Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.49 C 0.33 A 0.16 C Shift Assignments>> C :: 172.096 CA :: 54.888(D) CB :: 32.542(D) CG :: 30.967 CE :: 16.685 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>> HA :: 4.369 HB2 :: 2.166 HB3 :: 2.166 HG2 :: 2.613 HG3 :: 2.613 HE1 :: 2.106 HE2 :: 2.106 HE3 :: 2.106 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) 1.I2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.6 C 0.39 HN Overlap>> 1.Y17 1.Y17 C Shift Assignments>> C :: 173.040 CA :: 60.457(D) CB :: 39.888(D) CG1 :: 28.116 CG2 :: 16.913 CD1 :: 13.006 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 :: 8.499(D) HA :: 4.407 HB :: 1.831 HG12 :: 1.653 HG13 :: 1.316 HG21 :: 0.806 HG22 :: 0.806 HG23 :: 0.806 HD11 :: 0.757 HD12 :: 0.757 HD13 :: 0.757 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 :: 125.463(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 K 0.42 Q 0.04 R 0.01 C Shift Assignments>> C :: 178.540 CA :: 54.116(D) CB :: 35.034(D) CG :: 24.705 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 :: 8.770(D) HA :: 4.751 HB2 :: 2.019 HB3 :: 1.754 HG2 :: 1.486 HG3 :: 1.486 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 :: 123.684(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 R 0.19 C 0.18 K 0.17 E 0.1 Q 0.08 V 0.01 C Shift Assignments>> C :: 177.940 CA :: 55.411 CB :: 31.700 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.432(D) HA :: 4.579 HB2 :: 3.399 HB3 :: 2.801 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.050(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.915 CA :: 61.275(D) CB :: 61.181 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.886 HA :: 4.165 HB2 :: 3.928 HB3 :: 3.841 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.849 Ave N Shift Values>> N :: 116.28(3.52) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.2 K 0.19 L 0.16 Y 0.16 D 0.11 C 0.08 I 0.02 R 0.02 N 0.01 C Shift Assignments>> C :: 178.172 CA :: 57.228(D) CB :: 41.267(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 :: 7.180(D) HA :: 4.591 HB2 :: 3.060 HB3 :: 2.783 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 :: 122.140(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.316 CA :: 66.866(D) CB :: 31.190(D) CG1 :: 22.237 CG2 :: 20.988 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 :: 7.445(D) HA :: 3.440 HB :: 2.403 HG11 :: 1.005 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 0.906 HG22 :: 0.906 HG23 :: 0.906 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 :: 120.074(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.969 CA :: 62.155(D) CB :: 62.257 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.684(D) HA :: 3.968 HB2 :: 3.971 HB3 :: 3.875 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 :: 113.811(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 N 0.42 D 0.09 C Shift Assignments>> C :: 178.346 CA :: 56.349(D) CB :: 38.390(D) CG :: 176.050 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 :: 7.777(D) HA :: 4.526 HB2 :: 3.058 HB3 :: 2.952 HD21 :: 7.872(D) HD22 :: 7.086(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.302(D) ND2 :: 113.276(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.38 R 0.16 C Shift Assignments>> C :: 178.311 CA :: 58.479(D) CB :: 32.224(D) CG :: 25.569 CE :: 42.238 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 :: 7.989(D) HA :: 4.220 HB2 :: 2.119 HB3 :: 2.034 HG2 :: 1.783 HG3 :: 1.432 HE2 :: 2.873 HE3 :: 2.795 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 :: 118.813(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 177.621 CA :: 60.137(D) CB :: 39.531(D) CG1 :: 27.049 CG2 :: 17.287 CD1 :: 13.756 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 :: 7.518(D) HA :: 4.627 HB :: 1.906 HG12 :: 1.373 HG13 :: 1.373 HG21 :: 0.841 HG22 :: 0.841 HG23 :: 0.841 HD11 :: 0.719 HD12 :: 0.719 HD13 :: 0.719 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 :: 108.380(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.874 CA :: 62.054(D) CB :: 62.640(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.522(D) HA :: 4.166 HB2 :: 4.160 HB3 :: 4.035 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 :: 119.644(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.71 M 0.26 C 0.01 C Shift Assignments>> C :: 178.601 CA :: 53.162(D) CB :: 18.157(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.989(D) HA :: 4.557 HB1 :: 1.353 HB2 :: 1.353 HB3 :: 1.353 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.579(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 R 0.22 D 0.19 K 0.07 F 0.04 C 0.04 G 0.04 Y 0.02 N 0.01 C Shift Assignments>> C :: 175.025 CA :: 53.812(D) CB :: 43.008(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.668(D) HA :: 4.697 HB2 :: 3.226 HB3 :: 3.229 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.238(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.65 L 0.33 C Shift Assignments>> C :: 178.200 CA :: 59.504(D) CB :: 40.693(D) CG :: 26.511 CD1 :: 25.131 CD2 :: 21.701 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 :: 7.422(D) HA :: 3.785 HB2 :: 2.026 HB3 :: 1.550 HG :: 2.124 HD11 :: 1.081 HD12 :: 1.081 HD13 :: 1.081 HD21 :: 0.781 HD22 :: 0.781 HD23 :: 0.781 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 :: 118.729(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.829 CA :: 62.112(D) CB :: 61.941 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.409(D) HA :: 4.242 HB2 :: 3.992 HB3 :: 3.954 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 :: 113.614(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.58 C 0.41 HN Overlap>> 1.I2 1.I2 C Shift Assignments>> C :: 177.124 CA :: 60.890(D) CB :: 37.562(D) CD1 :: 133.332 CE1 :: 117.858 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 :: 8.523(D) HA :: 4.116 HB2 :: 3.169 HB3 :: 2.975 HD1 :: 6.626 HD2 :: 6.626 HE1 :: 6.662 HE2 :: 6.662 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 :: 125.458(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.65 C 0.32 C Shift Assignments>> C :: 176.578 CA :: 57.398(D) CB :: 41.880(D) CD1 :: 24.903 CD2 :: 25.074 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.188(D) HA :: 3.741 HB2 :: 1.762 HB3 :: 0.948 HD11 :: 0.943 HD12 :: 0.943 HD13 :: 0.943 HD21 :: 0.436 HD22 :: 0.436 HD23 :: 0.436 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 :: 117.146(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 K 0.39 R 0.05 G 0.01 C Shift Assignments>> C :: 178.231 CA :: 57.855(D) CB :: 34.868(D) CG :: 25.789 CE :: 42.179 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 :: 7.351(D) HA :: 4.942 HB2 :: 1.942 HB3 :: 1.942 HG2 :: 1.769 HG3 :: 1.190 HE3 :: 2.786 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 :: 114.697(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 Q 0.44 E 0.08 HN Overlap>> 1.E85 1.E85 C Shift Assignments>> C :: 176.150 CA :: 55.600(D) CB :: 31.326(D) CG :: 33.425 CD :: 180.704 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 :: 8.326(D) HA :: 4.618 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 2.416 HG3 :: 2.296 HE21 :: 7.523(D) HE22 :: 6.956(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.966(D) NE2 :: 111.731(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.43 L 0.26 R 0.16 C 0.04 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 173.537 CA :: 44.350(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.657(D) HA2 :: 2.633(S) HA3 :: 2.062(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.964(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.34 L 0.28 R 0.21 C 0.04 F 0.03 D 0.03 Y 0.02 C Shift Assignments>> C :: 173.859 CA :: 44.194(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.338(D) HA2 :: 4.213 HA3 :: 3.644 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.797(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.4 C 0.3 M 0.1 Q 0.08 K 0.08 I 0.01 HN Overlap>> 1.K63 1.K63 C Shift Assignments>> C :: 176.960 CA :: 55.818(D) CB :: 30.108(D) CG :: 36.051 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 :: 8.608(D) HA :: 4.150 HB2 :: 1.901 HB3 :: 1.837 HG2 :: 2.283 HG3 :: 2.171 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.984(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 V 0.47 C Shift Assignments>> C :: 174.791 CA :: 60.220(D) CB :: 32.128(D) CG1 :: 22.887 CG2 :: 21.143 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 :: 8.825(D) HA :: 3.723 HB :: 1.583 HG11 :: 0.521 HG12 :: 0.521 HG13 :: 0.521 HG21 :: 0.072 HG22 :: 0.072 HG23 :: 0.072 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.904(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.61 C 0.38 C Shift Assignments>> C :: 178.065 CA :: 62.737(D) CB :: 32.542(D) CG :: 28.277 CD :: 51.252 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.498 HB2 :: 2.547 HB3 :: 1.936 HG2 :: 2.218 HD2 :: 4.305 HD3 :: 3.388 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.A26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.65 A 0.23 I 0.07 C 0.02 C Shift Assignments>> C :: 180.389 CA :: 55.898(D) CB :: 17.859(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.214(D) HA :: 4.056 HB1 :: 1.454 HB2 :: 1.454 HB3 :: 1.454 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.853(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.25 C 0.14 D 0.11 N 0.07 L 0.07 I 0.05 C Shift Assignments>> C :: 179.832 CA :: 56.676(D) CB :: 39.234(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.227(D) HA :: 4.396 HB2 :: 2.631 HB3 :: 2.513 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 :: 114.692(D) Ave N Shift Values>> N :: 120.65(3.86) 1.C28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.24 C 0.23 F 0.16 E 0.14 I 0.14 M 0.02 C Shift Assignments>> C :: 175.364 CA :: 58.408(D) CB :: 37.532(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.595(D) HA :: 4.588 HB2 :: 3.307 HB3 :: 2.825 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 :: 118.462(D) Ave N Shift Values>> N :: 120.17(4.64) 1.C29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 C 0.19 K 0.19 R 0.17 E 0.08 Q 0.07 C Shift Assignments>> C :: 177.925 CA :: 54.912(D) CB :: 32.025(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.328(D) HA :: 4.694 HB2 :: 3.170 HB3 :: 2.905 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.110(D) Ave N Shift Values>> N :: 120.17(4.64) 1.T30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 177.265 CA :: 66.850(D) CB :: 68.464(D) CG2 :: 22.383 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 :: 8.867(D) HA :: 3.925 HB :: 4.191 HG21 :: 1.251 HG22 :: 1.251 HG23 :: 1.251 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 :: 119.250(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.7 C 0.1 P 0.07 A 0.05 L 0.03 N 0.01 C Shift Assignments>> C :: 175.467 CA :: 47.709(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.767(D) HA2 :: 4.539 HA3 :: 4.009 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.406(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.976 CA :: 66.983(D) CB :: 31.772(D) CG1 :: 23.959 CG2 :: 21.642 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 :: 8.632(D) HA :: 3.463 HB :: 2.159 HG11 :: 1.037 HG12 :: 1.037 HG13 :: 1.037 HG21 :: 0.768 HG22 :: 0.768 HG23 :: 0.768 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.816(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 K 0.27 R 0.11 P 0.04 V 0.02 Q 0.02 HN Overlap>> 1.N50 1.N50 C Shift Assignments>> C :: 178.811 CA :: 60.152(D) CB :: 32.300(D) CG :: 25.577 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 :: 8.437(D) HA :: 3.936 HB2 :: 1.976 HB3 :: 1.834 HG2 :: 1.506 HG3 :: 1.421 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 :: 120.748(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 176.925 CA :: 47.075(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.294(D) HA2 :: 4.032 HA3 :: 3.938 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.061(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.53 C 0.41 K 0.04 C Shift Assignments>> C :: 177.917 CA :: 57.921(D) CB :: 41.794(D) CD1 :: 24.480 CD2 :: 25.759 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 :: 8.760(D) HA :: 3.988 HB2 :: 2.199 HB3 :: 1.517 HD11 :: 0.976 HD12 :: 0.976 HD13 :: 0.976 HD21 :: 0.939 HD22 :: 0.939 HD23 :: 0.939 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 :: 124.896(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 C 0.44 D 0.09 C Shift Assignments>> C :: 177.685 CA :: 55.493(D) CB :: 39.319(D) CG :: 174.896 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 :: 7.887(D) HA :: 4.620 HB2 :: 3.055 HB3 :: 2.425 HD21 :: 8.101(D) HD22 :: 6.584(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.609(D) ND2 :: 114.642(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.21 D 0.19 Y 0.18 L 0.16 C 0.09 K 0.06 N 0.05 I 0.02 C Shift Assignments>> C :: 177.029 CA :: 56.370(D) CB :: 40.494(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 :: 8.454(D) HA :: 4.294 HB2 :: 2.669 HB3 :: 2.669 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 :: 117.274(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.15 C 0.01 C Shift Assignments>> C :: 176.951 CA :: 52.987(D) CB :: 18.892(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.691(D) HA :: 4.255 HB1 :: 1.465 HB2 :: 1.465 HB3 :: 1.465 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.364(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.9 M 0.07 C Shift Assignments>> C :: 174.665 CA :: 50.332(D) CB :: 18.091(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.268(D) HA :: 4.781 HB1 :: 1.213 HB2 :: 1.213 HB3 :: 1.213 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.975(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.43 Q 0.06 R 0.02 C Shift Assignments>> C :: 176.598 CA :: 56.842(D) CB :: 34.499(D) CG :: 24.959 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 :: 9.234(D) HA :: 4.526 HB2 :: 2.006 HB3 :: 1.797 HG2 :: 1.501 HG3 :: 1.446 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 :: 123.642(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.62 C 0.37 C Shift Assignments>> C :: 174.635 CA :: 59.077(D) CB :: 71.995(D) CG2 :: 21.736 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.751(D) HA :: 4.740 HB :: 4.552 HG21 :: 1.287 HG22 :: 1.287 HG23 :: 1.287 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 :: 108.883(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.73 T 0.26 C Shift Assignments>> CA :: 69.044(D) CB :: 66.846(D) CG2 :: 23.500 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.364(D) HA :: 4.150 HB :: 4.299 HG21 :: 1.375 HG22 :: 1.375 HG23 :: 1.375 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 :: 119.043(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> C :: 179.702 CA :: 65.977(D) CB :: 30.895(D) CG :: 28.336 CD :: 49.657 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.308 HB2 :: 2.354 HB3 :: 1.818 HG2 :: 2.101 HG3 :: 1.989 HD2 :: 3.897 HD3 :: 3.751 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.D44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.26 C 0.12 D 0.1 L 0.1 I 0.06 K 0.02 N 0.02 C Shift Assignments>> C :: 178.138 CA :: 57.418(D) CB :: 40.149(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 :: 7.224(D) HA :: 4.505 HB2 :: 2.782 HB3 :: 2.514 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.883(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 G 0.27 R 0.22 C Shift Assignments>> C :: 178.140 CA :: 60.471(D) CB :: 31.276(D) CD :: 44.305 CZ :: 159.392 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 :: 8.505(D) HA :: 3.908 HB2 :: 1.945 HB3 :: 1.616 HD2 :: 3.221 HD3 :: 3.069 HE :: 7.429(D) HH11 :: 6.935 HH21 :: 6.935 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 :: 121.365(D) NE :: 83.781(D) NH1 :: 70.770 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.Q46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.74 Q 0.22 E 0.02 C Shift Assignments>> C :: 178.823 CA :: 60.543(D) CB :: 26.740(D) CG :: 33.929 CD :: 180.296 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 :: 8.470(D) HA :: 3.635 HB2 :: 1.861 HB3 :: 1.861 HG2 :: 2.698 HE21 :: 7.665(D) HE22 :: 6.574(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.259(D) NE2 :: 111.029(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.274 CA :: 66.927(D) CB :: 68.477(D) CG2 :: 22.298 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 :: 8.429(D) HA :: 3.952 HB :: 4.238 HG21 :: 1.199 HG22 :: 1.199 HG23 :: 1.199 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.631(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.69 A 0.13 I 0.12 C 0.03 C Shift Assignments>> C :: 177.695 CA :: 56.541(D) CB :: 17.717(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.622(D) HA :: 3.671 HB1 :: 1.435 HB2 :: 1.435 HB3 :: 1.435 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.578(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 V 0.25 K 0.11 Q 0.09 M 0.06 E 0.03 R 0.02 I 0.02 Y 0.01 P 0.01 C Shift Assignments>> C :: 176.360 CA :: 60.269(D) CB :: 33.975(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.985(D) HA :: 3.601 HB2 :: 3.154 HB3 :: 1.647 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 :: 116.446(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 N 0.33 D 0.15 HN Overlap>> 1.K33 1.K33 C Shift Assignments>> C :: 178.707 CA :: 56.837(D) CB :: 39.170(D) CG :: 175.998 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 :: 8.351(D) HA :: 4.448 HB2 :: 2.883 HB3 :: 2.700 HD21 :: 7.397(D) HD22 :: 7.232 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 :: 120.744(D) ND2 :: 116.754(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.31 C 0.25 M 0.1 Y 0.09 K 0.05 F 0.05 I 0.04 Q 0.03 V 0.01 N 0.01 C Shift Assignments>> C :: 177.813 CA :: 57.383(D) CB :: 36.042(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.106(D) HA :: 4.392 HB2 :: 3.309 HB3 :: 3.073 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.033(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 L 0.42 K 0.08 C Shift Assignments>> C :: 177.961 CA :: 58.212(D) CB :: 41.521(D) CD1 :: 26.527 CD2 :: 23.317 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 :: 8.280(D) HA :: 3.871 HB2 :: 2.128 HB3 :: 1.309 HD11 :: 1.061 HD12 :: 1.061 HD13 :: 1.061 HD21 :: 0.770 HD22 :: 0.770 HD23 :: 0.770 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 :: 122.090(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 K 0.22 R 0.15 G 0.02 C Shift Assignments>> C :: 178.893 CA :: 61.237(D) CB :: 32.584(D) CG :: 25.651 CD :: 30.449 CE :: 42.348 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 :: 8.247(D) HA :: 3.942 HB2 :: 2.090 HB3 :: 2.006 HG2 :: 1.887 HG3 :: 1.432 HD2 :: 2.028 HD3 :: 2.028 HE2 :: 3.124 HE3 :: 3.124 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 :: 120.223(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.169 CA :: 66.963(D) CB :: 68.612(D) CG2 :: 22.072 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 :: 8.263(D) HA :: 3.879 HB :: 4.401 HG21 :: 1.274 HG22 :: 1.274 HG23 :: 1.274 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 :: 115.295(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.838 CA :: 67.346(D) CB :: 68.596(D) CG2 :: 21.207 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 :: 8.151(D) HA :: 3.878 HB :: 4.190 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 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 :: 120.968(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 C 0.29 Y 0.18 HN Overlap>> 1.K63 1.K63 C Shift Assignments>> C :: 177.724 CA :: 60.827(D) CB :: 38.316(D) CD1 :: 130.964 CE1 :: 130.725 CZ :: 128.875 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 :: 8.512(D) HA :: 4.330 HB2 :: 3.189 HB3 :: 3.041 HD1 :: 7.210 HD2 :: 7.210 HE1 :: 7.034 HE2 :: 7.034 HZ :: 6.979 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 :: 122.051(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.39 R 0.14 C Shift Assignments>> C :: 177.822 CA :: 58.827(D) CB :: 32.642(D) CG :: 25.657 CE :: 42.181 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 :: 8.408(D) HA :: 4.045 HB2 :: 1.985 HB3 :: 1.985 HG2 :: 1.663 HG3 :: 1.559 HE2 :: 2.976 HE3 :: 2.976 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 :: 118.838(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.447 CA :: 59.579(D) CB :: 64.080(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.714(D) HA :: 4.379 HB2 :: 3.983 HB3 :: 3.983 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.506(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.61 D 0.3 C 0.08 C Shift Assignments>> C :: 174.494 CA :: 52.471(D) CB :: 39.191(D) CG :: 177.733 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 :: 7.299(D) HA :: 4.744 HB2 :: 2.075 HB3 :: 1.908 HD21 :: 7.449(D) HD22 :: 7.068(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.252(D) ND2 :: 113.412(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.42 R 0.06 V 0.02 C Shift Assignments>> C :: 176.654 CA :: 57.799(D) CB :: 31.806(D) CG :: 24.521 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 :: 8.716(D) HA :: 4.268 HB2 :: 1.918 HB3 :: 1.835 HG2 :: 1.481 HG3 :: 1.481 HE2 :: 3.030 HE3 :: 3.030 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 :: 123.399(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.17 N 0.15 F 0.13 Y 0.11 C 0.07 K 0.03 C Shift Assignments>> C :: 176.719 CA :: 54.810(D) CB :: 40.360(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 :: 8.588(D) HA :: 4.563 HB2 :: 2.648 HB3 :: 2.546 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 :: 117.059(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.5 C 0.34 Y 0.14 HN Overlap>> 1.S83 1.S83 C Shift Assignments>> C :: 175.760 CA :: 55.737(D) CB :: 37.950(D) CD1 :: 130.444 CE1 :: 130.841 CZ :: 129.824 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 :: 7.419(D) HA :: 4.538 HB2 :: 3.027 HB3 :: 2.706 HD1 :: 6.823 HD2 :: 6.823 HE1 :: 7.068 HE2 :: 7.068 HZ :: 7.081 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 :: 119.054(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.49 C 0.39 R 0.06 G 0.03 A 0.01 HN Overlap>> 1.F56 1.F56 1.E23 1.E23 C Shift Assignments>> C :: 177.938 CA :: 54.150(D) CB :: 31.851(D) CG :: 24.177 CE :: 42.541 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 :: 8.534(D) HA :: 4.690 HB2 :: 2.158 HG2 :: 1.653 HG3 :: 1.466 HE2 :: 3.071 HE3 :: 3.071 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.955(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.119 CA :: 61.880(D) CB :: 62.616(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.220(D) HA :: 4.057 HB2 :: 3.966 HB3 :: 3.966 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 :: 121.978(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.26 C 0.14 D 0.11 L 0.07 I 0.05 N 0.05 C Shift Assignments>> C :: 178.995 CA :: 56.889(D) CB :: 39.423(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.145(D) HA :: 4.383 HB2 :: 2.465 HB3 :: 2.252 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 :: 120.536(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 F 0.38 Y 0.16 C Shift Assignments>> C :: 179.260 CA :: 56.882(D) CB :: 36.482(D) CD1 :: 130.870 CE1 :: 130.989 CZ :: 129.244 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 :: 6.779(D) HA :: 4.861 HB2 :: 2.948 HB3 :: 2.861 HD1 :: 7.050 HD2 :: 7.050 HE1 :: 7.147 HE2 :: 7.147 HZ :: 7.158 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 :: 118.678(D) Ave N Shift Values>> N :: 120.45(4.18) 1.A67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.45 M 0.42 C 0.05 I 0.03 V 0.01 L 0.01 C Shift Assignments>> C :: 178.645 CA :: 55.501(D) CB :: 18.980(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.072(D) HA :: 4.023 HB1 :: 1.407 HB2 :: 1.407 HB3 :: 1.407 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.092(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.53 M 0.4 C 0.02 I 0.02 C Shift Assignments>> C :: 180.122 CA :: 54.694(D) CB :: 18.506(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.173(D) HA :: 4.302 HB1 :: 1.571 HB2 :: 1.571 HB3 :: 1.571 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.986(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.284 CA :: 58.490(D) CB :: 64.506(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.571(D) HA :: 4.605 HB2 :: 4.200 HB3 :: 4.061 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 :: 108.870(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 L 0.3 C Shift Assignments>> C :: 173.888 CA :: 59.828(D) CB :: 39.887(D) CD1 :: 24.995 CD2 :: 22.803 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 :: 7.462(D) HA :: 4.214 HB2 :: 2.129 HB3 :: 2.032 HD11 :: 0.935 HD12 :: 0.935 HD13 :: 0.935 HD21 :: 0.879 HD22 :: 0.879 HD23 :: 0.879 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 :: 122.601(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.74 P 0.22 G 0.02 C Shift Assignments>> C :: 179.187 CA :: 67.625(D) CB :: 31.240(D) CG :: 29.477 CD :: 49.691 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.955 HB2 :: 2.355 HB3 :: 2.140 HG2 :: 2.476 HG3 :: 1.519 HD2 :: 3.839 HD3 :: 3.789 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.S72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 179.010 CA :: 61.550(D) CB :: 62.421(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.187(D) HA :: 4.231 HB2 :: 3.982 HB3 :: 3.982 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.776(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.23 R 0.19 Q 0.07 P 0.01 C Shift Assignments>> C :: 179.103 CA :: 59.216(D) CB :: 32.625(D) CG :: 26.211 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 :: 8.495(D) HA :: 4.110 HB2 :: 1.954 HB3 :: 1.779 HG2 :: 1.658 HG3 :: 1.522 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 :: 123.321(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.33 C 0.25 M 0.15 E 0.11 Y 0.04 K 0.03 Q 0.02 F 0.02 C Shift Assignments>> C :: 174.969 CA :: 52.873(D) CB :: 36.103(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.787(D) HA :: 4.877 HB2 :: 3.065 HB3 :: 2.582 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 114.101(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 174.316 CA :: 46.820(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.036(D) HA2 :: 3.940 HA3 :: 3.940 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.746(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 C 0.49 C Shift Assignments>> C :: 174.459 CA :: 60.418(D) CB :: 34.680(D) CG1 :: 21.777 CG2 :: 20.907 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 :: 8.111(D) HA :: 4.142 HB :: 1.609 HG11 :: 0.825 HG12 :: 0.825 HG13 :: 0.825 HG21 :: 0.738 HG22 :: 0.738 HG23 :: 0.738 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 :: 118.927(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.81 C 0.13 D 0.04 C Shift Assignments>> C :: 174.524 CA :: 51.773(D) CB :: 37.217(D) CG :: 177.096 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 :: 8.932(D) HA :: 4.742 HB2 :: 2.752 HB3 :: 2.553 HD21 :: 7.594(D) HD22 :: 6.846(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 127.153(D) ND2 :: 112.020(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 I 0.35 A 0.01 C Shift Assignments>> CA :: 57.485(D) CB :: 38.526(D) CG1 :: 27.704 CG2 :: 15.838 CD1 :: 11.613 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 :: 7.487(D) HA :: 4.353 HB :: 1.483 HG12 :: 1.276 HG13 :: 0.900 HG21 :: 0.339 HG22 :: 0.339 HG23 :: 0.339 HD11 :: 0.657 HD12 :: 0.657 HD13 :: 0.657 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.994(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.21 C Shift Assignments>> C :: 174.029 CA :: 64.452(D) CB :: 30.652(D) CG :: 27.163 CD :: 51.358 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.590 HB2 :: 2.359 HB3 :: 2.176 HG2 :: 2.091 HG3 :: 1.835 HD2 :: 4.010 HD3 :: 3.399 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Y80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.72 C 0.27 C Shift Assignments>> C :: 173.199 CA :: 54.447(D) CB :: 40.123(D) CD1 :: 133.492 CE1 :: 117.481 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 :: 6.672(D) HA :: 4.758 HB2 :: 3.122 HB3 :: 2.823 HD1 :: 6.578 HD2 :: 6.578 HE1 :: 6.526 HE2 :: 6.526 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 :: 115.925(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.45 C 0.35 R 0.09 Q 0.07 C Shift Assignments>> C :: 177.441 CA :: 55.515(D) CB :: 33.108(D) CG :: 25.248 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 :: 8.488(D) HA :: 4.281 HB2 :: 1.730 HB3 :: 1.681 HG2 :: 1.515 HG3 :: 1.185 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.642(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 C 0.42 C Shift Assignments>> C :: 173.746 CA :: 61.701 CB :: 35.681 CG1 :: 26.657 CG2 :: 18.042 CD1 :: 12.474 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 :: 9.341(D) HA :: 4.172 HB :: 1.941 HG13 :: 1.049 HG21 :: 0.777 HG22 :: 0.777 HG23 :: 0.777 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 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 :: 130.020(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.F62 1.F62 C Shift Assignments>> C :: 173.986 CA :: 56.755 CB :: 64.338 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.454(D) HA :: 4.327 HB2 :: 3.913 HB3 :: 3.559 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.968(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.66 C 0.31 C Shift Assignments>> C :: 177.322 CA :: 57.196(D) CB :: 41.764(D) CD1 :: 25.140 CD2 :: 24.718 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 :: 8.796(D) HA :: 4.176 HB2 :: 1.742 HB3 :: 1.634 HD11 :: 0.984 HD12 :: 0.984 HD13 :: 0.984 HD21 :: 0.954 HD22 :: 0.954 HD23 :: 0.954 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.909(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 C 0.32 K 0.08 M 0.07 Q 0.06 I 0.03 HN Overlap>> 1.Q20 1.Q20 C Shift Assignments>> C :: 176.962 CA :: 56.169(D) CB :: 29.863(D) CG :: 36.297 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 :: 8.391(D) HA :: 4.290 HB2 :: 2.136 HB3 :: 1.855 HG2 :: 2.209 HG3 :: 2.209 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 :: 115.027(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 172.464 CA :: 64.055(D) CB :: 70.109(D) CG2 :: 22.446 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.207(D) HA :: 3.779 HB :: 4.121 HG21 :: 1.197 HG22 :: 1.197 HG23 :: 1.197 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 :: 118.784(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.55 D 0.21 C 0.07 L 0.05 F 0.04 Y 0.04 C Shift Assignments>> C :: 177.779 CA :: 52.093(D) CB :: 39.301(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 :: 8.935(D) HA :: 4.783 HB2 :: 2.906 HB3 :: 2.610 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 :: 125.445(D) Ave N Shift Values>> N :: 120.65(3.86) 1.C88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.27 C 0.23 Y 0.11 M 0.11 N 0.1 F 0.06 K 0.03 I 0.02 Q 0.01 D 0.01 C Shift Assignments>> C :: 175.604 CA :: 55.604(D) CB :: 36.585(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.779(D) HA :: 4.365 HB2 :: 3.063 HB3 :: 2.817 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 :: 126.470(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.58 C 0.26 D 0.14 C Shift Assignments>> C :: 176.168 CA :: 54.921(D) CB :: 37.984(D) CG :: 177.099 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 :: 8.361(D) HA :: 4.432 HB2 :: 2.970 HB3 :: 2.835 HD21 :: 7.998(D) HD22 :: 7.125(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.137(D) ND2 :: 115.274(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.45 C 0.34 R 0.11 Q 0.07 C Shift Assignments>> C :: 176.250 CA :: 55.324(D) CB :: 33.021(D) CG :: 25.330 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 :: 7.203(D) HA :: 4.362 HB2 :: 2.111 HB3 :: 1.710 HG2 :: 1.430 HG3 :: 1.304 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 :: 116.065(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.53 C 0.46 C Shift Assignments>> C :: 174.495 CA :: 63.344(D) CB :: 32.829(D) CG1 :: 24.217 CG2 :: 21.946 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 :: 6.979(D) HA :: 3.899 HB :: 2.170 HG11 :: 1.125 HG12 :: 1.125 HG13 :: 1.125 HG21 :: 0.945 HG22 :: 0.945 HG23 :: 0.945 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.058(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 K 0.37 Q 0.05 I 0.02 R 0.02 E 0.01 C Shift Assignments>> C :: 181.603 CA :: 57.390(D) CB :: 34.907(D) CG :: 25.174 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 :: 8.165(D) HA :: 4.445 HB2 :: 1.841 HB3 :: 1.694 HG2 :: 1.472 HG3 :: 1.404 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 :: 131.366(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 91 #Suspicious: 1 #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: 197 #Duplicate: 170 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 473 #Duplicate: 102 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 2 #Duplicate: 95 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 CA = 54.888(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.8370e-01 1.M1 CB = 32.542(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.4148e-01 1.I2 CA = 60.457(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.6703e-01 1.I2 CB = 39.888(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3343e-01 1.I2 H = 8.499(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.4741e-01 1.I2 N = 125.463(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.4964e-01 1.K3 CA = 54.116(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9768e-01 1.K3 CB = 35.034(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.0743e-01 1.K3 H = 8.770(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3371e-01 1.K3 N = 123.684(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.8476e-01 1.C4 H = 9.432(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.1989e-01 1.C4 N = 120.050(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.7937e-01 1.S5 CA = 61.275(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.1709e-01 1.D6 CA = 57.228(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.1121e-01 1.D6 CB = 41.267(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.1119e-01 1.D6 H = 7.180(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.1382e-02 1.D6 N = 122.140(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.9949e-01 1.V7 CA = 66.866(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2600e-01 1.V7 CB = 31.190(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.8960e-01 1.V7 H = 7.445(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.0724e-01 1.V7 N = 120.074(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.1436e-01 1.S8 CA = 62.155(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7031e-02 1.S8 H = 8.684(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.9350e-01 1.S8 N = 113.811(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.8304e-01 1.N9 CA = 56.349(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.3514e-01 1.N9 CB = 38.390(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.5910e-01 1.N9 H = 7.777(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.7151e-01 1.N9 HD21 = 7.872(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.7682e-01 1.N9 HD22 = 7.086(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.1225e-01 1.N9 N = 119.302(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.2645e-01 1.N9 ND2 = 113.276(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.1353e-01 1.K10 CA = 58.479(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.8706e-01 1.K10 CB = 32.224(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5050e-01 1.K10 H = 7.989(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3762e-01 1.K10 N = 118.813(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.5293e-01 1.I11 CA = 60.137(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.8258e-01 1.I11 CB = 39.531(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.5557e-01 1.I11 H = 7.518(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.6246e-01 1.I11 N = 108.380(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.2426e-03 1.S12 CA = 62.054(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.0726e-01 1.S12 CB = 62.640(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.3317e-01 1.S12 H = 7.522(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.9888e-01 1.S12 N = 119.644(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.3923e-01 1.A13 CA = 53.162(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.9113e-01 1.A13 CB = 18.157(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.4113e-01 1.A13 H = 8.989(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.8851e-01 1.A13 N = 122.579(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.5409e-01 1.C14 CA = 53.812(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.7774e-01 1.C14 CB = 43.008(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.0104e-02 1.C14 H = 8.668(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.7820e-01 1.C14 N = 115.238(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.8781e-01 1.L15 CA = 59.504(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.8232e-02 1.L15 CB = 40.693(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.8973e-01 1.L15 H = 7.422(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.1384e-01 1.L15 N = 118.729(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2208e-01 1.S16 CA = 62.112(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.0129e-01 1.S16 H = 8.409(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2693e-01 1.S16 N = 113.614(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.4882e-01 1.Y17 CA = 60.890(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.7151e-01 1.Y17 CB = 37.562(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.1571e-01 1.Y17 H = 8.523(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.8095e-01 1.Y17 N = 125.458(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.3971e-01 1.L18 CA = 57.398(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0386e-01 1.L18 CB = 41.880(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1908e-01 1.L18 H = 8.188(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4848e-01 1.L18 N = 117.146(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.2677e-01 1.K19 CA = 57.855(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.8081e-01 1.K19 CB = 34.868(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.4304e-01 1.K19 H = 7.351(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.6201e-01 1.K19 N = 114.697(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.1960e-02 1.Q20 CA = 55.600(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.5035e-01 1.Q20 CB = 31.326(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.4054e-01 1.Q20 H = 8.326(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.5742e-01 1.Q20 HE21 = 7.523(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.2942e-01 1.Q20 HE22 = 6.956(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.8435e-01 1.Q20 N = 114.966(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.7138e-01 1.Q20 NE2 = 111.731(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.3559e-01 1.G21 CA = 44.350(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.5551e-01 1.G21 H = 8.657(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.1491e-01 1.G21 HA2 = 2.633(S), Expected = 3.97, Std = 0.3700, ChiSquare = 3.0208e-04 1.G21 HA3 = 2.062(S), Expected = 3.90, Std = 0.3700, ChiSquare = 6.7798e-07 1.G21 N = 116.964(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.9463e-02 1.G22 CA = 44.194(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.8831e-01 1.G22 H = 8.338(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9018e-01 1.G22 N = 109.797(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7382e-01 1.E23 CA = 55.818(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.7235e-01 1.E23 CB = 30.108(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.5456e-01 1.E23 H = 8.608(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.3751e-01 1.E23 N = 121.984(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.0574e-01 1.V24 CA = 60.220(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.2737e-01 1.V24 CB = 32.128(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.3663e-01 1.V24 H = 8.825(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.2458e-01 1.V24 N = 126.904(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.0423e-01 1.P25 CA = 62.737(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.9644e-01 1.P25 CB = 32.542(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.5758e-01 1.A26 CA = 55.898(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.6364e-01 1.A26 CB = 17.859(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.2937e-01 1.A26 H = 9.214(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1028e-02 1.A26 N = 128.853(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1219e-01 1.D27 CA = 56.676(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2791e-01 1.D27 CB = 39.234(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.0961e-01 1.D27 H = 9.227(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.1387e-01 1.D27 N = 114.692(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.2270e-01 1.C28 CA = 58.408(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.7413e-01 1.C28 CB = 37.532(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.0151e-01 1.C28 H = 7.595(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.3540e-01 1.C28 N = 118.462(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.1280e-01 1.C29 CA = 54.912(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.0896e-01 1.C29 CB = 32.025(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.3833e-01 1.C29 H = 7.328(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.1295e-01 1.C29 N = 117.110(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.0959e-01 1.T30 CA = 66.850(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.3833e-02 1.T30 CB = 68.464(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.3734e-01 1.T30 H = 8.867(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.1188e-01 1.T30 N = 119.250(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.2006e-01 1.G31 CA = 47.709(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8332e-02 1.G31 H = 7.767(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.8641e-01 1.G31 N = 113.406(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.3436e-01 1.V32 CA = 66.983(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.1619e-01 1.V32 CB = 31.772(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.9251e-01 1.V32 H = 8.632(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0974e-01 1.V32 N = 122.816(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1201e-01 1.K33 CA = 60.152(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4554e-01 1.K33 CB = 32.300(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.8310e-01 1.K33 H = 8.437(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8058e-01 1.K33 N = 120.748(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3615e-01 1.G34 CA = 47.075(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.9798e-01 1.G34 H = 8.294(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5583e-01 1.G34 N = 107.061(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.0021e-01 1.L35 CA = 57.921(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8002e-01 1.L35 CB = 41.794(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.8372e-01 1.L35 H = 8.760(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.1485e-01 1.L35 N = 124.896(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.3630e-01 1.N36 CA = 55.493(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.9888e-01 1.N36 CB = 39.319(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.0975e-01 1.N36 H = 7.887(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.7211e-01 1.N36 HD21 = 8.101(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.1768e-01 1.N36 HD22 = 6.584(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.5650e-01 1.N36 N = 117.609(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.4307e-01 1.N36 ND2 = 114.642(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.9620e-01 1.D37 CA = 56.370(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.0791e-01 1.D37 CB = 40.494(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.1167e-01 1.D37 H = 8.454(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.0392e-01 1.D37 N = 117.274(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.8179e-01 1.A38 CA = 52.987(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.3841e-01 1.A38 CB = 18.892(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.4859e-01 1.A38 H = 7.691(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.9625e-01 1.A38 N = 118.364(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.6926e-01 1.A39 CA = 50.332(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.5614e-01 1.A39 CB = 18.091(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.1554e-01 1.A39 H = 7.268(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.2034e-01 1.A39 N = 120.975(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2412e-01 1.K40 CA = 56.842(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6085e-01 1.K40 CB = 34.499(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.3700e-01 1.K40 H = 9.234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.1859e-02 1.K40 N = 123.642(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9175e-01 1.T41 CA = 59.077(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.2493e-01 1.T41 CB = 71.995(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.6466e-01 1.T41 H = 7.751(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.3028e-01 1.T41 N = 108.883(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.6876e-01 1.T42 CA = 69.044(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4200e-03 1.T42 CB = 66.846(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.6840e-02 1.T42 H = 9.364(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.9847e-02 1.T42 N = 119.043(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.4562e-01 1.P43 CA = 65.977(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1605e-02 1.P43 CB = 30.895(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.1833e-01 1.D44 CA = 57.418(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.7900e-01 1.D44 CB = 40.149(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.5182e-01 1.D44 H = 7.224(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.1150e-02 1.D44 N = 116.883(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.2911e-01 1.R45 CA = 60.471(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.0912e-01 1.R45 CB = 31.276(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.5295e-01 1.R45 H = 8.505(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.6398e-01 1.R45 HE = 7.429(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.6329e-01 1.R45 N = 121.365(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.7798e-01 1.R45 NE = 83.781(D), Expected = 84.63, Std = 1.6800, ChiSquare = 6.1331e-01 1.Q46 CA = 60.543(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.3377e-02 1.Q46 CB = 26.740(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.7825e-01 1.Q46 H = 8.470(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.7176e-01 1.Q46 HE21 = 7.665(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.4494e-01 1.Q46 HE22 = 6.574(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.1076e-01 1.Q46 N = 118.259(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.5051e-01 1.Q46 NE2 = 111.029(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.2487e-01 1.T47 CA = 66.927(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.9160e-02 1.T47 CB = 68.477(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.4206e-01 1.T47 H = 8.429(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.6049e-01 1.T47 N = 117.631(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.4159e-01 1.A48 CA = 56.541(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5856e-02 1.A48 CB = 17.717(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7984e-01 1.A48 H = 8.622(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.8185e-01 1.A48 N = 124.578(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0336e-01 1.C49 CA = 60.269(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.5433e-01 1.C49 CB = 33.975(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.0484e-01 1.C49 H = 7.985(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.4553e-01 1.C49 N = 116.446(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.2221e-01 1.N50 CA = 56.837(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.9478e-02 1.N50 CB = 39.170(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.7639e-01 1.N50 H = 8.351(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8607e-01 1.N50 HD21 = 7.397(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.2200e-01 1.N50 N = 120.744(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.5262e-01 1.N50 ND2 = 116.754(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.2572e-02 1.C51 CA = 57.383(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.8303e-01 1.C51 CB = 36.042(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.5451e-01 1.C51 H = 9.106(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.8522e-01 1.C51 N = 121.033(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.5245e-01 1.L52 CA = 58.212(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2364e-01 1.L52 CB = 41.521(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7472e-01 1.L52 H = 8.280(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.3868e-01 1.L52 N = 122.090(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5297e-01 1.K53 CA = 61.237(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1339e-02 1.K53 CB = 32.584(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.0787e-01 1.K53 H = 8.247(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2432e-01 1.K53 N = 120.223(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2637e-01 1.T54 CA = 66.963(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.7060e-02 1.T54 CB = 68.612(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.9278e-01 1.T54 H = 8.263(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7041e-01 1.T54 N = 115.295(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.7901e-01 1.T55 CA = 67.346(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.7799e-02 1.T55 CB = 68.596(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.8661e-01 1.T55 H = 8.151(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.8586e-01 1.T55 N = 120.968(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.4281e-01 1.F56 CA = 60.827(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.8513e-01 1.F56 CB = 38.316(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.2316e-01 1.F56 H = 8.512(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.3280e-01 1.F56 N = 122.051(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0171e-01 1.K57 CA = 58.827(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.9356e-01 1.K57 CB = 32.642(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.3374e-01 1.K57 H = 8.408(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.1636e-01 1.K57 N = 118.838(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.5738e-01 1.S58 CA = 59.579(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.7816e-01 1.S58 CB = 64.080(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.4994e-01 1.S58 H = 7.714(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.3740e-01 1.S58 N = 111.506(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7502e-01 1.N59 CA = 52.471(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.6962e-01 1.N59 CB = 39.191(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.6689e-01 1.N59 H = 7.299(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8457e-02 1.N59 HD21 = 7.449(D), Expected = 7.35, Std = 0.4800, ChiSquare = 8.3660e-01 1.N59 HD22 = 7.068(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.8318e-01 1.N59 N = 120.252(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.4288e-01 1.N59 ND2 = 113.412(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.6657e-01 1.K60 CA = 57.799(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.9956e-01 1.K60 CB = 31.806(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.8039e-01 1.K60 H = 8.716(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.8067e-01 1.K60 N = 123.399(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3323e-01 1.D61 CA = 54.810(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5286e-01 1.D61 CB = 40.360(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.4822e-01 1.D61 H = 8.588(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.3172e-01 1.D61 N = 117.059(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.5221e-01 1.F62 CA = 55.737(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.6194e-01 1.F62 CB = 37.950(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.2903e-01 1.F62 H = 7.419(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.9123e-01 1.F62 N = 119.054(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.3840e-01 1.K63 CA = 54.150(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.0311e-01 1.K63 CB = 31.851(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9783e-01 1.K63 H = 8.534(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.6642e-01 1.K63 N = 121.955(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.1029e-01 1.S64 CA = 61.880(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2687e-01 1.S64 CB = 62.616(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.2371e-01 1.S64 H = 9.220(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.1111e-01 1.S64 N = 121.978(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.0550e-01 1.D65 CA = 56.889(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.7870e-01 1.D65 CB = 39.423(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.6845e-01 1.D65 H = 9.145(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.4996e-01 1.D65 N = 120.536(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7644e-01 1.F66 CA = 56.882(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.4111e-01 1.F66 CB = 36.482(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.3256e-02 1.F66 H = 6.779(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.8104e-02 1.F66 N = 118.678(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.7162e-01 1.A67 CA = 55.501(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3309e-01 1.A67 CB = 18.980(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.8692e-01 1.A67 H = 8.072(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.3107e-01 1.A67 N = 123.092(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.6890e-01 1.A68 CA = 54.694(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.3254e-01 1.A68 CB = 18.506(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.8300e-01 1.A68 H = 8.173(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.6411e-01 1.A68 N = 116.986(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.7759e-02 1.S69 CA = 58.490(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1153e-01 1.S69 CB = 64.506(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.3334e-01 1.S69 H = 7.571(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.2948e-01 1.S69 N = 108.870(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.5281e-02 1.L70 CA = 59.828(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.8202e-02 1.L70 CB = 39.887(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.9746e-01 1.L70 H = 7.462(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.3739e-01 1.L70 N = 122.601(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4931e-01 1.P71 CA = 67.625(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.7184e-03 1.P71 CB = 31.240(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.0519e-01 1.S72 CA = 61.550(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7158e-01 1.S72 CB = 62.421(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5146e-01 1.S72 H = 8.187(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7475e-01 1.S72 N = 112.776(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.1952e-01 1.K73 CA = 59.216(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.0301e-01 1.K73 CB = 32.625(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.2614e-01 1.K73 H = 8.495(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.1122e-01 1.K73 N = 123.321(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.4692e-01 1.C74 CA = 52.873(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.0316e-01 1.C74 CB = 36.103(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.4773e-01 1.C74 H = 7.787(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.6812e-01 1.C74 N = 114.101(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.9088e-01 1.G75 CA = 46.820(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.7263e-01 1.G75 H = 8.036(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.5105e-01 1.G75 N = 111.746(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.9166e-01 1.V76 CA = 60.418(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.6877e-01 1.V76 CB = 34.680(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.7598e-01 1.V76 H = 8.111(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.8934e-01 1.V76 N = 118.927(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.2594e-01 1.N77 CA = 51.773(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.4727e-01 1.N77 CB = 37.217(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.8343e-01 1.N77 H = 8.932(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.4738e-01 1.N77 HD21 = 7.594(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.1122e-01 1.N77 HD22 = 6.846(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.4851e-01 1.N77 N = 127.153(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.1306e-02 1.N77 ND2 = 112.020(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.4340e-01 1.I78 CA = 57.485(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2376e-01 1.I78 CB = 38.526(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.5894e-01 1.I78 H = 7.487(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.4354e-01 1.I78 N = 124.994(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.0897e-01 1.P79 CA = 64.452(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.6042e-01 1.P79 CB = 30.652(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.0998e-01 1.Y80 CA = 54.447(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.4229e-01 1.Y80 CB = 40.123(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.1007e-01 1.Y80 H = 6.672(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.3975e-02 1.Y80 N = 115.925(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.7393e-01 1.K81 CA = 55.515(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1423e-01 1.K81 CB = 33.108(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5821e-01 1.K81 H = 8.488(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.1942e-01 1.K81 N = 119.642(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0879e-01 1.I82 H = 9.341(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.1869e-01 1.I82 N = 130.020(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.5500e-02 1.S83 H = 7.454(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6151e-01 1.S83 N = 118.968(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.4508e-01 1.L84 CA = 57.196(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5936e-01 1.L84 CB = 41.764(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.7149e-01 1.L84 H = 8.796(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8388e-01 1.L84 N = 123.909(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9932e-01 1.E85 CA = 56.169(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.8183e-01 1.E85 CB = 29.863(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3189e-01 1.E85 H = 8.391(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.1765e-01 1.E85 N = 115.027(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.0490e-01 1.T86 CA = 64.055(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.7864e-01 1.T86 CB = 70.109(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.1614e-01 1.T86 H = 7.207(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.5688e-02 1.T86 N = 118.784(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.7881e-01 1.D87 CA = 52.093(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.0079e-01 1.D87 CB = 39.301(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.2971e-01 1.D87 H = 8.935(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.8122e-01 1.D87 N = 125.445(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.1415e-01 1.C88 CA = 55.604(D), Expected = 58.30, Std = 3.3300, ChiSquare = 4.1816e-01 1.C88 CB = 36.585(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.9564e-01 1.C88 H = 8.779(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.6151e-01 1.C88 N = 126.470(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.7454e-01 1.N89 CA = 54.921(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.6260e-01 1.N89 CB = 37.984(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.7613e-01 1.N89 H = 8.361(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7341e-01 1.N89 HD21 = 7.998(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.7702e-01 1.N89 HD22 = 7.125(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.7558e-01 1.N89 N = 115.137(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.4661e-01 1.N89 ND2 = 115.274(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.5770e-01 1.K90 CA = 55.324(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.5985e-01 1.K90 CB = 33.021(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9674e-01 1.K90 H = 7.203(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9970e-02 1.K90 N = 116.065(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.8607e-01 1.V91 CA = 63.344(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.6524e-01 1.V91 CB = 32.829(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5589e-01 1.V91 H = 6.979(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0381e-02 1.V91 N = 122.058(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3976e-01 1.K92 CA = 57.390(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4148e-01 1.K92 CB = 34.907(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.3431e-01 1.K92 H = 8.165(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6676e-01 1.K92 N = 131.366(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2127e-03