Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Q1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> H 0.17 Q 0.16 R 0.15 E 0.15 C 0.13 K 0.12 M 0.06 I 0.01 C Shift Assignments>> C :: 175.5950(D) CA :: 56.1570(D) CB :: 29.8220(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) 1.T2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S98 1.S98 C Shift Assignments>> C :: 173.8040(D) CA :: 62.0640(D) CB :: 70.0520(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 :: 8.4385(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 :: 118.0200(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> A 0.91 M 0.06 C 0.01 C Shift Assignments>> C :: 175.3570(D) CA :: 50.7240(D) CB :: 18.5630(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4530(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 107.6410(S) Ave N Shift Values>> N :: 123.23(3.54) 1.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.44 P 0.35 C 0.16 K 0.01 C Shift Assignments>> C :: 176.6150(D) CA :: 62.9730(D) CB :: 32.6250(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) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 V 0.25 K 0.12 R 0.06 M 0.06 H 0.05 Q 0.05 E 0.04 P 0.03 HN Overlap>> 1.K24 1.K24 C Shift Assignments>> C :: 174.7120(D) CA :: 60.1360(D) CB :: 32.6250(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 :: 8.1553(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 :: 121.3073(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.42 P 0.38 C 0.15 C Shift Assignments>> C :: 176.5570(D) CA :: 63.1250(D) CB :: 32.4200(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) 1.M7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.26 C 0.19 K 0.15 H 0.13 R 0.12 Q 0.09 E 0.03 HN Overlap>> 1.H119 1.H119 C Shift Assignments>> C :: 174.4690(D) CA :: 53.4160(D) CB :: 32.4200(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.4930(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 :: 122.4390(D) Ave N Shift Values>> N :: 120.09(3.57) 1.P8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.42 P 0.4 C 0.14 C Shift Assignments>> C :: 176.2730(D) CA :: 63.3430(D) CB :: 32.3630(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) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.22 K 0.1 N 0.1 F 0.09 Y 0.06 C 0.05 R 0.01 C Shift Assignments>> C :: 176.5470(D) CA :: 54.2430(D) CB :: 41.1810(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 :: 8.4770(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.9630(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.21 D 0.16 R 0.11 F 0.1 Y 0.07 C 0.05 N 0.01 HN Overlap>> 1.L82 1.L82 1.L101 1.L101 C Shift Assignments>> C :: 177.8010(D) CA :: 55.7380(D) CB :: 42.0900(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 :: 8.3250(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 :: 124.0180(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K11 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 0.12 R 0.1 H 0.09 E 0.05 V 0.03 HN Overlap>> 1.D52 1.D52 1.N43 1.N43 C Shift Assignments>> C :: 176.5710(D) CA :: 57.1640(D) CB :: 32.7220(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 :: 8.3260(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.6350(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.19 C 0.09 F 0.07 Y 0.07 L 0.05 HN Overlap>> 1.N84 1.N84 C Shift Assignments>> C :: 175.1290(D) CA :: 53.3410(D) CB :: 38.9340(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 :: 8.2930(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.8300(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 P 0.33 C 0.17 K 0.01 HN Overlap>> 1.I85 1.I85 C Shift Assignments>> C :: 176.3360(D) CA :: 62.9090(D) CB :: 32.7320(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 :: 8.0120(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.7810(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.2 C 0.17 Q 0.15 R 0.09 H 0.08 E 0.04 V 0.02 HN Overlap>> 1.Q64 1.Q64 C Shift Assignments>> C :: 176.7010(D) CA :: 56.5620(D) CB :: 32.9430(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 :: 8.4660(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 :: 125.2970(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S46 1.S46 C Shift Assignments>> C :: 174.4750(D) CA :: 58.6860(D) CB :: 64.0170(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3020(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 :: 117.5180(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.18 Q 0.17 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.K110 1.K110 C Shift Assignments>> C :: 176.6620(D) CA :: 56.5240(D) CB :: 33.1210(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 :: 8.4450(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 :: 123.7510(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.49 C 0.17 Y 0.16 F 0.14 HN Overlap>> 1.I111 1.I111 C Shift Assignments>> C :: 176.8490(D) CA :: 61.7180(D) CB :: 38.6180(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.2120(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.6030(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 HN Overlap>> 1.G112 1.G112 C Shift Assignments>> C :: 174.1200(D) CA :: 45.3750(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5850(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.7450(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S50 1.S113 1.S50 1.S113 C Shift Assignments>> C :: 175.2850(D) CA :: 58.6530(D) CB :: 64.1340(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2710(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.0420(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S42 1.S42 C Shift Assignments>> C :: 174.9540(D) CA :: 62.5290(D) CB :: 69.6930(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 :: 8.3860(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 :: 116.1440(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.17 R 0.16 H 0.16 C 0.15 Q 0.14 K 0.08 M 0.07 I 0.01 V 0.01 HN Overlap>> 1.Q26 1.K37 1.Q26 1.K37 C Shift Assignments>> C :: 176.2970(D) CA :: 57.2360(D) CB :: 30.2930(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 :: 8.4250(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 :: 123.2590(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.17 C 0.1 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> C :: 175.3370(D) CA :: 53.5980(D) CB :: 38.7610(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 :: 8.4750(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.6510(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.19 D 0.15 R 0.14 F 0.09 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.V63 1.V63 1.V32 1.V32 C Shift Assignments>> C :: 177.4950(D) CA :: 55.6880(D) CB :: 42.3020(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 :: 8.1610(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 :: 122.3960(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.18 Q 0.18 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.V5 1.V5 C Shift Assignments>> C :: 176.3540(D) CA :: 56.4920(D) CB :: 33.1460(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 :: 8.1850(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 :: 121.2910(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.17 Q 0.15 E 0.15 C 0.13 K 0.09 M 0.08 C Shift Assignments>> C :: 174.4550(D) CA :: 55.8450(D) CB :: 30.1680(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.3160(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.6510(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.18 K 0.15 C 0.15 R 0.12 E 0.08 M 0.05 L 0.03 HN Overlap>> 1.E21 1.E21 1.K51 1.K51 C Shift Assignments>> C :: 173.9410(D) CA :: 53.6020(D) CB :: 29.0180(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 :: 8.4440(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 :: 123.3580(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.12 C Shift Assignments>> C :: 177.6150(D) CA :: 63.7900(D) CB :: 32.2570(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) 1.G28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 HN Overlap>> 1.G59 1.G122 1.G59 1.G122 1.G90 1.G90 C Shift Assignments>> C :: 174.9160(D) CA :: 45.5060(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6645(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.6120(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.7700(D) CA :: 45.4380(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.G30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 L 0.1 C 0.03 R 0.01 F 0.01 HN Overlap>> 1.G83 1.G92 1.G83 1.G92 1.G124 1.G124 C Shift Assignments>> C :: 173.9640(D) CA :: 45.2220(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3660(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.9695(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.18 Q 0.18 R 0.08 H 0.07 E 0.03 V 0.02 C Shift Assignments>> C :: 176.6670(D) CA :: 56.4920(D) CB :: 33.1460(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 :: 8.2080(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 :: 121.0980(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 P 0.27 C 0.2 K 0.01 HN Overlap>> 1.V63 1.L23 1.V63 1.L23 C Shift Assignments>> C :: 175.9150(D) CA :: 62.5970(D) CB :: 32.9510(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 :: 8.2390(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.4450(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 Q 0.17 R 0.15 E 0.14 C 0.13 K 0.12 M 0.07 C Shift Assignments>> C :: 175.4960(D) CA :: 55.7800(D) CB :: 29.8080(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 :: 8.5610(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 :: 125.6870(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 Y 0.19 C 0.17 F 0.16 C Shift Assignments>> C :: 176.0430(D) CA :: 61.2810(D) CB :: 38.6310(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.4030(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 :: 124.5720(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.42 Y 0.2 F 0.18 C 0.17 C Shift Assignments>> C :: 175.6540(D) CA :: 61.1050(D) CB :: 38.7470(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.3760(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 :: 126.5400(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.2 C 0.08 F 0.07 Y 0.07 L 0.05 C Shift Assignments>> C :: 174.9750(D) CA :: 53.2350(D) CB :: 39.0130(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 :: 8.6190(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 :: 124.3700(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 Q 0.18 C 0.18 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.E21 1.E21 C Shift Assignments>> C :: 176.3640(D) CA :: 56.6050(D) CB :: 33.2230(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 :: 8.4170(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 :: 123.2260(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K38 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 0.16 R 0.09 H 0.08 E 0.04 V 0.02 C Shift Assignments>> C :: 176.4600(D) CA :: 56.6960(D) CB :: 33.0080(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 :: 8.3560(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 :: 123.0950(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 R 0.2 D 0.16 K 0.14 F 0.07 Y 0.04 C 0.04 N 0.01 G 0.01 HN Overlap>> 1.L101 1.V120 1.L101 1.V120 C Shift Assignments>> C :: 176.7090(D) CA :: 55.2620(D) CB :: 42.6230(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 :: 8.2190(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.9630(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.22 N 0.1 K 0.1 F 0.09 Y 0.06 C 0.05 R 0.01 HN Overlap>> 1.K126 1.K126 1.H119 1.H119 C Shift Assignments>> C :: 176.4140(D) CA :: 54.1830(D) CB :: 41.1690(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 :: 8.3910(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 :: 122.2750(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.2 D 0.19 F 0.1 R 0.08 Y 0.07 C 0.05 N 0.02 HN Overlap>> 1.I128 1.I128 C Shift Assignments>> C :: 177.8850(D) CA :: 55.5020(D) CB :: 41.9570(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 :: 8.4260(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 :: 124.4080(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T20 1.T20 C Shift Assignments>> C :: 174.5810(D) CA :: 59.7530(D) CB :: 63.8300(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3970(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.2060(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.19 C 0.09 F 0.08 Y 0.08 L 0.05 HN Overlap>> 1.D52 1.K11 1.D52 1.K11 C Shift Assignments>> C :: 175.3110(D) CA :: 53.4760(D) CB :: 38.9760(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 :: 8.3300(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.6350(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.35 C 0.16 C Shift Assignments>> C :: 176.4570(D) CA :: 63.0770(D) CB :: 32.6670(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 :: 7.9870(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.4700(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 H 0.16 K 0.15 E 0.15 R 0.14 C 0.13 M 0.05 I 0.01 HN Overlap>> 1.V96 1.V96 C Shift Assignments>> C :: 176.2190(D) CA :: 56.1990(D) CB :: 29.4900(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 :: 8.4990(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 :: 123.9970(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S15 1.S15 C Shift Assignments>> C :: 174.7230(D) CA :: 58.7840(D) CB :: 63.9340(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3720(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 :: 117.5320(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> K 0.2 M 0.2 C 0.18 Q 0.17 R 0.09 H 0.08 E 0.04 V 0.02 C Shift Assignments>> C :: 176.6840(D) CA :: 56.6270(D) CB :: 33.0630(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) 1.C48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 I 0.15 K 0.14 Q 0.12 E 0.11 R 0.11 H 0.09 L 0.03 M 0.01 C Shift Assignments>> C :: 175.1320(D) CA :: 58.9650(D) CB :: 28.2660(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.4055(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 :: 120.3195(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.1210(D) CA :: 45.4670(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5630(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.9410(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S19 1.S19 1.S113 1.S113 C Shift Assignments>> C :: 175.0250(D) CA :: 58.6530(D) CB :: 64.1340(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2760(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.0420(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K51 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 0.14 R 0.09 H 0.08 E 0.04 V 0.02 HN Overlap>> 1.Q26 1.Q26 C Shift Assignments>> C :: 176.3760(D) CA :: 56.7650(D) CB :: 32.8920(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 :: 8.5290(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 :: 123.4230(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 L 0.23 K 0.13 F 0.1 Y 0.07 N 0.07 C 0.05 R 0.02 HN Overlap>> 1.K11 1.N43 1.K11 1.N43 C Shift Assignments>> C :: 175.8480(D) CA :: 54.7300(D) CB :: 41.2780(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 :: 8.2430(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.6350(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.19 C 0.09 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> C :: 175.0480(D) CA :: 53.4620(D) CB :: 38.9090(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 :: 8.3340(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.1580(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 Y 0.18 C 0.17 F 0.16 HN Overlap>> 1.V75 1.V75 C Shift Assignments>> C :: 176.0320(D) CA :: 61.4900(D) CB :: 38.7640(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.0030(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.2910(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.2 C 0.17 Q 0.17 R 0.08 H 0.08 E 0.03 V 0.01 C Shift Assignments>> C :: 176.0400(D) CA :: 56.2650(D) CB :: 33.0860(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 :: 8.3720(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 :: 125.5430(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.17 Q 0.15 E 0.15 C 0.14 M 0.09 K 0.08 C Shift Assignments>> C :: 174.4340(D) CA :: 56.0010(D) CB :: 30.2560(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.5140(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.6190(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 V 0.23 K 0.12 M 0.07 R 0.06 Q 0.06 H 0.05 E 0.04 P 0.02 C Shift Assignments>> C :: 174.2780(D) CA :: 60.0360(D) CB :: 32.7700(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 :: 8.2910(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 :: 124.1630(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.12 C Shift Assignments>> C :: 177.6150(D) CA :: 63.7900(D) CB :: 32.2570(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) 1.G59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 HN Overlap>> 1.G122 1.G28 1.G90 1.G122 1.G28 1.G90 C Shift Assignments>> C :: 174.9160(D) CA :: 45.5060(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6645(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.6165(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.7700(D) CA :: 45.4370(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.G61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 HN Overlap>> 1.G92 1.G124 1.G92 1.G124 C Shift Assignments>> C :: 174.1010(D) CA :: 45.3510(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3980(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.0890(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S81 1.S81 C Shift Assignments>> C :: 174.4750(D) CA :: 58.6530(D) CB :: 64.1340(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2890(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.8970(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 P 0.27 C 0.2 K 0.01 HN Overlap>> 1.L23 1.V32 1.L23 1.V32 C Shift Assignments>> C :: 175.9150(D) CA :: 62.5970(D) CB :: 32.9050(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 :: 8.2390(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.4450(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 Q 0.17 R 0.15 E 0.14 K 0.13 C 0.13 M 0.06 HN Overlap>> 1.K14 1.K14 C Shift Assignments>> C :: 175.5210(D) CA :: 55.7990(D) CB :: 29.7120(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 :: 8.5000(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 :: 125.2330(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 Y 0.19 C 0.17 F 0.17 C Shift Assignments>> C :: 175.6840(D) CA :: 61.3130(D) CB :: 38.7540(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.3410(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 :: 124.7070(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 C 0.24 P 0.2 K 0.02 R 0.01 Q 0.01 M 0.01 I 0.01 C Shift Assignments>> C :: 175.4370(D) CA :: 62.1240(D) CB :: 33.0610(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 :: 8.2600(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.2120(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.28 C 0.16 I 0.12 D 0.04 L 0.03 N 0.01 E 0.01 HN Overlap>> 1.K97 1.K97 C Shift Assignments>> C :: 175.0100(D) CA :: 58.1220(D) CB :: 39.1730(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 :: 8.5150(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 126.7390(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 C 0.18 Q 0.17 K 0.16 H 0.08 R 0.08 E 0.02 C Shift Assignments>> C :: 173.4760(D) CA :: 53.7470(D) CB :: 33.1520(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 :: 8.2200(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 :: 126.4120(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.42 P 0.37 C 0.16 K 0.01 C Shift Assignments>> C :: 176.8140(D) CA :: 62.9730(D) CB :: 32.4160(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) 1.V70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 P 0.26 C 0.19 K 0.01 I 0.01 C Shift Assignments>> C :: 175.5950(D) CA :: 62.7900(D) CB :: 33.0880(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 :: 8.2450(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.9630(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.21 N 0.13 K 0.08 F 0.08 Y 0.05 C 0.05 R 0.01 C Shift Assignments>> C :: 176.6350(D) CA :: 53.7450(D) CB :: 41.1250(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 :: 8.4430(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.7570(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 K 0.21 D 0.17 F 0.11 Y 0.08 R 0.07 C 0.05 N 0.02 HN Overlap>> 1.E95 1.E95 C Shift Assignments>> C :: 178.0500(D) CA :: 55.8300(D) CB :: 41.8470(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 :: 8.6040(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 :: 125.8840(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.9540(D) CA :: 60.0690(D) CB :: 63.6860(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4550(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.3700(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.2 C 0.17 Q 0.16 R 0.09 H 0.08 E 0.04 V 0.01 C Shift Assignments>> C :: 176.6290(D) CA :: 56.2540(D) CB :: 32.9800(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 :: 7.9850(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 :: 122.2720(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 P 0.31 C 0.17 K 0.01 HN Overlap>> 1.I54 1.I54 C Shift Assignments>> C :: 176.5160(D) CA :: 62.8830(D) CB :: 32.8250(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 :: 7.9520(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 :: 121.2910(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.T118 1.T118 C Shift Assignments>> C :: 174.5440(D) CA :: 62.0720(D) CB :: 69.9580(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 :: 8.2940(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 :: 118.4020(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.N116 1.N116 1.N125 1.N125 C Shift Assignments>> C :: 174.5610(D) CA :: 58.5630(D) CB :: 64.0650(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3460(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 :: 118.6660(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.18 Q 0.17 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.V96 1.V96 C Shift Assignments>> C :: 176.6045(D) CA :: 56.5240(D) CB :: 33.1210(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 :: 8.4535(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 :: 123.8730(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.14 C 0.02 C Shift Assignments>> C :: 178.4220(D) CA :: 53.2230(D) CB :: 19.1800(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3780(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.3920(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.3800(D) CA :: 45.4270(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4280(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7020(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S62 1.S62 C Shift Assignments>> C :: 174.9130(D) CA :: 58.7360(D) CB :: 64.1120(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2090(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.8780(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.2 D 0.15 R 0.15 F 0.09 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.L10 1.L10 C Shift Assignments>> C :: 178.0070(D) CA :: 55.8080(D) CB :: 42.3090(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 :: 8.3930(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 :: 124.0720(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 HN Overlap>> 1.G92 1.G30 1.G124 1.G92 1.G30 1.G124 C Shift Assignments>> C :: 173.8030(D) CA :: 45.4540(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3580(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.9670(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.19 C 0.09 F 0.07 Y 0.07 L 0.05 HN Overlap>> 1.N12 1.N12 C Shift Assignments>> C :: 175.3010(D) CA :: 53.3410(D) CB :: 38.9340(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 :: 8.2820(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.8690(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 Y 0.17 C 0.17 F 0.15 HN Overlap>> 1.V13 1.V13 C Shift Assignments>> C :: 175.9370(D) CA :: 61.6120(D) CB :: 38.7870(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.0230(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.7670(D) Ave N Shift Values>> N :: 121.46(4.28) 1.H86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.16 Q 0.16 E 0.15 C 0.13 K 0.09 M 0.08 C Shift Assignments>> C :: 174.6725(D) CA :: 55.8150(D) CB :: 30.0800(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.4530(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 123.0130(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.18 E 0.15 Q 0.15 C 0.14 M 0.09 K 0.07 C Shift Assignments>> C :: 174.2870(D) CA :: 55.9190(D) CB :: 30.3850(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.3640(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.0550(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 K 0.17 C 0.17 Q 0.13 R 0.11 H 0.11 E 0.03 C Shift Assignments>> C :: 174.2840(D) CA :: 54.5160(D) CB :: 32.7030(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 :: 8.5220(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 :: 125.0640(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.12 C Shift Assignments>> C :: 177.6150(D) CA :: 63.7900(D) CB :: 32.2570(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) 1.G90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 HN Overlap>> 1.G59 1.G122 1.G28 1.G59 1.G122 1.G28 C Shift Assignments>> C :: 174.9160(D) CA :: 45.5060(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6645(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.6120(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.7700(D) CA :: 45.4380(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.G92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 L 0.1 C 0.02 R 0.01 F 0.01 HN Overlap>> 1.G61 1.G83 1.G61 1.G83 1.G30 1.G124 1.G30 1.G124 C Shift Assignments>> C :: 174.0000(D) CA :: 45.2480(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4225(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.0315(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 Q 0.17 R 0.15 E 0.15 C 0.13 K 0.12 M 0.06 C Shift Assignments>> C :: 175.9360(D) CA :: 55.9460(D) CB :: 29.7550(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 :: 8.3180(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.1680(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 P 0.26 C 0.2 K 0.01 HN Overlap>> 1.K126 1.K104 1.K126 1.K104 C Shift Assignments>> C :: 175.9280(D) CA :: 62.5740(D) CB :: 32.9830(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 :: 8.2770(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.1110(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.17 E 0.15 C 0.14 Q 0.12 M 0.1 K 0.08 V 0.01 HN Overlap>> 1.L72 1.L72 C Shift Assignments>> C :: 176.0950(D) CA :: 56.4340(D) CB :: 30.6880(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 :: 8.5640(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 :: 125.8840(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 P 0.23 C 0.21 K 0.01 I 0.01 HN Overlap>> 1.Q45 1.K78 1.Q45 1.K78 C Shift Assignments>> C :: 176.0830(D) CA :: 62.5770(D) CB :: 33.1500(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 :: 8.4150(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 :: 123.9220(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.2 Q 0.18 C 0.17 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.Y67 1.Y67 C Shift Assignments>> C :: 176.4140(D) CA :: 56.3420(D) CB :: 33.1500(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 :: 8.5630(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 :: 126.7050(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T2 1.T2 C Shift Assignments>> C :: 174.5010(D) CA :: 58.5350(D) CB :: 64.0180(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4390(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 :: 118.0340(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.17 E 0.16 C 0.15 Q 0.13 M 0.09 K 0.07 V 0.01 C Shift Assignments>> C :: 176.2590(D) CA :: 56.7520(D) CB :: 30.5070(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 :: 8.5820(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 :: 123.9150(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.17 Q 0.16 R 0.09 H 0.08 E 0.04 V 0.02 C Shift Assignments>> C :: 176.4110(D) CA :: 56.5290(D) CB :: 32.9830(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 :: 8.3770(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 :: 122.6030(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.18 D 0.17 K 0.15 F 0.07 Y 0.04 C 0.04 N 0.01 G 0.01 HN Overlap>> 1.L39 1.L10 1.L39 1.L10 1.V120 1.V120 C Shift Assignments>> C :: 176.7790(D) CA :: 55.1960(D) CB :: 42.5280(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 :: 8.2870(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.9150(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.24 K 0.14 F 0.08 N 0.07 Y 0.06 C 0.05 R 0.03 C Shift Assignments>> C :: 176.0320(D) CA :: 54.2700(D) CB :: 41.5270(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 :: 8.3590(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 :: 121.4550(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.29 I 0.16 C 0.15 L 0.03 D 0.03 C Shift Assignments>> C :: 176.1950(D) CA :: 58.7190(D) CB :: 39.4730(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 :: 8.2400(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.4640(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K104 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 HN Overlap>> 1.V94 1.V94 C Shift Assignments>> C :: 176.2760(D) CA :: 57.2330(D) CB :: 32.9050(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 :: 8.2500(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 :: 122.1110(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 L 0.23 K 0.13 F 0.1 Y 0.07 N 0.07 C 0.05 R 0.02 HN Overlap>> 1.D115 1.D115 C Shift Assignments>> C :: 176.1120(D) CA :: 54.7320(D) CB :: 41.2760(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 :: 8.1810(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.3070(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.17 C 0.15 E 0.14 M 0.12 Q 0.11 K 0.1 V 0.01 HN Overlap>> 1.I117 1.I117 C Shift Assignments>> C :: 176.4060(D) CA :: 56.5070(D) CB :: 30.9370(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.0650(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.9630(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.V107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 P 0.34 C 0.17 K 0.01 C Shift Assignments>> C :: 176.4020(D) CA :: 62.9740(D) CB :: 32.7110(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 :: 8.2080(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 :: 121.9470(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q108 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 0.14 C 0.13 M 0.05 I 0.01 C Shift Assignments>> C :: 176.0150(D) CA :: 56.0930(D) CB :: 29.6350(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 :: 8.5470(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 :: 124.6950(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.4450(D) CA :: 58.7500(D) CB :: 63.9750(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3960(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 :: 117.8460(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.18 Q 0.17 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.K16 1.K16 C Shift Assignments>> C :: 176.6620(D) CA :: 56.5240(D) CB :: 33.1210(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 :: 8.4450(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 :: 123.7540(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.49 C 0.17 Y 0.16 F 0.14 HN Overlap>> 1.I17 1.I17 C Shift Assignments>> C :: 176.8490(D) CA :: 61.7180(D) CB :: 38.6180(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.2120(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.6030(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 HN Overlap>> 1.G18 1.G18 C Shift Assignments>> C :: 174.1200(D) CA :: 45.3750(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5850(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.7450(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S19 1.S50 1.S19 1.S50 C Shift Assignments>> C :: 174.9130(D) CA :: 58.7360(D) CB :: 64.1120(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2100(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.0420(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.19 D 0.17 R 0.13 F 0.09 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.K127 1.K127 C Shift Assignments>> C :: 177.2350(D) CA :: 55.5390(D) CB :: 42.2570(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 :: 8.4610(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 :: 124.2440(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.23 K 0.13 F 0.1 Y 0.07 N 0.07 C 0.05 R 0.01 HN Overlap>> 1.D105 1.D105 C Shift Assignments>> C :: 175.9100(D) CA :: 54.7220(D) CB :: 41.2530(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 :: 8.2270(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.3070(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.19 C 0.09 Y 0.08 F 0.08 L 0.05 HN Overlap>> 1.S77 1.N125 1.S77 1.N125 C Shift Assignments>> C :: 175.1170(D) CA :: 53.4620(D) CB :: 38.9090(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 :: 8.3200(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.6660(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.47 Y 0.18 C 0.16 F 0.16 HN Overlap>> 1.R106 1.R106 C Shift Assignments>> C :: 176.4060(D) CA :: 61.5330(D) CB :: 38.8410(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.0650(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.9630(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.T76 1.T76 C Shift Assignments>> C :: 174.1010(D) CA :: 62.3480(D) CB :: 69.8750(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 :: 8.2600(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 :: 118.3380(D) Ave N Shift Values>> N :: 115.42(4.75) 1.H119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.16 Q 0.16 E 0.15 C 0.13 K 0.09 M 0.08 HN Overlap>> 1.D40 1.M7 1.D40 1.M7 C Shift Assignments>> C :: 174.2080(D) CA :: 55.8150(D) CB :: 30.0800(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.4860(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.3280(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 V 0.24 K 0.12 M 0.07 R 0.06 Q 0.06 H 0.05 E 0.04 P 0.02 HN Overlap>> 1.L39 1.L101 1.L39 1.L101 C Shift Assignments>> C :: 174.4150(D) CA :: 60.0610(D) CB :: 32.7700(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 :: 8.2750(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 :: 123.9150(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.12 C Shift Assignments>> C :: 177.6150(D) CA :: 63.7900(D) CB :: 32.2570(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) 1.G122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 HN Overlap>> 1.G59 1.G59 1.G28 1.G90 1.G28 1.G90 C Shift Assignments>> C :: 174.9160(D) CA :: 45.5060(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6645(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.6165(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.7700(D) CA :: 45.4380(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.G124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 L 0.09 C 0.02 R 0.01 HN Overlap>> 1.G61 1.G83 1.G92 1.G30 1.G61 1.G83 1.G92 1.G30 C Shift Assignments>> C :: 173.8680(D) CA :: 45.2850(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4010(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.0095(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.21 C 0.08 F 0.08 Y 0.07 L 0.06 HN Overlap>> 1.N116 1.S77 1.N116 1.S77 C Shift Assignments>> C :: 175.1000(D) CA :: 53.3500(D) CB :: 39.1060(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 :: 8.3870(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.6660(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.2 Q 0.19 C 0.18 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.V94 1.V94 1.D40 1.D40 C Shift Assignments>> C :: 176.1840(D) CA :: 56.3800(D) CB :: 33.2350(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 :: 8.3140(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 :: 122.2140(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 Q 0.18 C 0.18 R 0.08 H 0.07 E 0.03 V 0.02 HN Overlap>> 1.L114 1.L114 C Shift Assignments>> C :: 176.1970(D) CA :: 56.4670(D) CB :: 33.2280(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 :: 8.4360(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 :: 124.2440(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 Y 0.18 C 0.17 F 0.16 HN Overlap>> 1.L41 1.L41 C Shift Assignments>> C :: 175.3130(D) CA :: 61.4350(D) CB :: 38.6550(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.3560(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 :: 124.4080(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 R 0.15 H 0.13 E 0.13 K 0.12 M 0.11 Q 0.07 V 0.04 C Shift Assignments>> C :: 174.8070(D) CA :: 58.0880(D) CB :: 31.3700(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 :: 8.0480(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 :: 109.5970(D) Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 128 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 129 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 129 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 370 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 115 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 114 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.Q1 C = 175.5950(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.1387e-01 1.Q1 CA = 56.1570(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.4697e-01 1.Q1 CB = 29.8220(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.2840e-01 1.T2 C = 173.8040(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.7581e-01 1.T2 CA = 62.0640(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5197e-01 1.T2 CB = 70.0520(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.4340e-01 1.T2 H = 8.4385(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.4885e-01 1.T2 N = 118.0200(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.8413e-01 1.A3 C = 175.3570(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.6323e-01 1.A3 CA = 50.7240(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2239e-01 1.A3 CB = 18.5630(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0703e-01 1.A3 H = 8.4530(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7327e-01 1.A3 N = 107.6410(S), Expected = 123.23, Std = 3.5400, ChiSquare = 1.0643e-05 1.P4 C = 176.6150(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.2876e-01 1.P4 CA = 62.9730(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1431e-01 1.P4 CB = 32.6250(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.1132e-01 1.V5 C = 174.7120(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.3272e-01 1.V5 CA = 60.1360(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.1046e-01 1.V5 CB = 32.6250(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5322e-01 1.V5 H = 8.1553(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.4066e-01 1.V5 N = 121.3073(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7060e-01 1.P6 C = 176.5570(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.9830e-01 1.P6 CA = 63.1250(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.9272e-01 1.P6 CB = 32.4200(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.2906e-01 1.M7 C = 174.4690(D), Expected = 176.18, Std = 2.0900, ChiSquare = 4.1298e-01 1.M7 CA = 53.4160(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.2702e-01 1.M7 CB = 32.4200(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.9914e-01 1.M7 H = 8.4930(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.9777e-01 1.M7 N = 122.4390(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.1055e-01 1.P8 C = 176.2730(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.5208e-01 1.P8 CA = 63.3430(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.9318e-01 1.P8 CB = 32.3630(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.6375e-01 1.D9 C = 176.5470(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.3306e-01 1.D9 CA = 54.2430(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.2572e-01 1.D9 CB = 41.1810(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5260e-01 1.D9 H = 8.4770(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.7340e-01 1.D9 N = 120.9630(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3537e-01 1.L10 C = 177.8010(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.8210e-01 1.L10 CA = 55.7380(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5582e-01 1.L10 CB = 42.0900(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0684e-01 1.L10 H = 8.3250(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8380e-01 1.L10 N = 124.0180(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8004e-01 1.K11 C = 176.5710(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7248e-01 1.K11 CA = 57.1640(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.2251e-01 1.K11 CB = 32.7220(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6953e-01 1.K11 H = 8.3260(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2068e-01 1.K11 N = 120.6350(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.1235e-01 1.N12 C = 175.1290(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.3722e-01 1.N12 CA = 53.3410(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.1570e-01 1.N12 CB = 38.9340(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.8520e-01 1.N12 H = 8.2930(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.4053e-01 1.N12 N = 118.8300(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.8020e-01 1.V13 C = 176.3360(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.0629e-01 1.V13 CA = 62.9090(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.8352e-01 1.V13 CB = 32.7320(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.9911e-01 1.V13 H = 8.0120(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7820e-01 1.V13 N = 120.7810(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.3697e-01 1.K14 C = 176.7010(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7567e-01 1.K14 CA = 56.5620(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.6001e-01 1.K14 CB = 32.9430(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.3150e-01 1.K14 H = 8.4660(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.4552e-01 1.K14 N = 125.2970(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5994e-01 1.S15 C = 174.4750(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.3282e-01 1.S15 CA = 58.6860(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.8690e-01 1.S15 CB = 64.0170(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8343e-01 1.S15 H = 8.3020(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7026e-01 1.S15 N = 117.5180(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2506e-01 1.K16 C = 176.6620(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9122e-01 1.K16 CA = 56.5240(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4646e-01 1.K16 CB = 33.1210(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5248e-01 1.K16 H = 8.4450(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.7084e-01 1.K16 N = 123.7510(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.7372e-01 1.I17 C = 176.8490(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.0285e-01 1.I17 CA = 61.7180(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6786e-01 1.I17 CB = 38.6180(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9526e-01 1.I17 H = 8.2120(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2034e-01 1.I17 N = 122.6030(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.8943e-01 1.G18 C = 174.1200(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9421e-01 1.G18 CA = 45.3750(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8512e-01 1.G18 H = 8.5850(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9483e-01 1.G18 N = 113.7450(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9235e-01 1.S19 C = 175.2850(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.9903e-01 1.S19 CA = 58.6530(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7418e-01 1.S19 CB = 64.1340(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2145e-01 1.S19 H = 8.2710(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.8783e-01 1.S19 N = 116.0420(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.4609e-01 1.T20 C = 174.9540(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.1403e-01 1.T20 CA = 62.5290(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.0503e-01 1.T20 CB = 69.6930(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.8189e-01 1.T20 H = 8.3860(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.1383e-01 1.T20 N = 116.1440(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.7886e-01 1.E21 C = 176.2970(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.6888e-01 1.E21 CA = 57.2360(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6794e-01 1.E21 CB = 30.2930(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.6931e-01 1.E21 H = 8.4250(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.7208e-01 1.E21 N = 123.2590(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.5690e-01 1.N22 C = 175.3370(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.7014e-01 1.N22 CA = 53.5980(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.7539e-01 1.N22 CB = 38.7610(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.6649e-01 1.N22 H = 8.4750(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3032e-01 1.N22 N = 119.6510(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.5801e-01 1.L23 C = 177.4950(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.9868e-01 1.L23 CA = 55.6880(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7453e-01 1.L23 CB = 42.3020(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9660e-01 1.L23 H = 8.1610(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.1546e-01 1.L23 N = 122.3960(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.9069e-01 1.K24 C = 176.3540(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.8629e-01 1.K24 CA = 56.4920(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3509e-01 1.K24 CB = 33.1460(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4148e-01 1.K24 H = 8.1850(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9335e-01 1.K24 N = 121.2910(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4903e-01 1.H25 C = 174.4550(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.8654e-01 1.H25 CA = 55.8450(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.7013e-01 1.H25 CB = 30.1680(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.7225e-01 1.H25 H = 8.3160(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.1101e-01 1.H25 N = 119.6510(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.9222e-01 1.Q26 C = 173.9410(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.2441e-01 1.Q26 CA = 53.6020(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.6547e-01 1.Q26 CB = 29.0180(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.2471e-01 1.Q26 H = 8.4440(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.0420e-01 1.Q26 N = 123.3580(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.3538e-01 1.P27 C = 177.6150(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6675e-01 1.P27 CA = 63.7900(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6217e-01 1.P27 CB = 32.2570(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3016e-01 1.G28 C = 174.9160(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7795e-01 1.G28 CA = 45.5060(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0732e-01 1.G28 H = 8.6645(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.0682e-01 1.G28 N = 110.6120(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0769e-01 1.G29 C = 174.7700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.3214e-01 1.G29 CA = 45.4380(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4764e-01 1.G30 C = 173.9640(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.6012e-01 1.G30 CA = 45.2220(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.2390e-01 1.G30 H = 8.3660(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5583e-01 1.G30 N = 108.9695(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.5636e-01 1.K31 C = 176.6670(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8923e-01 1.K31 CA = 56.4920(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3509e-01 1.K31 CB = 33.1460(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4148e-01 1.K31 H = 8.2080(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7607e-01 1.K31 N = 121.0980(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.8984e-01 1.V32 C = 175.9150(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7661e-01 1.V32 CA = 62.5970(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7016e-01 1.V32 CB = 32.9510(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.0174e-01 1.V32 H = 8.2390(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.3932e-01 1.V32 N = 122.4450(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.7377e-01 1.Q33 C = 175.4960(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.7636e-01 1.Q33 CA = 55.7800(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.1201e-01 1.Q33 CB = 29.8080(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.3419e-01 1.Q33 H = 8.5610(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.6329e-01 1.Q33 N = 125.6870(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.0734e-01 1.I34 C = 176.0430(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.1993e-01 1.I34 CA = 61.2810(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.0230e-01 1.I34 CB = 38.6310(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9961e-01 1.I34 H = 8.4030(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.5646e-01 1.I34 N = 124.5720(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.6716e-01 1.I35 C = 175.6540(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.1869e-01 1.I35 CA = 61.1050(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.5054e-01 1.I35 CB = 38.7470(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.5381e-01 1.I35 H = 8.3760(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8773e-01 1.I35 N = 126.5400(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.3526e-01 1.N36 C = 174.9750(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.6910e-01 1.N36 CA = 53.2350(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.7112e-01 1.N36 CB = 39.0130(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.4843e-01 1.N36 H = 8.6190(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.5787e-01 1.N36 N = 124.3700(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.7706e-01 1.K37 C = 176.3640(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.9024e-01 1.K37 CA = 56.6050(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.7539e-01 1.K37 CB = 33.2230(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0781e-01 1.K37 H = 8.4170(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.0518e-01 1.K37 N = 123.2260(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.6381e-01 1.K38 C = 176.4600(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.2829e-01 1.K38 CA = 56.6960(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.0809e-01 1.K38 CB = 33.0080(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.0253e-01 1.K38 H = 8.3560(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8204e-01 1.K38 N = 123.0950(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.8752e-01 1.L39 C = 176.7090(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.8714e-01 1.L39 CA = 55.2620(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6652e-01 1.L39 CB = 42.6230(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6777e-01 1.L39 H = 8.2190(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8650e-01 1.L39 N = 123.9630(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8973e-01 1.D40 C = 176.4140(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.9362e-01 1.D40 CA = 54.1830(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0278e-01 1.D40 CB = 41.1690(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5841e-01 1.D40 H = 8.3910(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.8893e-01 1.D40 N = 122.2750(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.7377e-01 1.L41 C = 177.8850(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5125e-01 1.L41 CA = 55.5020(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5582e-01 1.L41 CB = 41.9570(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5106e-01 1.L41 H = 8.4260(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.6300e-01 1.L41 N = 124.4080(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1354e-01 1.S42 C = 174.5810(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.8191e-01 1.S42 CA = 59.7530(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.1776e-01 1.S42 CB = 63.8300(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.8383e-01 1.S42 H = 8.3970(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.4281e-01 1.S42 N = 116.2060(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.8323e-01 1.N43 C = 175.3110(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.8173e-01 1.N43 CA = 53.4760(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.7284e-01 1.N43 CB = 38.9760(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.6562e-01 1.N43 H = 8.3300(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8734e-01 1.N43 N = 120.6350(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.7224e-01 1.V44 C = 176.4570(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.5956e-01 1.V44 CA = 63.0770(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.3738e-01 1.V44 CB = 32.6670(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7192e-01 1.V44 H = 7.9870(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.5110e-01 1.V44 N = 120.4700(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8268e-01 1.Q45 C = 176.2190(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.6278e-01 1.Q45 CA = 56.1990(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.6237e-01 1.Q45 CB = 29.4900(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.6907e-01 1.Q45 H = 8.4990(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3630e-01 1.Q45 N = 123.9970(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.5394e-01 1.S46 C = 174.7230(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.5225e-01 1.S46 CA = 58.7840(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7534e-01 1.S46 CB = 63.9340(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2786e-01 1.S46 H = 8.3720(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7609e-01 1.S46 N = 117.5320(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2208e-01 1.K47 C = 176.6840(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8245e-01 1.K47 CA = 56.6270(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8328e-01 1.K47 CB = 33.0630(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7811e-01 1.C48 C = 175.1320(D), Expected = 174.95, Std = 2.0700, ChiSquare = 9.2994e-01 1.C48 CA = 58.9650(D), Expected = 58.30, Std = 3.3300, ChiSquare = 8.4172e-01 1.C48 CB = 28.2660(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.8216e-01 1.C48 H = 8.4055(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.8154e-01 1.C48 N = 120.3195(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.7430e-01 1.G49 C = 174.1210(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9379e-01 1.G49 CA = 45.4670(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3042e-01 1.G49 H = 8.5630(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.2000e-01 1.G49 N = 111.9410(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.5732e-01 1.S50 C = 175.0250(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.1385e-01 1.S50 CA = 58.6530(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7418e-01 1.S50 CB = 64.1340(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2145e-01 1.S50 H = 8.2760(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9459e-01 1.S50 N = 116.0420(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.4609e-01 1.K51 C = 176.3760(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.9498e-01 1.K51 CA = 56.7650(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.3298e-01 1.K51 CB = 32.8920(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5430e-01 1.K51 H = 8.5290(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.7207e-01 1.K51 N = 123.4230(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.2906e-01 1.D52 C = 175.8480(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.5244e-01 1.D52 CA = 54.7300(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.8428e-01 1.D52 CB = 41.2780(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0593e-01 1.D52 H = 8.2430(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.0804e-01 1.D52 N = 120.6350(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9690e-01 1.N53 C = 175.0480(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.0130e-01 1.N53 CA = 53.4620(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.6691e-01 1.N53 CB = 38.9090(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9689e-01 1.N53 H = 8.3340(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.9240e-01 1.N53 N = 119.1580(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.5488e-01 1.I54 C = 176.0320(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.2448e-01 1.I54 CA = 61.4900(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6429e-01 1.I54 CB = 38.7640(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.4711e-01 1.I54 H = 8.0030(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.8375e-01 1.I54 N = 121.2910(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.6850e-01 1.K55 C = 176.0400(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.6418e-01 1.K55 CA = 56.2650(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.5552e-01 1.K55 CB = 33.0860(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.6793e-01 1.K55 H = 8.3720(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.6164e-01 1.K55 N = 125.5430(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.3335e-01 1.H56 C = 174.4340(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.7872e-01 1.H56 CA = 56.0010(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.2223e-01 1.H56 CB = 30.2560(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.9383e-01 1.H56 H = 8.5140(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.8699e-01 1.H56 N = 121.6190(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.2963e-01 1.V57 C = 174.2780(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.7999e-01 1.V57 CA = 60.0360(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.9087e-01 1.V57 CB = 32.7700(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8217e-01 1.V57 H = 8.2910(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.9881e-01 1.V57 N = 124.1630(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.0550e-01 1.P58 C = 177.6150(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6675e-01 1.P58 CA = 63.7900(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6217e-01 1.P58 CB = 32.2570(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3016e-01 1.G59 C = 174.9160(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7795e-01 1.G59 CA = 45.5060(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0732e-01 1.G59 H = 8.6645(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.0682e-01 1.G59 N = 110.6165(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0679e-01 1.G60 C = 174.7700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.3214e-01 1.G60 CA = 45.4370(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4823e-01 1.G61 C = 174.1010(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.0221e-01 1.G61 CA = 45.3510(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.9940e-01 1.G61 H = 8.3980(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1668e-01 1.G61 N = 109.0890(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.8066e-01 1.S62 C = 174.4750(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.3282e-01 1.S62 CA = 58.6530(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7418e-01 1.S62 CB = 64.1340(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2145e-01 1.S62 H = 8.2890(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.8783e-01 1.S62 N = 115.8970(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.1336e-01 1.V63 C = 175.9150(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7661e-01 1.V63 CA = 62.5970(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7016e-01 1.V63 CB = 32.9050(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.2212e-01 1.V63 H = 8.2390(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.3932e-01 1.V63 N = 122.4450(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.7377e-01 1.Q64 C = 175.5210(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.8576e-01 1.Q64 CA = 55.7990(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.1864e-01 1.Q64 CB = 29.7120(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.7426e-01 1.Q64 H = 8.5000(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3509e-01 1.Q64 N = 125.2330(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.3776e-01 1.I65 C = 175.6840(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.3110e-01 1.I65 CA = 61.3130(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.1176e-01 1.I65 CB = 38.7540(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.5105e-01 1.I65 H = 8.3410(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2852e-01 1.I65 N = 124.7070(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4807e-01 1.V66 C = 175.4370(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.2327e-01 1.V66 CA = 62.1240(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9817e-01 1.V66 CB = 33.0610(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.5329e-01 1.V66 H = 8.2600(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.6429e-01 1.V66 N = 126.2120(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.6392e-01 1.Y67 C = 175.0100(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.4463e-01 1.Y67 CA = 58.1220(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.9746e-01 1.Y67 CB = 39.1730(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.4574e-01 1.Y67 H = 8.5150(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.8937e-01 1.Y67 N = 126.7390(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.3868e-01 1.K68 C = 173.4760(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.1365e-01 1.K68 CA = 53.7470(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4542e-01 1.K68 CB = 33.1520(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3885e-01 1.K68 H = 8.2200(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6012e-01 1.K68 N = 126.4120(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.5494e-01 1.P69 C = 176.8140(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6619e-01 1.P69 CA = 62.9730(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1431e-01 1.P69 CB = 32.4160(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.3147e-01 1.V70 C = 175.5950(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.8950e-01 1.V70 CA = 62.7900(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.1646e-01 1.V70 CB = 33.0880(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.4148e-01 1.V70 H = 8.2450(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.4645e-01 1.V70 N = 120.9630(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6890e-01 1.D71 C = 176.6350(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.9318e-01 1.D71 CA = 53.7450(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.4156e-01 1.D71 CB = 41.1250(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.7979e-01 1.D71 H = 8.4430(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.1863e-01 1.D71 N = 124.7570(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.8733e-01 1.L72 C = 178.0500(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.9241e-01 1.L72 CA = 55.8300(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.2146e-01 1.L72 CB = 41.8470(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0547e-01 1.L72 H = 8.6040(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.6503e-01 1.L72 N = 125.8840(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.0217e-01 1.S73 C = 174.9540(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.4603e-01 1.S73 CA = 60.0690(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.1460e-01 1.S73 CB = 63.6860(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3860e-01 1.S73 H = 8.4550(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.6676e-01 1.S73 N = 116.3700(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.7960e-01 1.K74 C = 176.6290(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9561e-01 1.K74 CA = 56.2540(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.5173e-01 1.K74 CB = 32.9800(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1499e-01 1.K74 H = 7.9850(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3260e-01 1.K74 N = 122.2720(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.4583e-01 1.V75 C = 176.5160(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.3723e-01 1.V75 CA = 62.8830(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9070e-01 1.V75 CB = 32.8250(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5767e-01 1.V75 H = 7.9520(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.1393e-01 1.V75 N = 121.2910(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7347e-01 1.T76 C = 174.5440(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.9819e-01 1.T76 CA = 62.0720(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5443e-01 1.T76 CB = 69.9580(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.8876e-01 1.T76 H = 8.2940(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.3059e-01 1.T76 N = 118.4020(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.3014e-01 1.S77 C = 174.5610(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.7264e-01 1.S77 CA = 58.5630(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3954e-01 1.S77 CB = 64.0650(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5790e-01 1.S77 H = 8.3460(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1093e-01 1.S77 N = 118.6660(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.9787e-01 1.K78 C = 176.6045(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8584e-01 1.K78 CA = 56.5240(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4646e-01 1.K78 CB = 33.1210(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5248e-01 1.K78 H = 8.4535(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6054e-01 1.K78 N = 123.8730(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.5397e-01 1.A79 C = 178.4220(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.4883e-01 1.A79 CA = 53.2230(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.6656e-01 1.A79 CB = 19.1800(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2599e-01 1.A79 H = 8.3780(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6672e-01 1.A79 N = 125.3920(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.4138e-01 1.G80 C = 174.3800(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.8618e-01 1.G80 CA = 45.4270(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5418e-01 1.G80 H = 8.4280(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.8016e-01 1.G80 N = 108.7020(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0249e-01 1.S81 C = 174.9130(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6474e-01 1.S81 CA = 58.7360(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9383e-01 1.S81 CB = 64.1120(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.3303e-01 1.S81 H = 8.2090(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0421e-01 1.S81 N = 115.8780(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.0908e-01 1.L82 C = 178.0070(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.0751e-01 1.L82 CA = 55.8080(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.2967e-01 1.L82 CB = 42.3090(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9958e-01 1.L82 H = 8.3930(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0199e-01 1.L82 N = 124.0720(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7059e-01 1.G83 C = 173.8030(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.7157e-01 1.G83 CA = 45.4540(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3814e-01 1.G83 H = 8.3580(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.6564e-01 1.G83 N = 108.9670(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.5585e-01 1.N84 C = 175.3010(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.8618e-01 1.N84 CA = 53.3410(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.1570e-01 1.N84 CB = 38.9340(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.8520e-01 1.N84 H = 8.2820(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.2665e-01 1.N84 N = 118.8690(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.8792e-01 1.I85 C = 175.9370(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.6386e-01 1.I85 CA = 61.6120(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.9940e-01 1.I85 CB = 38.7870(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.3805e-01 1.I85 H = 8.0230(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0547e-01 1.I85 N = 120.7670(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7137e-01 1.H86 C = 174.6725(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.6941e-01 1.H86 CA = 55.8150(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.6022e-01 1.H86 CB = 30.0800(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.3839e-01 1.H86 H = 8.4530(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.5410e-01 1.H86 N = 123.0130(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.0612e-01 1.H87 C = 174.2870(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.2496e-01 1.H87 CA = 55.9190(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.9473e-01 1.H87 CB = 30.3850(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.4416e-01 1.H87 H = 8.3640(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.5531e-01 1.H87 N = 121.0550(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.3292e-01 1.K88 C = 174.2840(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.3880e-01 1.K88 CA = 54.5160(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.6857e-01 1.K88 CB = 32.7030(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6102e-01 1.K88 H = 8.5220(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.8004e-01 1.K88 N = 125.0640(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.8700e-01 1.P89 C = 177.6150(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6675e-01 1.P89 CA = 63.7900(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6217e-01 1.P89 CB = 32.2570(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3016e-01 1.G90 C = 174.9160(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7795e-01 1.G90 CA = 45.5060(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0732e-01 1.G90 H = 8.6645(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.0682e-01 1.G90 N = 110.6120(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0769e-01 1.G91 C = 174.7700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.3214e-01 1.G91 CA = 45.4380(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4764e-01 1.G92 C = 174.0000(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.4487e-01 1.G92 CA = 45.2480(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3932e-01 1.G92 H = 8.4225(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.8684e-01 1.G92 N = 109.0315(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.6895e-01 1.Q93 C = 175.9360(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.4790e-01 1.Q93 CA = 55.9460(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.7060e-01 1.Q93 CB = 29.7550(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.5623e-01 1.Q93 H = 8.3180(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.6808e-01 1.Q93 N = 120.1680(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3845e-01 1.V94 C = 175.9280(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7122e-01 1.V94 CA = 62.5740(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7657e-01 1.V94 CB = 32.9830(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.8760e-01 1.V94 H = 8.2770(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.8452e-01 1.V94 N = 122.1110(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3064e-01 1.E95 C = 176.0950(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.9105e-01 1.E95 CA = 56.4340(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.7162e-01 1.E95 CB = 30.6880(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9344e-01 1.E95 H = 8.5640(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.9165e-01 1.E95 N = 125.8840(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.3406e-01 1.V96 C = 176.0830(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.0748e-01 1.V96 CA = 62.5770(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7573e-01 1.V96 CB = 33.1500(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.1449e-01 1.V96 H = 8.4150(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.5200e-01 1.V96 N = 123.9220(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.4002e-01 1.K97 C = 176.4140(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.1003e-01 1.K97 CA = 56.3420(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.8227e-01 1.K97 CB = 33.1500(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3972e-01 1.K97 H = 8.5630(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.3416e-01 1.K97 N = 126.7050(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.3361e-01 1.S98 C = 174.5010(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4484e-01 1.S98 CA = 58.5350(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2879e-01 1.S98 CB = 64.0180(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8290e-01 1.S98 H = 8.4390(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.8755e-01 1.S98 N = 118.0340(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.1828e-01 1.E99 C = 176.2590(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5403e-01 1.E99 CA = 56.7520(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.8580e-01 1.E99 CB = 30.5070(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.7262e-01 1.E99 H = 8.5820(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6929e-01 1.E99 N = 123.9150(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.5109e-01 1.K100 C = 176.4110(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.0884e-01 1.K100 CA = 56.5290(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4824e-01 1.K100 CB = 32.9830(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1366e-01 1.K100 H = 8.3770(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5529e-01 1.K100 N = 122.6030(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.8039e-01 1.L101 C = 176.7790(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.1513e-01 1.L101 CA = 55.1960(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.4222e-01 1.L101 CB = 42.5280(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0769e-01 1.L101 H = 8.2870(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3012e-01 1.L101 N = 123.9150(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9825e-01 1.D102 C = 176.0320(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.3344e-01 1.D102 CA = 54.2700(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.3609e-01 1.D102 CB = 41.5270(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.8961e-01 1.D102 H = 8.3590(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.3267e-01 1.D102 N = 121.4550(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.3480e-01 1.F103 C = 176.1950(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.9695e-01 1.F103 CA = 58.7190(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.0364e-01 1.F103 CB = 39.4730(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.0462e-01 1.F103 H = 8.2400(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.6763e-01 1.F103 N = 121.4640(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.0833e-01 1.K104 C = 176.2760(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.5558e-01 1.K104 CA = 57.2330(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.9765e-01 1.K104 CB = 32.9050(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4849e-01 1.K104 H = 8.2500(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2034e-01 1.K104 N = 122.1110(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.7838e-01 1.D105 C = 176.1120(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.6928e-01 1.D105 CA = 54.7320(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.8349e-01 1.D105 CB = 41.2760(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0689e-01 1.D105 H = 8.1810(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.2399e-01 1.D105 N = 120.3070(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.2919e-01 1.R106 C = 176.4060(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.9843e-01 1.R106 CA = 56.5070(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.0935e-01 1.R106 CB = 30.9370(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9696e-01 1.R106 H = 8.0650(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.7420e-01 1.R106 N = 120.9630(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.6467e-01 1.V107 C = 176.4020(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.8065e-01 1.V107 CA = 62.9740(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.6562e-01 1.V107 CB = 32.7110(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.9153e-01 1.V107 H = 8.2080(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.0259e-01 1.V107 N = 121.9470(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.5892e-01 1.Q108 C = 176.0150(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.7975e-01 1.Q108 CA = 56.0930(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.2362e-01 1.Q108 CB = 29.6350(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.0684e-01 1.Q108 H = 8.5470(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.7942e-01 1.Q108 N = 124.6950(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.8197e-01 1.S109 C = 174.4450(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.1896e-01 1.S109 CA = 58.7500(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.8844e-01 1.S109 CB = 63.9750(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0588e-01 1.S109 H = 8.3960(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.4413e-01 1.S109 N = 117.8460(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5640e-01 1.K110 C = 176.6620(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9122e-01 1.K110 CA = 56.5240(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4646e-01 1.K110 CB = 33.1210(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5248e-01 1.K110 H = 8.4450(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.7084e-01 1.K110 N = 123.7540(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.7323e-01 1.I111 C = 176.8490(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.0285e-01 1.I111 CA = 61.7180(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6786e-01 1.I111 CB = 38.6180(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9526e-01 1.I111 H = 8.2120(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2034e-01 1.I111 N = 122.6030(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.8943e-01 1.G112 C = 174.1200(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9421e-01 1.G112 CA = 45.3750(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8512e-01 1.G112 H = 8.5850(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9483e-01 1.G112 N = 113.7450(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9235e-01 1.S113 C = 174.9130(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6474e-01 1.S113 CA = 58.7360(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9383e-01 1.S113 CB = 64.1120(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.3303e-01 1.S113 H = 8.2100(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0556e-01 1.S113 N = 116.0420(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.4609e-01 1.L114 C = 177.2350(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.0152e-01 1.L114 CA = 55.5390(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.6967e-01 1.L114 CB = 42.2570(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7751e-01 1.L114 H = 8.4610(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2230e-01 1.L114 N = 124.2440(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.4101e-01 1.D115 C = 175.9100(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7948e-01 1.D115 CA = 54.7220(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.8742e-01 1.D115 CB = 41.2530(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.1790e-01 1.D115 H = 8.2270(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.8621e-01 1.D115 N = 120.3070(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.2919e-01 1.N116 C = 175.1170(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.3188e-01 1.N116 CA = 53.4620(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.6691e-01 1.N116 CB = 38.9090(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9689e-01 1.N116 H = 8.3200(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7467e-01 1.N116 N = 118.6660(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.4777e-01 1.I117 C = 176.4060(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7213e-01 1.I117 CA = 61.5330(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.7708e-01 1.I117 CB = 38.8410(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.1681e-01 1.I117 H = 8.0650(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.5187e-01 1.I117 N = 120.9630(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.0756e-01 1.T118 C = 174.1010(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.0303e-01 1.T118 CA = 62.3480(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6058e-01 1.T118 CB = 69.8750(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.2912e-01 1.T118 H = 8.2600(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7427e-01 1.T118 N = 118.3380(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.3901e-01 1.H119 C = 174.2080(D), Expected = 175.25, Std = 1.9700, ChiSquare = 5.9685e-01 1.H119 CA = 55.8150(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.6022e-01 1.H119 CB = 30.0800(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.3839e-01 1.H119 H = 8.4860(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.1753e-01 1.H119 N = 122.3280(D), Expected = 119.69, Std = 4.0000, ChiSquare = 5.0957e-01 1.V120 C = 174.4150(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.2594e-01 1.V120 CA = 60.0610(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.9571e-01 1.V120 CB = 32.7700(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8217e-01 1.V120 H = 8.2750(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.8214e-01 1.V120 N = 123.9150(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.4105e-01 1.P121 C = 177.6150(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6675e-01 1.P121 CA = 63.7900(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6217e-01 1.P121 CB = 32.2570(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3016e-01 1.G122 C = 174.9160(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7795e-01 1.G122 CA = 45.5060(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0732e-01 1.G122 H = 8.6645(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.0682e-01 1.G122 N = 110.6165(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0679e-01 1.G123 C = 174.7700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.3214e-01 1.G123 CA = 45.4380(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4764e-01 1.G124 C = 173.8680(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9915e-01 1.G124 CA = 45.2850(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.6131e-01 1.G124 H = 8.4010(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1302e-01 1.G124 N = 109.0095(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.6448e-01 1.N125 C = 175.1000(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2434e-01 1.N125 CA = 53.3500(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.1950e-01 1.N125 CB = 39.1060(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.0556e-01 1.N125 H = 8.3870(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.4053e-01 1.N125 N = 118.6660(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.4777e-01 1.K126 C = 176.1840(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.1965e-01 1.K126 CA = 56.3800(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9556e-01 1.K126 CB = 33.2350(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0259e-01 1.K126 H = 8.3140(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3627e-01 1.K126 N = 122.2140(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.5751e-01 1.K127 C = 176.1970(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.2470e-01 1.K127 CA = 56.4670(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.2623e-01 1.K127 CB = 33.2280(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0563e-01 1.K127 H = 8.4360(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8181e-01 1.K127 N = 124.2440(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.9688e-01 1.I128 C = 175.3130(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7972e-01 1.I128 CA = 61.4350(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.4794e-01 1.I128 CB = 38.6550(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9013e-01 1.I128 H = 8.3560(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.1101e-01 1.I128 N = 124.4080(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9096e-01 1.E129 C = 174.8070(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9008e-01 1.E129 CA = 58.0880(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.1327e-01 1.E129 CB = 31.3700(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2912e-01 1.E129 H = 8.0480(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.3267e-01 1.E129 N = 109.5970(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.4631e-03