Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 C 0.18 K 0.16 Q 0.12 H 0.11 R 0.1 E 0.03 C Shift Assignments>> CA :: 53.847 CB :: 32.715 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 :: 8.813 HA :: 4.891 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.465 Ave N Shift Values>> N :: 120.09(3.57) 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.42 V 0.38 C 0.15 I 0.01 C Shift Assignments>> C :: 176.389(D) CA :: 63.106(D) CB :: 31.985(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.L3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 D 0.18 K 0.16 R 0.15 F 0.07 Y 0.05 C 0.04 N 0.01 HN Overlap>> 1.K10 1.M7 1.K10 1.M7 C Shift Assignments>> C :: 177.206(D) CA :: 55.101(D) CB :: 42.413(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 :: 8.186(D) HA :: 4.445 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 :: 122.335(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 0.45 P 0.24 C 0.22 K 0.02 R 0.01 HN Overlap>> 1.N20 1.N20 1.D22 1.D22 C Shift Assignments>> C :: 176.429(D) CA :: 62.291(D) CB :: 32.861(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 :: 7.918(D) HA :: 4.223 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 :: 120.098(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.479(D) CA :: 45.218(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.355(D) HA2 :: 3.988 HA3 :: 3.988 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.194(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.27 C 0.13 D 0.09 L 0.08 I 0.07 N 0.02 K 0.01 C Shift Assignments>> C :: 175.330(D) CA :: 57.563(D) CB :: 39.941(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.975(D) HA :: 4.707 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 :: 119.657(D) Ave N Shift Values>> N :: 120.45(4.18) 1.M7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 Q 0.18 K 0.18 C 0.17 R 0.08 H 0.08 E 0.02 HN Overlap>> 1.K10 1.K10 1.L3 1.L3 C Shift Assignments>> C :: 175.394(D) CA :: 55.190(D) CB :: 33.184 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 :: 8.161(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 :: 122.332(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent 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 C Shift Assignments>> C :: 176.293(D) CA :: 56.660(D) CB :: 33.233(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 :: 8.156 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 :: 123.131 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 R 0.17 E 0.16 C 0.14 Q 0.14 M 0.09 K 0.07 C Shift Assignments>> C :: 176.249(D) CA :: 56.562(D) CB :: 30.448(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 :: 8.409(D) HA :: 4.353 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 :: 122.454(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K10 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 0.15 R 0.09 H 0.09 E 0.04 V 0.02 HN Overlap>> 1.M7 1.L3 1.M7 1.L3 C Shift Assignments>> C :: 176.277(D) CA :: 56.370(D) CB :: 32.922(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 :: 8.230(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 :: 122.371(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K11 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 0.15 R 0.1 H 0.09 E 0.04 V 0.01 C Shift Assignments>> C :: 175.083(D) CA :: 56.211(D) CB :: 32.889(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 :: 8.561(D) HA :: 4.388 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 :: 122.007(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.23 K 0.18 C 0.16 Q 0.12 R 0.11 H 0.11 E 0.04 C Shift Assignments>> C :: 175.091(D) CA :: 54.957(D) CB :: 32.639(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 :: 8.041(D) HA :: 4.402 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 :: 121.105(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.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.43 A 0.37 C 0.15 K 0.02 C Shift Assignments>> C :: 175.349(D) CA :: 50.808(D) CB :: 22.870(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.672(D) HA :: 4.432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.407(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 171.958(D) CA :: 62.202(D) CB :: 70.536(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 :: 8.004(D) HA :: 4.332 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 :: 116.971(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 R 0.21 K 0.18 D 0.1 F 0.1 Y 0.06 C 0.05 G 0.01 C Shift Assignments>> C :: 172.963(D) CA :: 56.409(D) CB :: 42.597(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 :: 8.708(D) HA :: 4.693 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 :: 125.257(D) Ave N Shift Values>> N :: 120.45(4.18) 1.Y16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.25 C 0.12 D 0.11 L 0.11 I 0.05 N 0.03 K 0.02 C Shift Assignments>> C :: 175.791(D) CA :: 57.213(D) CB :: 40.116(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.599(D) HA :: 4.583 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.917(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L17 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 C Shift Assignments>> C :: 177.966(D) CA :: 53.008(D) CB :: 45.829(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 :: 9.349(D) HA :: 4.360 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 :: 124.387(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Y18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.29 C 0.14 I 0.09 D 0.07 L 0.06 N 0.02 C Shift Assignments>> C :: 173.742(D) CA :: 57.678(D) CB :: 39.526(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 :: 7.698(D) HA :: 4.658 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 114.976(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 E 0.2 N 0.17 M 0.16 Y 0.05 K 0.05 Q 0.03 F 0.03 C Shift Assignments>> C :: 173.546(D) CA :: 54.188(D) CB :: 36.091(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 :: 6.678(D) HA :: 4.426 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.108(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.55 C 0.19 M 0.07 E 0.05 Y 0.04 F 0.03 D 0.02 K 0.01 HN Overlap>> 1.V4 1.D22 1.V4 1.D22 C Shift Assignments>> C :: 175.021(D) CA :: 52.227(D) CB :: 36.770(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.948(D) HA :: 4.812 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 :: 120.106(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.26 I 0.14 C 0.13 K 0.06 L 0.05 D 0.02 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 174.094(D) CA :: 59.339(D) CB :: 40.678(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 :: 7.291(D) HA :: 4.244 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.802(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 L 0.27 K 0.09 N 0.08 R 0.06 C 0.04 F 0.04 Y 0.02 G 0.01 HN Overlap>> 1.N20 1.V4 1.N20 1.V4 C Shift Assignments>> C :: 176.194(D) CA :: 52.482(D) CB :: 42.099(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.982(D) HA :: 4.719 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 :: 120.145(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.867(D) CA :: 47.366(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.706(D) HA2 :: 4.031 HA3 :: 4.031 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.088(D) Ave N Shift Values>> N :: 109.67(3.87) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 E 0.15 K 0.12 H 0.11 R 0.11 I 0.1 Q 0.1 V 0.03 M 0.02 C Shift Assignments>> C :: 179.343(D) CA :: 59.436(D) CB :: 29.522(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.982(D) HA :: 4.378 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 :: 121.924(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 R 0.14 K 0.14 H 0.12 M 0.11 E 0.11 V 0.06 Q 0.05 C Shift Assignments>> C :: 178.093(D) CA :: 58.495(D) CB :: 31.653(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 :: 8.183(D) HA :: 4.402 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 :: 122.570(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.22 Y 0.18 C 0.1 L 0.09 I 0.06 R 0.05 D 0.03 HN Overlap>> 1.E88 1.E88 C Shift Assignments>> C :: 177.680(D) CA :: 58.897(D) CB :: 41.674(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 :: 8.105(D) HA :: 4.404 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.697(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 I 0.15 E 0.12 R 0.09 H 0.08 V 0.08 K 0.07 Q 0.06 M 0.02 P 0.01 C Shift Assignments>> C :: 177.870(D) CA :: 60.502(D) CB :: 29.835(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.990(D) HA :: 4.360 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.993(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.Y28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.42 C 0.21 Y 0.18 F 0.13 E 0.03 C Shift Assignments>> C :: 178.028(D) CA :: 61.130(D) CB :: 37.852(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 :: 7.693(D) HA :: 4.675 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 :: 120.144(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.25 L 0.17 F 0.16 Y 0.12 R 0.1 D 0.07 C 0.07 I 0.02 C Shift Assignments>> C :: 178.312(D) CA :: 57.582(D) CB :: 42.017(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 :: 8.140(D) HA :: 4.433 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.307(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.25 F 0.18 L 0.14 Y 0.13 R 0.09 C 0.08 D 0.05 I 0.03 HN Overlap>> 1.T43 1.T43 C Shift Assignments>> C :: 178.524(D) CA :: 58.108(D) CB :: 41.959(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 :: 8.117(D) HA :: 4.396 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.477(D) Ave N Shift Values>> N :: 121.86(3.9) 1.H31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 R 0.16 I 0.13 Q 0.12 K 0.11 E 0.09 H 0.08 L 0.06 C Shift Assignments>> C :: 178.179(D) CA :: 58.609(D) CB :: 27.833(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.757(D) HA :: 4.784 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 :: 114.178(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 R 0.15 E 0.13 H 0.13 K 0.12 M 0.11 Q 0.07 V 0.05 C Shift Assignments>> C :: 178.694(D) CA :: 58.226(D) CB :: 31.425(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 :: 7.692(D) HA :: 4.388 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 :: 120.840(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 K 0.21 D 0.17 F 0.14 Y 0.1 C 0.06 R 0.04 N 0.02 I 0.01 C Shift Assignments>> C :: 177.727(D) CA :: 56.163(D) CB :: 41.534(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.393(D) HA :: 4.417 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.614(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 E 0.16 R 0.12 H 0.12 Q 0.1 K 0.09 I 0.08 V 0.04 M 0.03 HN Overlap>> 1.I21 1.I21 C Shift Assignments>> C :: 176.255(D) CA :: 59.385(D) CB :: 29.884(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.296(D) HA :: 4.400 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.882(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.27 L 0.08 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 174.868(D) CA :: 52.320(D) CB :: 39.704(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.564(D) HA :: 4.814 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 :: 112.301(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.4 C 0.13 C Shift Assignments>> C :: 175.027(D) CA :: 63.557(D) CB :: 32.462(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 :: 7.010(D) HA :: 4.231 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 :: 120.551(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 M 0.18 C 0.18 R 0.11 Q 0.11 H 0.1 E 0.06 V 0.02 C Shift Assignments>> C :: 176.525(D) CA :: 56.867(D) CB :: 32.582(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 :: 8.888(D) HA :: 4.391 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 :: 124.594(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.5 D 0.33 C 0.14 G 0.01 C Shift Assignments>> C :: 172.641(D) CA :: 52.407(D) CB :: 41.806(D) CG :: 175.686 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.958(D) HA :: 4.831 HD21 :: 7.399 HD22 :: 6.748 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.595(D) ND2 :: 114.202 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 V 0.17 E 0.1 I 0.09 K 0.06 Q 0.04 M 0.04 Y 0.04 F 0.01 C Shift Assignments>> C :: 173.582(D) CA :: 60.515(D) CB :: 35.032(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 :: 8.582(D) HA :: 4.238 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 :: 116.506(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 L 0.28 K 0.14 R 0.08 F 0.06 N 0.05 C 0.04 Y 0.04 C Shift Assignments>> C :: 176.659(D) CA :: 53.761(D) CB :: 42.075(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 :: 8.343(D) HA :: 4.772 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 :: 125.605(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.6 C 0.23 V 0.06 Y 0.05 F 0.03 C Shift Assignments>> C :: 176.745(D) CA :: 63.743(D) CB :: 36.933(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 :: 7.731(D) HA :: 4.194 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 :: 118.578(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.2 Y 0.18 L 0.12 C 0.09 D 0.05 I 0.05 R 0.03 HN Overlap>> 1.N80 1.N80 C Shift Assignments>> C :: 178.375(D) CA :: 58.296(D) CB :: 41.391(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 :: 8.415(D) HA :: 4.740 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 :: 122.034(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> C :: 175.442(D) CA :: 67.026(D) CB :: 67.405(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 :: 8.046(D) HA :: 4.266 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 :: 118.548(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 R 0.19 F 0.16 L 0.14 Y 0.11 C 0.08 D 0.04 I 0.02 G 0.01 C Shift Assignments>> C :: 177.923(D) CA :: 58.310(D) CB :: 42.487(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.969(D) HA :: 4.374 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.608(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 I 0.19 E 0.1 V 0.08 R 0.08 H 0.07 K 0.07 Q 0.05 P 0.02 M 0.01 C Shift Assignments>> C :: 178.176(D) CA :: 60.784(D) CB :: 29.711(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 :: 8.682(D) HA :: 4.280 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.812(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.R46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 E 0.16 R 0.14 H 0.12 Q 0.09 V 0.06 K 0.06 I 0.05 M 0.04 C Shift Assignments>> C :: 178.914(D) CA :: 59.442(D) CB :: 30.415(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.816(D) HA :: 4.370 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.677(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.A47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.5 L 0.22 C 0.13 M 0.06 V 0.04 T 0.02 C Shift Assignments>> C :: 179.703(D) CA :: 55.081(D) CB :: 20.861(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.450(D) HA :: 4.173 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.587(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.78 C 0.14 Y 0.02 F 0.02 V 0.01 HN Overlap>> 1.T59 1.T59 C Shift Assignments>> C :: 177.227(D) CA :: 65.422(D) CB :: 38.195(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 :: 8.474(D) HA :: 4.177 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.450(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 E 0.17 H 0.14 R 0.14 Q 0.13 K 0.11 M 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 176.805(D) CA :: 58.285(D) CB :: 29.912(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 :: 8.073(D) HA :: 4.345 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.070(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.11 C 0.01 C Shift Assignments>> C :: 177.195(D) CA :: 52.212(D) CB :: 18.767(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.029(D) HA :: 4.347 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.230(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 H 0.16 E 0.15 K 0.14 R 0.14 C 0.13 M 0.05 I 0.01 C Shift Assignments>> C :: 176.766 CA :: 56.522(D) CB :: 29.526(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 :: 8.834(D) HA :: 4.301 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 :: 124.040(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 R 0.18 C 0.15 H 0.15 L 0.14 E 0.1 M 0.02 I 0.01 C Shift Assignments>> C :: 175.098(D) CA :: 55.373(D) CB :: 28.084(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 :: 8.927(D) HA :: 4.382 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 :: 130.487(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.23 M 0.21 C 0.19 K 0.18 R 0.05 H 0.05 E 0.03 V 0.01 C Shift Assignments>> C :: 175.856(D) CA :: 56.295(D) CB :: 33.867(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 :: 7.055(D) HA :: 4.360 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.255(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.22 F 0.2 I 0.13 E 0.09 M 0.01 D 0.01 N 0.01 L 0.01 C Shift Assignments>> C :: 174.196 CA :: 58.141 CB :: 37.953 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 :: 8.537 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 :: 120.149 Ave N Shift Values>> N :: 120.52(4.2) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 Q 0.23 C 0.18 K 0.17 H 0.04 R 0.04 E 0.04 C Shift Assignments>> C :: 176.734 CA :: 55.322 CB :: 34.044 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 :: 8.479 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 :: 126.448 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 C 0.17 K 0.17 Q 0.15 H 0.09 R 0.09 E 0.02 C Shift Assignments>> C :: 173.959(D) CA :: 54.188(D) CB :: 32.922(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 :: 8.895 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 126.516 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.S57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.622(D) CA :: 56.812(D) CB :: 64.959(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.631(D) HA :: 4.592 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 :: 120.476(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.19 R 0.18 K 0.17 Y 0.13 C 0.11 L 0.08 I 0.05 G 0.01 D 0.01 C Shift Assignments>> C :: 173.997(D) CA :: 59.555(D) CB :: 42.545(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 :: 8.711(D) HA :: 4.363 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.977(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.I48 1.I48 C Shift Assignments>> C :: 174.639(D) CA :: 62.168(D) CB :: 68.745(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 :: 8.458(D) HA :: 4.477 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.345(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.34 R 0.26 D 0.13 G 0.08 C 0.04 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 178.515(D) CA :: 54.297(D) CB :: 43.491(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 :: 8.719(D) HA :: 4.549 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 :: 127.233(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.728(D) CA :: 60.563(D) CB :: 71.046(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 :: 8.985(D) HA :: 4.447 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 :: 113.863(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 I 0.24 E 0.1 K 0.1 H 0.07 R 0.07 Q 0.07 V 0.04 P 0.01 M 0.01 C Shift Assignments>> C :: 179.069(D) CA :: 60.493(D) CB :: 29.153(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 :: 8.989(D) HA :: 4.358 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.959(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 I 0.14 E 0.13 K 0.12 H 0.1 Q 0.1 R 0.09 V 0.02 M 0.02 C Shift Assignments>> C :: 179.684(D) CA :: 59.685(D) CB :: 29.267(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 :: 8.482(D) HA :: 4.328 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.389(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 E 0.17 R 0.15 H 0.14 Q 0.11 K 0.08 M 0.05 I 0.03 V 0.02 C Shift Assignments>> C :: 178.408(D) CA :: 58.561(D) CB :: 30.172(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.547(D) HA :: 4.309 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.424(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 I 0.17 E 0.12 K 0.09 R 0.09 H 0.09 Q 0.07 V 0.05 M 0.01 C Shift Assignments>> C :: 178.750(D) CA :: 60.252(D) CB :: 29.539(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 :: 8.401(D) HA :: 4.327 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.724(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.63 P 0.24 C 0.09 I 0.02 C Shift Assignments>> C :: 178.441(D) CA :: 66.427(D) CB :: 31.628(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 :: 7.351(D) HA :: 4.139 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.366(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.79 C 0.13 Y 0.03 F 0.03 C Shift Assignments>> C :: 178.084(D) CA :: 65.278(D) CB :: 38.456(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 :: 7.182(D) HA :: 4.197 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 :: 120.068(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.54 C 0.25 V 0.09 Y 0.05 F 0.03 E 0.01 C Shift Assignments>> C :: 178.894(D) CA :: 63.589(D) CB :: 36.666(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 :: 7.784(D) HA :: 4.406 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.040(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Q69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 I 0.15 K 0.13 Q 0.12 R 0.12 E 0.11 H 0.09 L 0.03 M 0.01 C Shift Assignments>> C :: 178.390(D) CA :: 58.939(D) CB :: 28.208(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 :: 8.460(D) HA :: 4.370 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 :: 121.640(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 E 0.17 R 0.14 H 0.13 Q 0.11 K 0.07 M 0.05 I 0.04 V 0.03 C Shift Assignments>> C :: 177.717(D) CA :: 58.844(D) CB :: 30.237(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.568(D) HA :: 4.412 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.335(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.L71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 D 0.21 K 0.19 F 0.1 Y 0.07 C 0.05 R 0.05 N 0.03 C Shift Assignments>> C :: 179.354(D) CA :: 55.398(D) CB :: 41.681(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.615(D) HA :: 4.437 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.623(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 176.722(D) CA :: 46.494(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.377(D) HA2 :: 4.067 HA3 :: 4.067 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.213(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 K 0.19 M 0.14 R 0.1 Q 0.1 H 0.08 V 0.07 E 0.06 C Shift Assignments>> C :: 177.323(D) CA :: 58.232(D) CB :: 32.667(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.645(D) HA :: 4.437 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 :: 125.363(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.033(D) CA :: 60.297(D) CB :: 65.147(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.199(D) HA :: 4.535 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.323(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.17 I 0.13 C 0.05 V 0.02 C Shift Assignments>> C :: 177.912(D) CA :: 56.742(D) CB :: 18.567(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.564(D) HA :: 4.396 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.311(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.26 I 0.13 C 0.13 K 0.06 L 0.05 D 0.03 C Shift Assignments>> C :: 178.927(D) CA :: 59.113(D) CB :: 40.615(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 :: 8.568(D) HA :: 4.761 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 :: 115.294(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.21 Y 0.18 L 0.11 C 0.1 I 0.05 D 0.05 R 0.03 C Shift Assignments>> C :: 179.836(D) CA :: 58.431(D) CB :: 41.444(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 :: 8.882(D) HA :: 4.407 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 :: 122.740(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 F 0.21 Y 0.16 L 0.13 C 0.09 D 0.05 R 0.05 I 0.04 C Shift Assignments>> C :: 179.176(D) CA :: 58.225(D) CB :: 41.649(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 :: 8.485(D) HA :: 4.466 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.918(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.2 Y 0.18 L 0.13 C 0.09 D 0.06 I 0.04 R 0.03 C Shift Assignments>> C :: 179.483(D) CA :: 58.081(D) CB :: 41.370(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.604(D) HA :: 4.441 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.175(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 D 0.32 N 0.05 HN Overlap>> 1.D42 1.D42 C Shift Assignments>> C :: 177.520(D) CA :: 58.493(D) CB :: 40.591(D) CG :: 177.375 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 :: 8.437(D) HA :: 4.808 HD21 :: 7.438 HD22 :: 6.835 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 :: 122.124(D) ND2 :: 112.469 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.53 I 0.37 C 0.08 C Shift Assignments>> C :: 176.040(D) CA :: 64.595(D) CB :: 26.796(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.591(D) HA :: 4.601 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.906(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 E 0.16 K 0.14 Q 0.13 H 0.12 R 0.11 I 0.07 M 0.02 V 0.01 C Shift Assignments>> C :: 178.893(D) CA :: 58.713(D) CB :: 29.362(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.915(D) HA :: 4.396 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.321(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 F 0.2 Y 0.15 L 0.14 C 0.08 R 0.06 D 0.06 I 0.03 C Shift Assignments>> C :: 178.057(D) CA :: 58.063(D) CB :: 41.735(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.813(D) HA :: 4.461 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 :: 121.447(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 P 0.28 C 0.1 I 0.03 C Shift Assignments>> C :: 179.165(D) CA :: 66.143(D) CB :: 31.458(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 :: 8.208(D) HA :: 4.157 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 :: 121.460(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 K 0.16 V 0.13 M 0.1 R 0.09 H 0.07 Q 0.07 E 0.06 C Shift Assignments>> C :: 179.087(D) CA :: 59.142(D) CB :: 32.505(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 :: 7.622(D) HA :: 4.453 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.612(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 L 0.2 R 0.13 F 0.13 D 0.1 Y 0.09 C 0.06 I 0.01 C Shift Assignments>> C :: 178.586(D) CA :: 56.936(D) CB :: 42.171(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.735(D) HA :: 4.453 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.793(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.21 L 0.21 F 0.15 K 0.14 Y 0.12 C 0.07 N 0.04 R 0.01 I 0.01 C Shift Assignments>> C :: 177.760(D) CA :: 55.844(D) CB :: 41.125(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 :: 8.201(D) HA :: 4.716 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 :: 120.478(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.17 H 0.16 Q 0.15 R 0.15 C 0.14 K 0.12 M 0.05 I 0.02 HN Overlap>> 1.L26 1.L26 C Shift Assignments>> C :: 177.634(D) CA :: 57.234(D) CB :: 29.850(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 :: 8.168(D) HA :: 4.371 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.607(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G89 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 :: 174.316(D) CA :: 45.563(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.032(D) HA2 :: 4.051 HA3 :: 4.051 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.795(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 R 0.17 E 0.16 Q 0.14 C 0.14 K 0.08 M 0.08 I 0.01 C Shift Assignments>> C :: 176.386(D) CA :: 56.628(D) CB :: 30.250(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 :: 8.068(D) HA :: 4.388 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.284(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 H 0.18 C 0.14 E 0.14 Q 0.12 M 0.11 K 0.09 C Shift Assignments>> C :: 174.971(D) CA :: 56.031(D) CB :: 30.791(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 :: 8.109(D) HA :: 4.443 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 :: 121.857(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.79 M 0.08 L 0.05 C 0.05 C Shift Assignments>> C :: 177.500 CA :: 53.833(D) CB :: 20.169(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.852(D) HA :: 4.224 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.812(D) Ave N Shift Values>> N :: 123.23(3.54) ########################################################################### Overall Results: #Consistent: 3 #Clerical: 89 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 92 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 92 #Suspicious: 0 C Shift Results: #Consistent: 13 #Duplicate: 260 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 98 #Duplicate: 86 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 7 #Duplicate: 86 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 C = 176.389(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.1105e-01 1.P2 CA = 63.106(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.8284e-01 1.P2 CB = 31.985(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.0892e-01 1.L3 C = 177.206(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.1313e-01 1.L3 CA = 55.101(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.0749e-01 1.L3 CB = 42.413(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5631e-01 1.L3 H = 8.186(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4603e-01 1.L3 N = 122.335(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0306e-01 1.V4 C = 176.429(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.7026e-01 1.V4 CA = 62.291(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4453e-01 1.V4 CB = 32.861(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.4166e-01 1.V4 H = 7.918(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.7874e-01 1.V4 N = 120.098(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.1847e-01 1.G5 C = 173.479(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.3525e-01 1.G5 CA = 45.218(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.2153e-01 1.G5 H = 8.355(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.6932e-01 1.G5 N = 112.194(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.1427e-01 1.F6 C = 175.330(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.6393e-01 1.F6 CA = 57.563(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.4057e-01 1.F6 CB = 39.941(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.8130e-01 1.F6 H = 7.975(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.9284e-01 1.F6 N = 119.657(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.4953e-01 1.M7 C = 175.394(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.0686e-01 1.M7 CA = 55.190(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.7993e-01 1.M7 H = 8.161(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.6894e-01 1.M7 N = 122.332(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.3000e-01 1.K8 C = 176.293(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.6226e-01 1.K8 CA = 56.660(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.9513e-01 1.K8 CB = 33.233(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0346e-01 1.E9 C = 176.249(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5013e-01 1.E9 CA = 56.562(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.1684e-01 1.E9 CB = 30.448(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9899e-01 1.E9 H = 8.409(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.9348e-01 1.E9 N = 122.454(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.0820e-01 1.K10 C = 176.277(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.5598e-01 1.K10 CA = 56.370(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9206e-01 1.K10 CB = 32.922(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4089e-01 1.K10 H = 8.230(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.4685e-01 1.K10 N = 122.371(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.2604e-01 1.K11 C = 175.083(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3627e-01 1.K11 CA = 56.211(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.3694e-01 1.K11 CB = 32.889(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5565e-01 1.K11 H = 8.561(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.3636e-01 1.K11 N = 122.007(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.9961e-01 1.R12 C = 175.091(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.1585e-01 1.R12 CA = 54.957(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.3254e-01 1.R12 CB = 32.639(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.8934e-01 1.R12 H = 8.041(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.4425e-01 1.R12 N = 121.105(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.3395e-01 1.A13 C = 175.349(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.6163e-01 1.A13 CA = 50.808(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3889e-01 1.A13 CB = 22.870(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.4920e-02 1.A13 H = 8.672(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.3148e-01 1.A13 N = 126.407(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.6948e-01 1.T14 C = 171.958(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.4236e-01 1.T14 CA = 62.202(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.9445e-01 1.T14 CB = 70.536(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.2097e-01 1.T14 H = 8.004(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.0347e-01 1.T14 N = 116.971(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.4403e-01 1.F15 C = 172.963(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.1695e-01 1.F15 CA = 56.409(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.1557e-01 1.F15 CB = 42.597(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.1226e-01 1.F15 H = 8.708(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.2886e-01 1.F15 N = 125.257(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.5014e-01 1.Y16 C = 175.791(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.4423e-01 1.Y16 CA = 57.213(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.1486e-01 1.Y16 CB = 40.116(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.1249e-01 1.Y16 H = 9.599(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.9764e-02 1.Y16 N = 119.917(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.8584e-01 1.L17 C = 177.966(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.2206e-01 1.L17 CA = 53.008(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2009e-01 1.L17 CB = 45.829(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.1233e-02 1.L17 H = 9.349(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5153e-02 1.L17 N = 124.387(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1702e-01 1.Y18 C = 173.742(D), Expected = 175.40, Std = 1.9900, ChiSquare = 4.0475e-01 1.Y18 CA = 57.678(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.5709e-01 1.Y18 CB = 39.526(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.2402e-01 1.Y18 H = 7.698(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.9418e-01 1.Y18 N = 114.976(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.8683e-01 1.K19 C = 173.546(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.2186e-01 1.K19 CA = 54.188(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.0931e-01 1.K19 CB = 36.091(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.3669e-02 1.K19 H = 6.678(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.1735e-02 1.K19 N = 118.108(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.3517e-01 1.N20 C = 175.021(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.8937e-01 1.N20 CA = 52.227(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.8492e-01 1.N20 CB = 36.770(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.5592e-01 1.N20 H = 7.948(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.3380e-01 1.N20 N = 120.106(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.7043e-01 1.I21 C = 174.094(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.6041e-01 1.I21 CA = 59.339(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.9678e-01 1.I21 CB = 40.678(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.1065e-01 1.I21 H = 7.291(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.4583e-01 1.I21 N = 117.802(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.9273e-01 1.D22 C = 176.194(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.0629e-01 1.D22 CA = 52.482(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.7673e-01 1.D22 CB = 42.099(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.5177e-01 1.D22 H = 7.982(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.7172e-01 1.D22 N = 120.145(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.9591e-01 1.G23 C = 175.867(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.8813e-01 1.G23 CA = 47.366(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3246e-01 1.G23 H = 8.706(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6295e-01 1.G23 N = 106.088(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.5466e-01 1.R24 C = 179.343(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.4851e-01 1.R24 CA = 59.436(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4845e-01 1.R24 CB = 29.522(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1976e-01 1.R24 H = 7.982(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.7233e-01 1.R24 N = 121.924(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.6003e-01 1.K25 C = 178.093(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.6753e-01 1.K25 CA = 58.495(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.8251e-01 1.K25 CB = 31.653(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.2298e-01 1.K25 H = 8.183(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9069e-01 1.K25 N = 122.570(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.8681e-01 1.L26 C = 177.680(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.2748e-01 1.L26 CA = 58.897(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.2393e-01 1.L26 CB = 41.674(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3514e-01 1.L26 H = 8.105(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4750e-01 1.L26 N = 119.697(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7916e-01 1.R27 C = 177.870(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.7201e-01 1.R27 CA = 60.502(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.0618e-01 1.R27 CB = 29.835(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.3644e-01 1.R27 H = 7.990(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.8193e-01 1.R27 N = 117.993(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.4560e-01 1.Y28 C = 178.028(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.8663e-01 1.Y28 CA = 61.130(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.3200e-01 1.Y28 CB = 37.852(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.9674e-01 1.Y28 H = 7.693(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.9039e-01 1.Y28 N = 120.144(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2867e-01 1.L29 C = 178.312(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.0434e-01 1.L29 CA = 57.582(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.5698e-01 1.L29 CB = 42.017(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.7615e-01 1.L29 H = 8.140(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8988e-01 1.L29 N = 119.307(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1272e-01 1.L30 C = 178.524(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3849e-01 1.L30 CA = 58.108(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4278e-01 1.L30 CB = 41.959(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5189e-01 1.L30 H = 8.117(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.6199e-01 1.L30 N = 118.477(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8570e-01 1.H31 C = 178.179(D), Expected = 175.25, Std = 1.9700, ChiSquare = 1.3707e-01 1.H31 CA = 58.609(D), Expected = 56.52, Std = 2.3100, ChiSquare = 3.6582e-01 1.H31 CB = 27.833(D), Expected = 30.24, Std = 2.0700, ChiSquare = 2.4491e-01 1.H31 H = 7.757(D), Expected = 8.24, Std = 0.6800, ChiSquare = 4.7752e-01 1.H31 N = 114.178(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.6820e-01 1.K32 C = 178.694(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.0442e-01 1.K32 CA = 58.226(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6191e-01 1.K32 CB = 31.425(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.4317e-01 1.K32 H = 7.692(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0654e-01 1.K32 N = 120.840(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.5558e-01 1.L33 C = 177.727(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0973e-01 1.L33 CA = 56.163(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.9878e-01 1.L33 CB = 41.534(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7978e-01 1.L33 H = 7.393(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.9785e-01 1.L33 N = 116.614(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.7858e-01 1.E34 C = 176.255(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5247e-01 1.E34 CA = 59.385(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2313e-01 1.E34 CB = 29.884(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4160e-01 1.E34 H = 7.296(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.9681e-02 1.E34 N = 117.882(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.2305e-01 1.N35 C = 174.868(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.2231e-01 1.N35 CA = 52.320(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.1638e-01 1.N35 CB = 39.704(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.4851e-01 1.N35 H = 7.564(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.1804e-01 1.N35 N = 112.301(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9988e-02 1.V36 C = 175.027(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.5496e-01 1.V36 CA = 63.557(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.0909e-01 1.V36 CB = 32.462(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.8099e-01 1.V36 H = 7.010(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.6076e-02 1.V36 N = 120.551(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.9678e-01 1.E37 C = 176.525(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.5957e-01 1.E37 CA = 56.867(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.2841e-01 1.E37 CB = 32.582(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.3482e-01 1.E37 H = 8.888(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.4427e-01 1.E37 N = 124.594(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.5949e-01 1.N38 C = 172.641(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.4191e-01 1.N38 CA = 52.407(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.4674e-01 1.N38 CB = 41.806(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.5214e-02 1.N38 H = 7.958(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.4428e-01 1.N38 N = 116.595(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.6232e-01 1.V39 C = 173.582(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8344e-01 1.V39 CA = 60.515(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.8984e-01 1.V39 CB = 35.032(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.9843e-01 1.V39 H = 8.582(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6297e-01 1.V39 N = 116.506(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.0739e-01 1.D40 C = 176.659(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.8234e-01 1.D40 CA = 53.761(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.4721e-01 1.D40 CB = 42.075(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.6072e-01 1.D40 H = 8.343(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5463e-01 1.D40 N = 125.605(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.9925e-01 1.I41 C = 176.745(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.4111e-01 1.I41 CA = 63.743(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.2609e-01 1.I41 CB = 36.933(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.0085e-01 1.I41 H = 7.731(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.1946e-01 1.I41 N = 118.578(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.0072e-01 1.D42 C = 178.375(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.5908e-01 1.D42 CA = 58.296(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.5675e-02 1.D42 CB = 41.391(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5243e-01 1.D42 H = 8.415(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.5634e-01 1.D42 N = 122.034(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1993e-01 1.T43 C = 175.442(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.0830e-01 1.T43 CA = 67.026(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.3511e-02 1.T43 CB = 67.405(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.5376e-01 1.T43 H = 8.046(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.5435e-01 1.T43 N = 118.548(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.1020e-01 1.L44 C = 177.923(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3749e-01 1.L44 CA = 58.310(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0662e-01 1.L44 CB = 42.487(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.2499e-01 1.L44 H = 7.969(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8802e-01 1.L44 N = 120.608(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4819e-01 1.R45 C = 178.176(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.8433e-01 1.R45 CA = 60.784(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.2270e-02 1.R45 CB = 29.711(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.8890e-01 1.R45 H = 8.682(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.6870e-01 1.R45 N = 117.812(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.1682e-01 1.R46 C = 178.914(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.1739e-01 1.R46 CA = 59.442(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4739e-01 1.R46 CB = 30.415(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.7624e-01 1.R46 H = 7.816(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.8700e-01 1.R46 N = 117.677(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.9608e-01 1.A47 C = 179.703(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.5674e-01 1.A47 CA = 55.081(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2694e-01 1.A47 CB = 20.861(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.1179e-01 1.A47 H = 8.450(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7692e-01 1.A47 N = 120.587(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.5530e-01 1.I48 C = 177.227(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.7326e-01 1.I48 CA = 65.422(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5491e-01 1.I48 CB = 38.195(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.2950e-01 1.I48 H = 8.474(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.7542e-01 1.I48 N = 119.450(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3862e-01 1.E49 C = 176.805(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.7341e-01 1.E49 CA = 58.285(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.4428e-01 1.E49 CB = 29.912(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.5456e-01 1.E49 H = 8.073(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6313e-01 1.E49 N = 117.070(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.0091e-01 1.A50 C = 177.195(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9805e-01 1.A50 CA = 52.212(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.3929e-01 1.A50 CB = 18.767(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.9436e-01 1.A50 H = 7.029(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.0978e-02 1.A50 N = 121.230(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.7209e-01 1.E51 CA = 56.522(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0260e-01 1.E51 CB = 29.526(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.7841e-01 1.E51 H = 8.834(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.9297e-01 1.E51 N = 124.040(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.3285e-01 1.K52 C = 175.098(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.4071e-01 1.K52 CA = 55.373(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.7349e-01 1.K52 CB = 28.084(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.1976e-03 1.K52 H = 8.927(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.1932e-01 1.K52 N = 130.487(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.2308e-02 1.K53 C = 175.856(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.9506e-01 1.K53 CA = 56.295(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6591e-01 1.K53 CB = 33.867(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.4514e-01 1.K53 H = 7.055(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.8536e-02 1.K53 N = 118.255(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.5846e-01 1.R56 C = 173.959(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.2728e-01 1.R56 CA = 54.188(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.6367e-01 1.R56 CB = 32.922(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.2467e-01 1.S57 C = 173.622(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.6176e-01 1.S57 CA = 56.812(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.5666e-01 1.S57 CB = 64.959(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.3356e-01 1.S57 H = 8.631(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.5190e-01 1.S57 N = 120.476(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.3324e-01 1.I58 C = 173.997(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.3449e-01 1.I58 CA = 59.555(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.4321e-01 1.I58 CB = 42.545(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.2609e-02 1.I58 H = 8.711(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.2620e-01 1.I58 N = 117.977(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.1577e-01 1.T59 C = 174.639(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.5514e-01 1.T59 CA = 62.168(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8398e-01 1.T59 CB = 68.745(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.4565e-01 1.T59 H = 8.458(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.2513e-01 1.T59 N = 119.345(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.0863e-01 1.L60 C = 178.515(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4118e-01 1.L60 CA = 54.297(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.3452e-01 1.L60 CB = 43.491(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.2988e-01 1.L60 H = 8.719(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.5187e-01 1.L60 N = 127.233(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.6830e-01 1.T61 C = 175.728(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.9968e-01 1.T61 CA = 60.563(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.2232e-01 1.T61 CB = 71.046(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.1946e-01 1.T61 H = 8.985(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.2951e-01 1.T61 N = 113.863(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.4307e-01 1.E62 C = 179.069(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.5945e-01 1.E62 CA = 60.493(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.2897e-01 1.E62 CB = 29.153(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.1830e-01 1.E62 H = 8.989(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.6402e-01 1.E62 N = 120.959(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3382e-01 1.E63 C = 179.684(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.4900e-01 1.E63 CA = 59.685(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5781e-01 1.E63 CB = 29.267(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6576e-01 1.E63 H = 8.482(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.9669e-01 1.E63 N = 117.389(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.4578e-01 1.E64 C = 178.408(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.3028e-01 1.E64 CA = 58.561(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.5266e-01 1.E64 CB = 30.172(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.2496e-01 1.E64 H = 7.547(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.8447e-01 1.E64 N = 119.424(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2031e-01 1.E65 C = 178.750(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.3499e-01 1.E65 CA = 60.252(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.6066e-01 1.E65 CB = 29.539(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8421e-01 1.E65 H = 8.401(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0421e-01 1.E65 N = 119.724(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8575e-01 1.V66 C = 178.441(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.3761e-01 1.V66 CA = 66.427(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6864e-01 1.V66 CB = 31.628(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.3813e-01 1.V66 H = 7.351(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.6107e-01 1.V66 N = 118.366(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.4119e-01 1.I67 C = 178.084(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.4461e-01 1.I67 CA = 65.278(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.7111e-01 1.I67 CB = 38.456(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.3136e-01 1.I67 H = 7.182(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0637e-01 1.I67 N = 120.068(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.4500e-01 1.I68 C = 178.894(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.1287e-01 1.I68 CA = 63.589(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.6025e-01 1.I68 CB = 36.666(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.3091e-01 1.I68 H = 7.784(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.6575e-01 1.I68 N = 117.040(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.0174e-01 1.Q69 C = 178.390(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.8612e-01 1.Q69 CA = 58.939(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.6829e-01 1.Q69 CB = 28.208(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.8950e-01 1.Q69 H = 8.460(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.8417e-01 1.Q69 N = 121.640(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.2689e-01 1.R70 C = 177.717(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.1968e-01 1.R70 CA = 58.844(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.6927e-01 1.R70 CB = 30.237(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.0026e-01 1.R70 H = 7.568(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.7062e-01 1.R70 N = 118.335(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.0296e-01 1.L71 C = 179.354(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.3250e-01 1.L71 CA = 55.398(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.1699e-01 1.L71 CB = 41.681(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3795e-01 1.L71 H = 7.615(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.4407e-01 1.L71 N = 115.623(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.0977e-01 1.G72 C = 176.722(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.2926e-01 1.G72 CA = 46.494(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.9325e-01 1.G72 H = 8.377(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.4236e-01 1.G72 N = 110.213(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.8842e-01 1.K73 C = 177.323(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.3273e-01 1.K73 CA = 58.232(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6008e-01 1.K73 CB = 32.667(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4491e-01 1.K73 H = 9.645(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.5308e-02 1.K73 N = 125.363(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5261e-01 1.S74 C = 174.033(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3289e-01 1.S74 CA = 60.297(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.4616e-01 1.S74 CB = 65.147(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.6275e-01 1.S74 H = 8.199(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9080e-01 1.S74 N = 113.323(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.0088e-01 1.A75 C = 177.912(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.3564e-01 1.A75 CA = 56.742(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.8882e-02 1.A75 CB = 18.567(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0872e-01 1.A75 H = 7.564(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.8914e-01 1.A75 N = 123.311(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.8175e-01 1.N76 C = 178.927(D), Expected = 175.27, Std = 1.7900, ChiSquare = 4.1051e-02 1.N76 CA = 59.113(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.0331e-03 1.N76 CB = 40.615(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.5468e-01 1.N76 H = 8.568(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.1742e-01 1.N76 N = 115.294(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.6693e-01 1.L77 C = 179.836(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.5061e-01 1.L77 CA = 58.431(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8693e-01 1.L77 CB = 41.444(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4506e-01 1.L77 H = 8.882(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.1582e-01 1.L77 N = 122.740(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2148e-01 1.L78 C = 179.176(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6958e-01 1.L78 CA = 58.225(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2133e-01 1.L78 CB = 41.649(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.2514e-01 1.L78 H = 8.485(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.9483e-01 1.L78 N = 119.918(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.1852e-01 1.L79 C = 179.483(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.0800e-01 1.L79 CA = 58.081(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4793e-01 1.L79 CB = 41.370(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.1707e-01 1.L79 H = 7.604(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.3551e-01 1.L79 N = 116.175(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.4493e-01 1.N80 C = 177.520(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.0876e-01 1.N80 CA = 58.493(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.4243e-03 1.N80 CB = 40.591(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.6065e-01 1.N80 H = 8.437(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.7763e-01 1.N80 N = 122.124(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.2804e-01 1.C81 C = 176.040(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.9849e-01 1.C81 CA = 64.595(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.8706e-02 1.C81 CB = 26.796(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.4342e-01 1.C81 H = 8.591(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.6418e-01 1.C81 N = 118.906(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.8530e-01 1.E82 C = 178.893(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9953e-01 1.E82 CA = 58.713(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.0509e-01 1.E82 CB = 29.362(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0636e-01 1.E82 H = 7.915(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.8181e-01 1.E82 N = 118.321(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.9968e-01 1.L83 C = 178.057(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8996e-01 1.L83 CA = 58.063(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5140e-01 1.L83 CB = 41.735(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5972e-01 1.L83 H = 7.813(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2117e-01 1.L83 N = 121.447(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.1566e-01 1.V84 C = 179.165(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.2071e-02 1.V84 CA = 66.143(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.0151e-01 1.V84 CB = 31.458(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.7732e-01 1.V84 H = 8.208(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.0259e-01 1.V84 N = 121.460(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.4381e-01 1.K85 C = 179.087(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2114e-01 1.K85 CA = 59.142(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1907e-01 1.K85 CB = 32.505(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7279e-01 1.K85 H = 7.622(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.4381e-01 1.K85 N = 117.612(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.6180e-01 1.L86 C = 178.586(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.2021e-01 1.L86 CA = 56.936(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.3668e-01 1.L86 CB = 42.171(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4106e-01 1.L86 H = 7.735(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.4634e-01 1.L86 N = 119.793(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9611e-01 1.D87 C = 177.760(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.3707e-01 1.D87 CA = 55.844(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.6971e-01 1.D87 CB = 41.125(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.7979e-01 1.D87 H = 8.201(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.5093e-01 1.D87 N = 120.478(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6446e-01 1.E88 C = 177.634(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.9521e-01 1.E88 CA = 57.234(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6718e-01 1.E88 CB = 29.850(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.2589e-01 1.E88 H = 8.168(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.8364e-01 1.E88 N = 119.607(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.6002e-01 1.G89 C = 174.316(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.1248e-01 1.G89 CA = 45.563(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7370e-01 1.G89 H = 8.032(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4662e-01 1.G89 N = 107.795(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.2803e-01 1.E90 C = 176.386(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.0398e-01 1.E90 CA = 56.628(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.4057e-01 1.E90 CB = 30.250(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.8903e-01 1.E90 H = 8.068(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.5699e-01 1.E90 N = 120.284(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.1168e-01 1.R91 C = 174.971(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.7841e-01 1.R91 CA = 56.031(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.4903e-01 1.R91 CB = 30.791(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.6034e-01 1.R91 H = 8.109(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2996e-01 1.R91 N = 121.857(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7394e-01 1.A92 CA = 53.833(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.2634e-01 1.A92 CB = 20.169(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2652e-01 1.A92 H = 7.852(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.6191e-01 1.A92 N = 130.812(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.2209e-02