Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.21 S 0.19 E 0.14 R 0.11 H 0.09 M 0.07 I 0.05 L 0.04 V 0.03 T 0.03 C Shift Assignments>> C :: 174.746(D) CA :: 58.377(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.T2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.27 V 0.25 I 0.23 P 0.12 S 0.07 Y 0.02 C Shift Assignments>> C :: 174.404(D) CA :: 62.166(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 :: 8.295(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 :: 116.843(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 M 0.18 H 0.15 R 0.13 E 0.08 N 0.06 Y 0.06 A 0.05 S 0.02 HN Overlap>> 1.A32 1.A32 C Shift Assignments>> C :: 177.165(D) CA :: 55.500(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 :: 8.275(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 :: 125.189(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.26 T 0.24 I 0.19 P 0.15 S 0.1 Y 0.02 C Shift Assignments>> C :: 176.344(D) CA :: 62.495(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 :: 8.141(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 :: 121.948(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.26 T 0.26 V 0.24 P 0.1 S 0.05 Y 0.03 C Shift Assignments>> C :: 175.089(D) CA :: 61.898(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 :: 8.193(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 :: 117.669(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.9 L 0.08 C Shift Assignments>> C :: 174.264(D) CA :: 45.578(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.439(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.621(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.23 Y 0.2 E 0.12 R 0.1 H 0.08 I 0.06 M 0.06 V 0.04 T 0.04 L 0.03 C Shift Assignments>> C :: 174.935(D) CA :: 58.641(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.255(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 :: 116.089(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.19 R 0.15 Y 0.14 H 0.14 M 0.11 S 0.1 L 0.08 I 0.02 V 0.01 T 0.01 C Shift Assignments>> C :: 176.396(D) CA :: 57.361(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 :: 8.625(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 :: 123.158(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 S 0.19 E 0.14 R 0.11 H 0.09 M 0.07 I 0.05 L 0.04 V 0.03 T 0.03 C Shift Assignments>> C :: 175.989(D) CA :: 58.363(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 :: 8.046(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.151(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 E 0.16 H 0.16 M 0.13 Y 0.12 L 0.1 S 0.07 I 0.01 N 0.01 A 0.01 V 0.01 HN Overlap>> 1.R31 1.R31 C Shift Assignments>> C :: 176.677(D) CA :: 56.963(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 :: 8.232(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.690(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.26 V 0.25 I 0.21 P 0.13 S 0.08 Y 0.02 HN Overlap>> 1.S33 1.S33 C Shift Assignments>> C :: 174.693(D) CA :: 62.288(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 :: 8.084(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.962(D) Ave N Shift Values>> N :: 115.42(4.75) 1.M12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 L 0.16 H 0.16 R 0.15 E 0.1 Y 0.08 S 0.03 N 0.03 A 0.02 C Shift Assignments>> C :: 176.295(D) CA :: 56.046(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 :: 8.344(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 :: 122.938(D) Ave N Shift Values>> N :: 120.09(3.57) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 M 0.18 H 0.15 R 0.14 E 0.09 Y 0.07 N 0.04 A 0.03 S 0.03 HN Overlap>> 1.E15 1.A29 1.E15 1.A29 C Shift Assignments>> C :: 177.625(D) CA :: 55.782(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 :: 8.227(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 :: 123.258(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.26 T 0.25 I 0.21 P 0.14 S 0.08 Y 0.02 C Shift Assignments>> C :: 174.786(D) CA :: 62.365(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.994(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.358(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 E 0.16 H 0.16 M 0.13 Y 0.12 L 0.1 S 0.07 I 0.01 N 0.01 A 0.01 V 0.01 HN Overlap>> 1.L13 1.L13 C Shift Assignments>> C :: 176.578(D) CA :: 56.949(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.330(D) 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 :: 123.263(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.28 T 0.25 V 0.23 P 0.08 S 0.04 Y 0.04 E 0.01 C Shift Assignments>> C :: 176.585(D) CA :: 61.742(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 :: 8.081(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 :: 121.448(D) Ave N Shift Values>> N :: 121.46(4.28) 1.M17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.19 M 0.18 H 0.16 R 0.14 E 0.09 Y 0.07 N 0.04 A 0.03 S 0.03 C Shift Assignments>> C :: 176.400(D) CA :: 55.812(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 :: 8.351(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 :: 123.938(D) Ave N Shift Values>> N :: 120.09(3.57) 1.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.22 Y 0.2 E 0.12 R 0.1 H 0.08 M 0.06 I 0.06 V 0.04 L 0.03 T 0.03 C Shift Assignments>> C :: 174.684(D) CA :: 58.587(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.196(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 :: 116.993(D) Ave N Shift Values>> N :: 116.28(3.52) 1.M19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 L 0.18 H 0.16 R 0.14 E 0.1 Y 0.07 N 0.04 S 0.03 A 0.03 HN Overlap>> 1.E24 1.E24 C Shift Assignments>> C :: 176.667(D) CA :: 55.926(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 :: 8.367(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 :: 122.280(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.9 L 0.08 C Shift Assignments>> C :: 173.860(D) CA :: 45.560(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.323(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.748(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 S 0.17 E 0.15 R 0.12 H 0.1 M 0.07 L 0.05 I 0.04 V 0.02 T 0.02 C Shift Assignments>> C :: 175.942(D) CA :: 58.153(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.986(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.328(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 H 0.17 M 0.14 E 0.14 L 0.11 Y 0.1 S 0.06 N 0.01 A 0.01 I 0.01 HN Overlap>> 1.R25 1.R25 C Shift Assignments>> C :: 176.324(D) CA :: 56.726(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 :: 8.406(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.693(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.17 M 0.16 L 0.13 E 0.12 Y 0.09 S 0.05 N 0.02 A 0.01 I 0.01 C Shift Assignments>> C :: 176.312(D) CA :: 56.448(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 :: 8.245(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 :: 122.141(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.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 H 0.17 E 0.14 M 0.14 L 0.11 Y 0.11 S 0.06 N 0.01 I 0.01 A 0.01 HN Overlap>> 1.M19 1.M19 C Shift Assignments>> C :: 176.404(D) CA :: 56.771(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 :: 8.422(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.200(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 M 0.17 R 0.16 L 0.14 E 0.12 Y 0.09 S 0.04 N 0.02 A 0.01 HN Overlap>> 1.E22 1.E22 C Shift Assignments>> C :: 176.304(D) CA :: 56.370(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 :: 8.305(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 :: 122.645(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.V26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.26 T 0.23 I 0.19 P 0.16 S 0.11 Y 0.02 C Shift Assignments>> C :: 176.240(D) CA :: 62.595(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 :: 8.150(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 :: 122.374(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.26 T 0.24 I 0.19 P 0.15 S 0.1 Y 0.02 C Shift Assignments>> C :: 175.936(D) CA :: 62.488(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 :: 8.119(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 :: 123.805(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.39 N 0.32 L 0.08 M 0.06 H 0.05 R 0.04 Y 0.01 E 0.01 C Shift Assignments>> C :: 177.537(D) CA :: 52.827(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.280(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.864(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.4 N 0.32 L 0.08 M 0.06 H 0.04 R 0.03 Y 0.01 E 0.01 HN Overlap>> 1.L13 1.L13 C Shift Assignments>> C :: 177.849(D) CA :: 52.701(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.165(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.305(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 M 0.18 H 0.15 R 0.13 E 0.08 Y 0.06 N 0.06 A 0.04 S 0.02 C Shift Assignments>> C :: 177.626(D) CA :: 55.562(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 :: 8.128(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.552(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 M 0.17 R 0.16 L 0.14 E 0.12 Y 0.09 S 0.04 N 0.02 A 0.02 HN Overlap>> 1.E10 1.E10 C Shift Assignments>> C :: 176.213(D) CA :: 56.338(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 :: 8.198(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.746(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.A32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.4 N 0.32 L 0.08 M 0.06 H 0.04 R 0.03 Y 0.01 E 0.01 HN Overlap>> 1.L3 1.L3 C Shift Assignments>> C :: 177.653(D) CA :: 52.807(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.238(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.131(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 S 0.2 E 0.14 R 0.11 H 0.09 M 0.07 I 0.05 L 0.04 V 0.03 T 0.03 HN Overlap>> 1.T11 1.T11 C Shift Assignments>> C :: 174.356(D) CA :: 58.383(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.138(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 :: 115.004(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.21 S 0.17 E 0.14 R 0.11 H 0.1 M 0.07 L 0.05 I 0.04 V 0.02 T 0.02 C Shift Assignments>> C :: 175.557(D) CA :: 58.190(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 :: 8.085(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.113(D) Ave N Shift Values>> N :: 120.52(4.2) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.36 N 0.32 L 0.09 M 0.07 H 0.05 R 0.04 Y 0.01 E 0.01 C Shift Assignments>> C :: 174.236(D) CA :: 53.187(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 :: 8.291(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 :: 119.999(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.36 P 0.25 N 0.24 L 0.04 M 0.03 H 0.02 R 0.01 C Shift Assignments>> CA :: 51.410(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 :: 8.213(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 :: 119.898(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.26 P 0.23 V 0.19 T 0.16 I 0.12 C Shift Assignments>> C :: 176.808(D) CA :: 63.655(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.H38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 M 0.18 H 0.15 R 0.14 E 0.09 Y 0.07 N 0.05 A 0.04 S 0.03 C Shift Assignments>> C :: 174.648(D) CA :: 55.717(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 :: 8.421(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 :: 118.623(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 H 0.17 R 0.15 L 0.15 E 0.11 Y 0.08 S 0.04 N 0.03 A 0.02 C Shift Assignments>> C :: 175.855(D) CA :: 56.182(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 :: 8.145(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 :: 122.231(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.A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.4 N 0.32 L 0.08 M 0.06 H 0.04 R 0.03 Y 0.01 E 0.01 C Shift Assignments>> C :: 177.722(D) CA :: 52.740(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.362(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.083(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.26 T 0.23 I 0.19 P 0.16 S 0.11 Y 0.02 C Shift Assignments>> C :: 176.100(D) CA :: 62.593(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 :: 8.000(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.282(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 H 0.17 E 0.15 M 0.14 Y 0.11 L 0.11 S 0.06 N 0.01 I 0.01 A 0.01 C Shift Assignments>> C :: 176.158(D) CA :: 56.784(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 :: 8.353(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.053(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Y43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.2 E 0.16 S 0.15 R 0.13 H 0.11 M 0.08 L 0.05 I 0.03 V 0.02 T 0.02 C Shift Assignments>> C :: 175.698(D) CA :: 57.931(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 :: 8.043(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 :: 121.043(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 M 0.17 H 0.14 R 0.13 E 0.08 N 0.07 Y 0.06 A 0.06 S 0.02 C Shift Assignments>> C :: 177.228(D) CA :: 55.365(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 :: 8.125(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 :: 123.471(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 M 0.17 H 0.15 R 0.13 E 0.08 N 0.07 Y 0.06 A 0.05 S 0.02 C Shift Assignments>> C :: 177.513(D) CA :: 55.447(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 :: 8.188(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 :: 122.928(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.27 T 0.26 V 0.24 P 0.09 S 0.05 Y 0.03 C Shift Assignments>> C :: 175.089(D) CA :: 61.879(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.956(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 :: 113.286(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.09 R 0.01 C Shift Assignments>> C :: 173.551(D) CA :: 45.352(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.330(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.481(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.23 Y 0.19 E 0.11 R 0.09 I 0.08 H 0.07 V 0.05 T 0.05 M 0.05 L 0.03 C Shift Assignments>> CA :: 58.967(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.954(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 :: 121.412(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.26 P 0.23 V 0.19 T 0.16 I 0.12 C Shift Assignments>> C :: 176.548(D) CA :: 63.645(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.G50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.93 L 0.06 C Shift Assignments>> CA :: 46.401(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.058(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.736(D) Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 50 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 50 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 50 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 97 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 47 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 47 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S1 C = 174.746(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4160e-01 1.S1 CA = 58.377(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.6839e-01 1.T2 C = 174.404(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3841e-01 1.T2 CA = 62.166(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8337e-01 1.T2 H = 8.295(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2931e-01 1.T2 N = 116.843(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.6450e-01 1.L3 C = 177.165(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.2957e-01 1.L3 CA = 55.500(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5507e-01 1.L3 H = 8.275(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4481e-01 1.L3 N = 125.189(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9333e-01 1.V4 C = 176.344(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.0316e-01 1.V4 CA = 62.495(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.9861e-01 1.V4 H = 8.141(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.2401e-01 1.V4 N = 121.948(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.5874e-01 1.T5 C = 175.089(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.5509e-01 1.T5 CA = 61.898(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.0106e-01 1.T5 H = 8.193(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.3957e-01 1.T5 N = 117.669(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.3588e-01 1.G6 C = 174.264(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.3400e-01 1.G6 CA = 45.578(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.6489e-01 1.G6 H = 8.439(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6683e-01 1.G6 N = 111.621(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.1417e-01 1.S7 C = 174.935(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.5469e-01 1.S7 CA = 58.641(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6956e-01 1.S7 H = 8.255(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6620e-01 1.S7 N = 116.089(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.5673e-01 1.E8 C = 176.396(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.0795e-01 1.E8 CA = 57.361(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.8435e-01 1.E8 H = 8.625(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.1707e-01 1.E8 N = 123.158(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.7464e-01 1.Y9 C = 175.989(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.6725e-01 1.Y9 CA = 58.363(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2604e-01 1.Y9 H = 8.046(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.0741e-01 1.Y9 N = 120.151(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2999e-01 1.E10 C = 176.677(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.2116e-01 1.E10 CA = 56.963(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.6437e-01 1.E10 H = 8.232(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.6808e-01 1.E10 N = 121.690(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.6944e-01 1.T11 C = 174.693(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3073e-01 1.T11 CA = 62.288(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.7905e-01 1.T11 H = 8.084(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0134e-01 1.T11 N = 114.962(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.2319e-01 1.M12 C = 176.295(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.5612e-01 1.M12 CA = 56.046(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.7710e-01 1.M12 H = 8.344(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.8866e-01 1.M12 N = 122.938(D), Expected = 120.09, Std = 3.5700, ChiSquare = 4.2501e-01 1.L13 C = 177.625(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4843e-01 1.L13 CA = 55.782(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.3937e-01 1.L13 H = 8.227(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9632e-01 1.L13 N = 123.258(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2000e-01 1.T14 C = 174.786(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.8884e-01 1.T14 CA = 62.365(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5535e-01 1.T14 H = 7.994(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.9153e-01 1.T14 N = 114.358(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.2308e-01 1.E15 C = 176.578(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.8097e-01 1.E15 CA = 56.949(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.5911e-01 1.E15 H = 8.330(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.0000e+00 1.E15 N = 123.263(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.5620e-01 1.I16 C = 176.585(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.0186e-01 1.I16 CA = 61.742(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6072e-01 1.I16 H = 8.081(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.6979e-01 1.I16 N = 121.448(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9776e-01 1.M17 C = 176.400(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.1617e-01 1.M17 CA = 55.812(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.9369e-01 1.M17 H = 8.351(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.7945e-01 1.M17 N = 123.938(D), Expected = 120.09, Std = 3.5700, ChiSquare = 2.8109e-01 1.S18 C = 174.684(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.7032e-01 1.S18 CA = 58.587(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.4877e-01 1.S18 H = 8.196(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.8679e-01 1.S18 N = 116.993(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3948e-01 1.M19 C = 176.667(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.1575e-01 1.M19 CA = 55.926(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.3424e-01 1.M19 H = 8.367(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.5846e-01 1.M19 N = 122.280(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.3958e-01 1.G20 C = 173.860(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9576e-01 1.G20 CA = 45.560(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7547e-01 1.G20 H = 8.323(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9141e-01 1.G20 N = 109.748(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.8392e-01 1.Y21 C = 175.942(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.8534e-01 1.Y21 CA = 58.153(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.9269e-01 1.Y21 H = 7.986(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.4729e-01 1.Y21 N = 120.328(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.6354e-01 1.E22 C = 176.324(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.7948e-01 1.E22 CA = 56.726(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.7625e-01 1.E22 H = 8.406(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.9751e-01 1.E22 N = 122.693(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.6102e-01 1.R23 C = 176.312(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.6150e-01 1.R23 CA = 56.448(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8914e-01 1.R23 H = 8.245(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9346e-01 1.R23 N = 122.141(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.1556e-01 1.E24 C = 176.404(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.1113e-01 1.E24 CA = 56.771(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.9280e-01 1.E24 H = 8.422(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.7609e-01 1.E24 N = 122.200(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.6019e-01 1.R25 C = 176.304(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.5836e-01 1.R25 CA = 56.370(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.6253e-01 1.R25 H = 8.305(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.1514e-01 1.R25 N = 122.645(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.1612e-01 1.V26 C = 176.240(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.4419e-01 1.V26 CA = 62.595(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7071e-01 1.V26 H = 8.150(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.3448e-01 1.V26 N = 122.374(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.8577e-01 1.V27 C = 175.936(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.6791e-01 1.V27 CA = 62.488(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.9944e-01 1.V27 H = 8.119(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9855e-01 1.V27 N = 123.805(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.5720e-01 1.A28 C = 177.537(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.2407e-01 1.A28 CA = 52.827(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.7439e-01 1.A28 H = 8.280(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9393e-01 1.A28 N = 127.864(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.9052e-01 1.A29 C = 177.849(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.5919e-01 1.A29 CA = 52.701(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.2453e-01 1.A29 H = 8.165(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5348e-01 1.A29 N = 123.305(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.8310e-01 1.L30 C = 177.626(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4805e-01 1.L30 CA = 55.562(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7828e-01 1.L30 H = 8.128(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.7531e-01 1.L30 N = 121.552(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.3705e-01 1.R31 C = 176.213(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.2269e-01 1.R31 CA = 56.338(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.5165e-01 1.R31 H = 8.198(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.4511e-01 1.R31 N = 121.746(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.9713e-01 1.A32 C = 177.653(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.6742e-01 1.A32 CA = 52.807(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.6644e-01 1.A32 H = 8.238(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4950e-01 1.A32 N = 125.131(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.9126e-01 1.S33 C = 174.356(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7801e-01 1.S33 CA = 58.383(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.7067e-01 1.S33 H = 8.138(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.0980e-01 1.S33 N = 115.004(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.1698e-01 1.Y34 C = 175.557(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.3712e-01 1.Y34 CA = 58.190(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.8093e-01 1.Y34 H = 8.085(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.4751e-01 1.Y34 N = 122.113(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.0448e-01 1.N35 C = 174.236(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.6350e-01 1.N35 CA = 53.187(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5106e-01 1.N35 H = 8.291(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.3801e-01 1.N35 N = 119.999(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.9081e-01 1.N36 CA = 51.410(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.5722e-01 1.N36 H = 8.213(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.4024e-01 1.N36 N = 119.898(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.1018e-01 1.P37 C = 176.808(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6936e-01 1.P37 CA = 63.655(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.3069e-01 1.H38 C = 174.648(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.5992e-01 1.H38 CA = 55.717(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.2813e-01 1.H38 H = 8.421(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.9010e-01 1.H38 N = 118.623(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.8966e-01 1.R39 C = 175.855(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.8455e-01 1.R39 CA = 56.182(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.9907e-01 1.R39 H = 8.145(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.7624e-01 1.R39 N = 122.231(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9738e-01 1.A40 C = 177.722(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.9326e-01 1.A40 CA = 52.740(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3990e-01 1.A40 H = 8.362(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.8716e-01 1.A40 N = 126.083(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.2028e-01 1.V41 C = 176.100(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.0055e-01 1.V41 CA = 62.593(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7127e-01 1.V41 H = 8.000(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6513e-01 1.V41 N = 119.282(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8236e-01 1.E42 C = 176.158(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.1502e-01 1.E42 CA = 56.784(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.9760e-01 1.E42 H = 8.353(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6890e-01 1.E42 N = 124.053(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.3099e-01 1.Y43 C = 175.698(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.8096e-01 1.Y43 CA = 57.931(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.3681e-01 1.Y43 H = 8.043(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.0435e-01 1.Y43 N = 121.043(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.0090e-01 1.L44 C = 177.228(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.0432e-01 1.L44 CA = 55.365(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0471e-01 1.L44 H = 8.125(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.7167e-01 1.L44 N = 123.471(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.7955e-01 1.L45 C = 177.513(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.9167e-01 1.L45 CA = 55.447(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.3527e-01 1.L45 H = 8.188(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4848e-01 1.L45 N = 122.928(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.8420e-01 1.T46 C = 175.089(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.5509e-01 1.T46 CA = 61.879(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.9525e-01 1.T46 H = 7.956(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.4691e-01 1.T46 N = 113.286(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.5324e-01 1.G47 C = 173.551(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6526e-01 1.G47 CA = 45.352(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.9881e-01 1.G47 H = 8.330(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.0000e+00 1.G47 N = 111.481(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.3981e-01 1.I48 CA = 58.967(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2404e-01 1.I48 H = 7.954(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.3165e-01 1.I48 N = 121.412(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9105e-01 1.P49 C = 176.548(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.9358e-01 1.P49 CA = 63.645(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.3582e-01 1.G50 CA = 46.401(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.3285e-01 1.G50 H = 8.058(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.7561e-01 1.G50 N = 115.736(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.1701e-01