 1.L78 CA = 56.47(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.8985e-01 1.L78 CB = 43.62(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8592e-01 1.L78 H = 8.45(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.3502e-01 1.L78 HA = 4.71(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.0666e-01 1.L78 HB2 = 1.76(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.5909e-01 1.L78 HB3 = 1.76(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.0499e-01 1.L78 HG = 1.32(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.6478e-01 1.L78 HD11 = 0.71(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L78 HD12 = 0.71(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L78 HD13 = 0.71(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8640e-01 1.L78 HD21 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L78 HD22 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L78 HD23 = 0.76(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L78 N = 125.33(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.7360e-01 1.A79 C = 178.61(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.8294e-01 1.A79 CA = 51.81(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.0176e-01 1.A79 CB = 21.12(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.4891e-01 1.A79 H = 8.55(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.5967e-01 1.A79 HA = 4.39(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.6765e-01 1.A79 HB1 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A79 HB2 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A79 HB3 = 1.45(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01 1.A79 N = 128.38(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.4572e-01 1.Q80 C = 176.60(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.8178e-01 1.Q80 CA = 58.77(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.0393e-01 1.Q80 CB = 28.79(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.2604e-01 1.Q80 H = 8.71(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.0625e-01 1.Q80 HA = 4.04(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0116e-01 1.Q80 HB2 = 2.38(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.8683e-01 1.Q80 HB3 = 2.46(D), Expected = 2.02, Std = 0.2800, ChiSquare = 1.1608e-01 1.Q80 HG2 = 2.12(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.5885e-01 1.Q80 HG3 = 2.12(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q80 N = 119.40(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.9173e-01 1.D81 C = 176.31(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.5898e-01 1.D81 CA = 54.59(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.6071e-01 1.D81 CB = 40.22(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.8371e-01 1.D81 H = 7.62(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.3418e-01 1.D81 HA = 4.37(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.9177e-01 1.D81 HB2 = 2.68(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.7773e-01 1.D81 HB3 = 3.04(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.7474e-01 1.D81 N = 116.32(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.6196e-01 1.Q82 C = 174.63(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.8894e-01 1.Q82 CA = 57.67(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.0724e-01 1.Q82 H = 8.24(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.7296e-01 1.Q82 HA = 3.72(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.1130e-01 1.Q82 HB2 = 2.28(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.5757e-01 1.Q82 HB3 = 2.41(D), Expected = 2.02, Std = 0.2800, ChiSquare = 1.6366e-01 1.Q82 HG2 = 1.79(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.9651e-02 1.Q82 HG3 = 1.79(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.4683e-02 1.Q82 N = 111.65(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.2086e-02 1.K83 CA = 58.32(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.3346e-01 1.K83 CB = 37.13(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.4761e-02 1.K83 H = 8.47(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.4074e-01 1.K83 HA = 4.76(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.6544e-01 1.K83 HB2 = 2.02(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.3706e-01 1.K83 HB3 = 2.02(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.9972e-01 1.K83 HG2 = 1.41(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.7773e-01 1.K83 HG3 = 1.41(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.3032e-01 1.K83 HD2 = 1.59(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.2757e-01 1.K83 HD3 = 1.59(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6375e-01 1.K83 N = 117.81(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.9011e-01 1.S84 C = 172.50(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.1774e-01 1.S84 CA = 58.81(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6532e-01 1.S84 H = 9.69(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6856e-02 1.S84 HA = 4.49(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.8006e-01 1.S84 HB2 = 3.92(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.7288e-01 1.S84 HB3 = 3.92(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.9544e-01 1.C85 C = 174.01(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.4975e-01 1.C85 CA = 53.73(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.6995e-01 1.C85 CB = 44.21(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.1166e-02 1.C85 H = 8.37(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.7619e-01 1.C85 HA = 5.50(D), Expected = 4.66, Std = 0.5500, ChiSquare = 1.2669e-01 1.C85 HB2 = 2.52(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.1731e-01 1.C85 HB3 = 2.69(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.6372e-01 1.C85 N = 117.67(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.9003e-01 1.E86 C = 175.25(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.0610e-01 1.E86 CA = 54.53(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.8190e-01 1.E86 H = 9.45(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7656e-02 1.E86 HA = 4.88(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.2439e-01 1.E86 HB2 = 1.98(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.4894e-01 1.E86 HB3 = 1.98(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.6532e-01 1.E86 HG2 = 2.15(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.6771e-01 1.E86 HG3 = 2.15(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.4944e-01 1.E86 N = 123.08(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.8861e-01 1.V87 C = 176.62(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.9867e-01 1.V87 CA = 62.70(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4147e-01 1.V87 CB = 33.01(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7570e-01 1.V87 H = 8.51(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4264e-01 1.V87 HA = 4.13(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.1761e-01 1.V87 HB = 1.91(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.2684e-01 1.V87 HG11 = 0.79(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7773e-01 1.V87 HG12 = 0.79(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7773e-01 1.V87 HG13 = 0.79(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7773e-01 1.V87 HG21 = 0.79(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V87 HG22 = 0.79(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V87 HG23 = 0.79(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V87 N = 121.75(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.9312e-01 1.V88 C = 175.21(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.2915e-01 1.V88 CA = 62.96(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.6947e-01 1.V88 CB = 33.12(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.2752e-01 1.V88 H = 8.12(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9970e-01 1.V88 HA = 4.02(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.6944e-01 1.V88 HB = 1.96(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.5016e-01 1.V88 HG11 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V88 HG12 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V88 HG13 = 0.86(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.0814e-01 1.V88 HG21 = 0.86(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V88 HG22 = 0.86(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V88 HG23 = 0.86(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.3032e-01 1.V88 N = 124.97(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.9889e-01 1.S89 CA = 60.14(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.9272e-01 1.S89 CB = 65.22(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.3733e-01 1.S89 H = 7.83(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.4564e-01 1.S89 HA = 4.25(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.6529e-01 1.S89 HB2 = 3.80(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.4897e-01 1.S89 HB3 = 3.80(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.5308e-01 1.S89 N = 125.25(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.0825e-02