Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.5 C 0.48 C Shift Assignments>> CA :: 59.46 CB :: 32.82 CG1 :: 20.94 CG2 :: 20.36 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> HA :: 4.123 HB :: 1.805 HG11 :: 0.721 HG12 :: 0.721 HG13 :: 0.721 HG21 :: 0.419 HG22 :: 0.419 HG23 :: 0.419 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) 1.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.53(D) CA :: 62.38(D) CB :: 31.03(D) CG :: 27.31 CD :: 50.95 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.456 HB2 :: 2.185 HB3 :: 1.874 HG2 :: 2.027 HG3 :: 1.891 HD2 :: 3.767 HD3 :: 3.355 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.37 I 0.11 M 0.07 K 0.04 Q 0.01 C Shift Assignments>> C :: 175.53(D) CA :: 58.13(D) CB :: 30.55(D) CG :: 36.74 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.512(D) HA :: 4.109 HB2 :: 2.159 HB3 :: 2.034 HG2 :: 2.268 HG3 :: 2.124 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.83(D) Ave N Shift Values>> N :: 120.68(3.68) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 V 0.46 C Shift Assignments>> C :: 175.55(D) CA :: 59.99(D) CB :: 35.13(D) CG1 :: 21.07 CG2 :: 21.07 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.490(D) HA :: 5.441 HB :: 1.890 HG11 :: 0.901 HG12 :: 0.901 HG13 :: 0.901 HG21 :: 0.901 HG22 :: 0.901 HG23 :: 0.901 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.15(D) Ave N Shift Values>> N :: 121.02(4.96) 1.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 I 0.43 G 0.08 A 0.01 HN Overlap>> 1.E218 1.S125 1.T202 1.E218 1.S125 1.T202 1.V233 1.V199 1.V233 1.V199 C Shift Assignments>> C :: 173.63(D) CA :: 59.19(D) CB :: 42.74(D) CG1 :: 25.72 CG2 :: 17.35 CD1 :: 13.50 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.549(D) HA :: 4.629 HB :: 1.464 HG12 :: 0.885 HG13 :: 0.045 HG21 :: 0.420 HG22 :: 0.420 HG23 :: 0.420 HD11 :: -0.119 HD12 :: -0.119 HD13 :: -0.119 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.79(D) Ave N Shift Values>> N :: 121.6(4.72) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.32 M 0.2 K 0.02 Q 0.02 I 0.01 C Shift Assignments>> C :: 175.93(D) CA :: 54.67(D) CB :: 31.32(D) CG :: 36.49 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.050(D) HA :: 5.558 HB2 :: 1.927 HB3 :: 1.815 HG2 :: 2.112 HG3 :: 1.984 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.64(D) Ave N Shift Values>> N :: 120.68(3.68) 1.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.69 C 0.29 HN Overlap>> 1.Y53 1.Y53 C Shift Assignments>> C :: 175.61(D) CA :: 61.45(D) CB :: 40.58(D) CG1 :: 29.17 CG2 :: 16.55 CD1 :: 12.83 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.589(D) HA :: 4.361 HB :: 1.547 HG12 :: 1.363 HG13 :: 0.795 HG21 :: 0.382 HG22 :: 0.382 HG23 :: 0.382 HD11 :: 0.095 HD12 :: 0.095 HD13 :: 0.095 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.69(D) Ave N Shift Values>> N :: 121.6(4.72) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 K 0.18 D 0.15 R 0.14 C 0.1 F 0.07 Y 0.05 N 0.02 C Shift Assignments>> C :: 175.63(D) CA :: 55.34(D) CB :: 42.25(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.543(D) HA :: 4.493 HB2 :: 3.555 HB3 :: 2.268 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 128.22(D) Ave N Shift Values>> N :: 120.73(4.2) 1.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 HN Overlap>> 1.G64 1.G64 C Shift Assignments>> C :: 173.80(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.683(D) HA2 :: 4.104 HA3 :: 3.696 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.37(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 R 0.26 K 0.24 G 0.06 M 0.01 C Shift Assignments>> C :: 173.46(D) CA :: 54.01(D) CB :: 35.94(D) CG :: 25.05 CD :: 29.04 CE :: 42.88 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.652(D) HA :: 4.744 HB2 :: 1.667 HB3 :: 1.667 HG2 :: 1.534 HG3 :: 1.487 HD2 :: 1.829 HD3 :: 1.511 HE2 :: 2.993 HE3 :: 2.993 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.60(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 M 0.22 E 0.21 Q 0.17 K 0.08 C Shift Assignments>> C :: 174.78(D) CA :: 55.21(D) CB :: 30.90(D) CG :: 34.87 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.064(D) HA :: 5.145 HB2 :: 1.791 HB3 :: 1.791 HG2 :: 2.276 HG3 :: 2.093 HE21 :: 7.270(D) HE22 :: 6.495(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.92(D) NE2 :: 110.20(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.W13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.16 C 0.14 R 0.13 H 0.13 K 0.11 W 0.1 E 0.09 Q 0.07 V 0.01 C Shift Assignments>> C :: 174.68(D) CA :: 55.47(D) CB :: 31.45(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.728(D) HA :: 5.118 HB2 :: 3.218 HB3 :: 2.549 HD1 :: 7.177 HE1 :: 9.816(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.58(D) NE1 :: 130.84(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.R14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.46 R 0.23 G 0.15 K 0.14 C Shift Assignments>> C :: 175.98(D) CA :: 53.88(D) CB :: 33.80(D) CG :: 27.31 CD :: 43.49 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.557(D) HA :: 5.752(S) HB2 :: 1.793 HB3 :: 1.793 HG2 :: 1.685 HG3 :: 1.685 HD2 :: 3.195 HD3 :: 3.195 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.61(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 C 0.35 G 0.07 R 0.06 A 0.02 C Shift Assignments>> C :: 176.52(D) CA :: 56.93(D) CB :: 42.96(D) CG :: 25.98 CD1 :: 22.40 CD2 :: 25.45 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.992(D) HA :: 3.497 HB2 :: 1.585 HB3 :: 1.199 HG :: 0.871 HD11 :: -0.076 HD12 :: -0.076 HD13 :: -0.076 HD21 :: -0.138 HD22 :: -0.138 HD23 :: -0.138 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.23(D) Ave N Shift Values>> N :: 121.98(4.07) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 175.53(D) CA :: 61.18(D) CB :: 41.23(D) CG1 :: 27.18 CG2 :: 19.08 CD1 :: 14.29 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.862(D) HA :: 4.841 HB :: 2.093 HG12 :: 1.539 HG13 :: 1.165 HG21 :: 1.120 HG22 :: 1.120 HG23 :: 1.120 HD11 :: 1.103 HD12 :: 1.103 HD13 :: 1.103 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.70(D) Ave N Shift Values>> N :: 121.6(4.72) 1.W17 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.15 W 0.15 R 0.12 E 0.12 H 0.09 K 0.08 M 0.08 V 0.07 Q 0.06 I 0.03 C Shift Assignments>> C :: 172.79(D) CA :: 58.92(D) CB :: 31.27(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.817(D) HA :: 4.616 HB2 :: 3.683 HB3 :: 2.843 HD1 :: 7.126 HE1 :: 6.062(A) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 122.46(D) NE1 :: 125.15(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) SRO Rule Breaks>> (HE1 > HD1 : 0.9930) 1.H18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 C 0.2 K 0.14 H 0.11 R 0.1 W 0.07 Q 0.07 E 0.04 C Shift Assignments>> C :: 170.11(D) CA :: 53.74(D) CB :: 32.36(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.017(D) HA :: 4.110 HB2 :: 3.488 HB3 :: 2.890 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.54(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.D19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 R 0.21 D 0.14 C 0.11 K 0.07 G 0.05 F 0.04 Y 0.02 N 0.01 HN Overlap>> 1.V96 1.V96 C Shift Assignments>> C :: 175.18(D) CA :: 54.14(D) CB :: 43.15(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.050(D) HA :: 4.152 HB2 :: 2.327 HB3 :: 2.041 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.67(D) Ave N Shift Values>> N :: 120.73(4.2) 1.E20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.24 K 0.22 E 0.16 M 0.04 R 0.02 HN Overlap>> 1.D242 1.D242 C Shift Assignments>> C :: 177.17(D) CA :: 54.14(D) CB :: 28.87(D) CG :: 34.78 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.077 HA :: 4.402 HB2 :: 2.545 HB3 :: 2.545 HG2 :: 2.393 HG3 :: 2.295 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.70 Ave N Shift Values>> N :: 120.68(3.68) 1.F21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 E 0.19 I 0.1 V 0.09 Y 0.07 K 0.06 M 0.06 Q 0.04 F 0.02 W 0.01 HN Overlap>> 1.V102 1.V102 C Shift Assignments>> C :: 172.45(D) CA :: 59.85(D) CB :: 35.39(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.076(D) HA :: 4.134(D) HB2 :: 2.944 HB3 :: 2.898 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.16(D) Ave N Shift Values>> N :: 120.69(4.18) 1.E22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.37 M 0.13 K 0.05 I 0.03 Q 0.02 C Shift Assignments>> C :: 177.37(D) CA :: 55.74(D) CB :: 30.64(D) CG :: 36.59 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.638(D) HA :: 4.358(D) HB2 :: 2.130 HB3 :: 1.778(D) HG2 :: 2.263 HG3 :: 2.076 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 112.31(D) Ave N Shift Values>> N :: 120.68(3.68) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.17 R 0.12 C 0.09 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.02(D) CA :: 44.71(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.865(D) HA2 :: 4.159 HA3 :: 4.121 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.61(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.78(D) CA :: 58.79(D) CB :: 64.64(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.425 HA :: 4.617 HB2 :: 4.011 HB3 :: 3.891 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.91 Ave N Shift Values>> N :: 116.3(3.95) 1.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 M 0.35 E 0.12 Q 0.03 C Shift Assignments>> C :: 175.37(D) CA :: 54.41(D) CB :: 33.16(D) CG :: 35.39 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.650(D) HA :: 4.745 HB2 :: 2.180 HB3 :: 1.977 HG2 :: 2.245 HG3 :: 2.191 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.11(D) Ave N Shift Values>> N :: 120.68(3.68) 1.V26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 176.36(D) CA :: 63.71(D) CB :: 32.15(D) CG1 :: 22.80 CG2 :: 21.33 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.580(D) HA :: 3.902 HB :: 1.994 HG11 :: 0.888 HG12 :: 0.888 HG13 :: 0.888 HG21 :: 0.735 HG22 :: 0.735 HG23 :: 0.735 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.30(D) Ave N Shift Values>> N :: 121.02(4.96) 1.N27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.37 C 0.21 Y 0.11 D 0.1 F 0.07 E 0.05 M 0.02 L 0.01 C Shift Assignments>> C :: 177.20(D) CA :: 54.01(D) CB :: 37.97(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 10.293(D) HA :: 4.636 HB2 :: 3.207 HB3 :: 3.056 HD21 :: 7.129(D) HD22 :: 6.622(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 127.20(D) ND2 :: 110.49(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.36 C 0.35 R 0.24 M 0.02 G 0.01 C Shift Assignments>> C :: 177.54(D) CA :: 57.86(D) CB :: 31.80(D) CG :: 25.19 CD :: 29.16 CE :: 42.22 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.647(D) HA :: 4.764 HB2 :: 2.127 HB3 :: 1.944 HG2 :: 1.739 HG3 :: 1.652 HD2 :: 1.882 HD3 :: 1.882 HE2 :: 3.212 HE3 :: 3.186 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 128.80(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.33 I 0.2 K 0.06 M 0.01 C Shift Assignments>> C :: 176.85(D) CA :: 58.26(D) CB :: 29.03(D) CG :: 37.01 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.417(D) HA :: 4.101 HB2 :: 1.698 HB3 :: 1.584 HG2 :: 2.368 HG3 :: 2.200 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.66(D) Ave N Shift Values>> N :: 120.68(3.68) 1.Y30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 N 0.16 C 0.14 F 0.12 Y 0.12 L 0.12 K 0.03 I 0.01 HN Overlap>> 1.Y41 1.Y41 C Shift Assignments>> C :: 172.91(D) CA :: 54.81(D) CB :: 40.05(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.073(D) HA :: 4.692 HB2 :: 2.772 HB3 :: 2.535 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 113.52(D) Ave N Shift Values>> N :: 120.79(4.69) 1.W31 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> M 0.21 Q 0.2 C 0.2 K 0.17 E 0.05 H 0.04 W 0.04 R 0.03 V 0.01 C Shift Assignments>> C :: 176.87(D) CA :: 55.34(D) CB :: 33.82(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.250(D) HA :: 5.083 HB2 :: 2.747 HB3 :: 2.616 HD1 :: 7.126 HE1 :: 11.914(A) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 112.61(D) NE1 :: 130.95(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.T32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 173.29(D) CA :: 61.18(D) CB :: 71.14(D) CG2 :: 22.06 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.996(D) HA :: 4.479 HB :: 3.666 HG21 :: 1.235 HG22 :: 1.235 HG23 :: 1.235 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.28(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.26 C 0.18 I 0.12 L 0.04 D 0.03 K 0.02 E 0.01 HN Overlap>> 1.R89 1.L229 1.R89 1.L229 C Shift Assignments>> C :: 176.96(D) CA :: 58.53(D) CB :: 39.82(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.660(D) HA :: 4.972 HB2 :: 3.108 HB3 :: 2.926 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.12(D) Ave N Shift Values>> N :: 120.69(4.18) 1.E34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.39 E 0.33 M 0.2 K 0.02 Q 0.02 I 0.01 HN Overlap>> 1.E137 1.E137 C Shift Assignments>> C :: 175.48(D) CA :: 55.34(D) CB :: 31.44(D) CG :: 36.49 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.669(D) HA :: 4.776 HB2 :: 1.929 HB3 :: 1.283(S) HG2 :: 1.869 HG3 :: 1.747 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.09(D) Ave N Shift Values>> N :: 120.68(3.68) 1.K35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.29 R 0.24 G 0.01 M 0.01 C Shift Assignments>> C :: 176.99(D) CA :: 55.07(D) CB :: 36.21(D) CG :: 25.03 CD :: 29.27 CE :: 42.21 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.458(D) HA :: 4.852 HB2 :: 1.887 HB3 :: 1.762 HG2 :: 1.562 HG3 :: 1.374 HD2 :: 1.803 HD3 :: 1.803 HE2 :: 3.129 HE3 :: 3.129 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.31(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.49 L 0.19 R 0.14 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 175.06(D) CA :: 44.58(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.945(D) HA2 :: 3.996 HA3 :: 1.784(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.79(D) Ave N Shift Values>> N :: 109.91(4.29) 1.N37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.31 R 0.19 G 0.18 C 0.12 D 0.1 K 0.02 F 0.02 Y 0.01 C Shift Assignments>> C :: 172.01(D) CA :: 53.61(D) CB :: 43.82(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 10.096(D) HA :: 5.015 HB2 :: 2.199 HB3 :: 1.570(S) HD21 :: 8.158(D) HD22 :: 6.449(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 123.29(D) ND2 :: 108.91(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> R 0.36 L 0.27 G 0.1 C 0.08 D 0.04 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 177.04(D) CA :: 43.52(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.247(D) HA2 :: 3.468 HA3 :: 1.386(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.63(D) Ave N Shift Values>> N :: 109.91(4.29) 1.I39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 178.10(D) CA :: 64.77(D) CB :: 37.63(D) CG1 :: 30.90 CG2 :: 17.62 CD1 :: 13.90 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.270(D) HA :: 3.288 HB :: 1.721 HG12 :: 1.552 HG13 :: 1.327 HG21 :: 0.951 HG22 :: 0.951 HG23 :: 0.951 HD11 :: 1.135 HD12 :: 1.135 HD13 :: 1.135 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.75(D) Ave N Shift Values>> N :: 121.6(4.72) 1.A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 A 0.45 C 0.02 I 0.02 C Shift Assignments>> C :: 177.65(D) CA :: 54.54(D) CB :: 18.01(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.967(D) HA :: 3.966 HB1 :: 1.072 HB2 :: 1.072 HB3 :: 1.072 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.62(D) Ave N Shift Values>> N :: 123.23(3.7) 1.Y41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.23 F 0.21 C 0.2 D 0.11 N 0.07 L 0.05 I 0.05 E 0.03 HN Overlap>> 1.Y30 1.Y30 C Shift Assignments>> C :: 175.70(D) CA :: 56.53(D) CB :: 39.14(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.055(D) HA :: 4.623 HB2 :: 3.425 HB3 :: 2.425 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 113.63(D) Ave N Shift Values>> N :: 120.79(4.69) 1.G42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 173.64(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.814(D) HA2 :: 4.173 HA3 :: 3.789 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.31(D) Ave N Shift Values>> N :: 109.91(4.29) 1.I43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 I 0.35 A 0.15 C Shift Assignments>> C :: 171.26(D) CA :: 56.80(D) CB :: 40.14(D) CG1 :: 26.25 CG2 :: 18.55 CD1 :: 14.03 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.432(D) HA :: 4.620 HB :: 1.430 HG12 :: 1.592 HG13 :: 0.807(D) HG21 :: 0.803 HG22 :: 0.803 HG23 :: 0.803 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 114.69(D) Ave N Shift Values>> N :: 121.6(4.72) 1.P44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 179.14(D) CA :: 63.71(D) CB :: 31.54(D) CG :: 27.85 CD :: 49.78 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.844 HB2 :: 2.267 HB3 :: 1.907 HG2 :: 2.104 HG3 :: 1.847 HD2 :: 3.594 HD3 :: 3.315 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.G45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.34 C 0.22 G 0.22 A 0.11 N 0.04 D 0.01 C Shift Assignments>> C :: 174.62(D) CA :: 48.30(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.223(D) HA2 :: 4.201 HA3 :: 3.953 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 118.49(D) Ave N Shift Values>> N :: 109.91(4.29) 1.W46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.25 R 0.18 C 0.15 W 0.07 L 0.07 K 0.07 Q 0.06 H 0.04 E 0.03 P 0.02 HN Overlap>> 1.E50 1.T202 1.E50 1.T202 C Shift Assignments>> C :: 174.69(D) CA :: 59.59(D) CB :: 26.65(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.331(D) HA :: 3.954 HB2 :: 3.517 HB3 :: 3.201 HE1 :: 9.322 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 118.84(D) NE1 :: 128.02 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.G47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.71 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 173.74(D) CA :: 45.11(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.476(D) HA2 :: 4.114 HA3 :: 3.685 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.16(D) Ave N Shift Values>> N :: 109.91(4.29) 1.N48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 D 0.24 R 0.12 C 0.11 K 0.08 N 0.05 F 0.03 G 0.03 Y 0.02 HN Overlap>> 1.W237 1.W237 C Shift Assignments>> C :: 174.78(D) CA :: 52.68(D) CB :: 42.55(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.867(D) HA :: 5.250 HB2 :: 3.517 HB3 :: 3.127 HD21 :: 7.904(D) HD22 :: 6.734(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.19(D) ND2 :: 117.39(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.11 L 0.06 C Shift Assignments>> C :: 174.12(D) CA :: 46.17(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.856(D) HA2 :: 3.702 HA3 :: 3.273 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.15(D) Ave N Shift Values>> N :: 109.91(4.29) 1.E50 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> E 0.37 C 0.36 I 0.11 K 0.08 M 0.03 Q 0.02 HN Overlap>> 1.W46 1.W46 C Shift Assignments>> C :: 178.65(D) CA :: 57.33(D) CB :: 29.36(D) CG :: 36.70 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.309(D) HA :: 3.847 HB2 :: 3.042(S) HB3 :: 1.571 HG2 :: 2.826 HG3 :: 2.355 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.93(D) Ave N Shift Values>> N :: 120.68(3.68) 1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.43 C 0.25 G 0.18 R 0.11 C Shift Assignments>> C :: 177.69(D) CA :: 54.94(D) CB :: 43.92(D) CG :: 27.04 CD1 :: 26.12 CD2 :: 26.12 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.700(D) HA :: 4.642 HB2 :: 1.919 HB3 :: 1.678 HG :: 1.884 HD11 :: 0.966 HD12 :: 0.966 HD13 :: 0.966 HD21 :: 0.966 HD22 :: 0.966 HD23 :: 0.966 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.05(D) Ave N Shift Values>> N :: 121.98(4.07) 1.E52 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.28 C 0.27 R 0.25 Q 0.11 M 0.06 C Shift Assignments>> C :: 171.41(D) CA :: 56.00(D) CB :: 28.24(D) CG :: 31.82 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.422(D) HA :: 4.738 HB2 :: 2.024 HB3 :: 1.282(S) HG2 :: 1.696 HG3 :: 1.088(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 113.93(D) Ave N Shift Values>> N :: 120.68(3.68) 1.Y53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.2 Y 0.18 C 0.16 D 0.16 L 0.11 K 0.06 N 0.05 I 0.03 HN Overlap>> 1.I8 1.W117 1.E142 1.I8 1.W117 1.E142 C Shift Assignments>> C :: 175.43(D) CA :: 56.40(D) CB :: 40.18(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.510(D) HA :: 3.888 HB2 :: 3.077 HB3 :: 2.110 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.77(D) Ave N Shift Values>> N :: 120.79(4.69) 1.Y54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 C 0.24 F 0.19 I 0.13 E 0.1 D 0.01 M 0.01 N 0.01 L 0.01 C Shift Assignments>> C :: 176.93(D) CA :: 58.26(D) CB :: 38.07(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.164(D) HA :: 4.992 HB2 :: 3.487 HB3 :: 2.803 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 126.26(D) Ave N Shift Values>> N :: 120.79(4.69) 1.T55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 176.07(D) CA :: 60.52(D) CB :: 72.21(D) CG2 :: 20.67 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.466(D) HA :: 5.238 HB :: 4.680 HG21 :: 1.612 HG22 :: 1.612 HG23 :: 1.612 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 110.82(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 K 0.14 Q 0.08 I 0.06 M 0.04 HN Overlap>> 1.A106 1.A106 C Shift Assignments>> C :: 175.79(D) CA :: 56.93(D) CB :: 29.33(D) CG :: 35.93 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.382 HA :: 3.630 HB2 :: 1.538 HB3 :: 1.538 HG2 :: 1.865 HG3 :: 1.865 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.22 Ave N Shift Values>> N :: 120.68(3.68) 1.N57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.27 D 0.24 C 0.15 Y 0.11 F 0.1 L 0.07 C Shift Assignments>> C :: 175.10(D) CA :: 54.14(D) CB :: 39.46(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.325(D) HA :: 4.824 HB2 :: 2.947 HB3 :: 2.673 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.53(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N58 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.26 N 0.24 E 0.13 Y 0.12 F 0.07 D 0.05 M 0.04 K 0.01 I 0.01 C Shift Assignments>> C :: 171.61(D) CA :: 54.67(D) CB :: 37.27(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 6.739(D) HA :: 4.546 HB2 :: 3.995(S) HB3 :: 2.657 HD21 :: 8.409(D) HD22 :: 7.957(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.70(D) ND2 :: 114.37(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 173.52(D) CA :: 61.05(D) CB :: 71.68(D) CG2 :: 22.26 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.085(D) HA :: 5.644 HB :: 3.854 HG21 :: 1.041 HG22 :: 1.041 HG23 :: 1.041 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.04(D) Ave N Shift Values>> N :: 115.7(5.05) 1.Y60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.2 C 0.19 F 0.18 D 0.15 N 0.12 L 0.06 I 0.03 E 0.02 C Shift Assignments>> C :: 171.97(D) CA :: 55.87(D) CB :: 39.19(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.582(D) HA :: 4.755 HB2 :: 3.220 HB3 :: 2.888 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.10(D) Ave N Shift Values>> N :: 120.79(4.69) 1.I61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.58 C 0.4 HN Overlap>> 1.E174 1.E174 C Shift Assignments>> C :: 176.62(D) CA :: 59.19(D) CB :: 39.02(D) CG1 :: 27.71 CG2 :: 17.88 CD1 :: 12.97 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.290(D) HA :: 5.073 HB :: 1.512 HG12 :: 1.163 HG13 :: 0.987 HG21 :: 0.779 HG22 :: 0.779 HG23 :: 0.779 HD11 :: 0.598 HD12 :: 0.598 HD13 :: 0.598 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.45(D) Ave N Shift Values>> N :: 121.6(4.72) 1.V62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 C 0.47 C Shift Assignments>> C :: 174.46(D) CA :: 60.39(D) CB :: 34.61(D) CG1 :: 20.94 CG2 :: 20.27 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.758(D) HA :: 4.515 HB :: 2.076 HG11 :: 1.026 HG12 :: 1.026 HG13 :: 1.026 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.30(D) Ave N Shift Values>> N :: 121.02(4.96) 1.N63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 C 0.21 Y 0.13 D 0.11 F 0.09 E 0.05 L 0.02 M 0.01 I 0.01 C Shift Assignments>> C :: 174.92(D) CA :: 54.41(D) CB :: 38.14(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.273 HA :: 4.432 HB2 :: 3.104 HB3 :: 2.759 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 124.82 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.12 L 0.05 HN Overlap>> 1.G10 1.G10 C Shift Assignments>> C :: 174.95(D) CA :: 46.44(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.659(D) HA2 :: 4.256 HA3 :: 4.144 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.33(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.62 C 0.34 A 0.02 C Shift Assignments>> C :: 171.20(D) CA :: 58.53(D) CB :: 71.94(D) CG2 :: 21.60 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.178(D) HA :: 5.115 HB :: 3.766 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.36(D) Ave N Shift Values>> N :: 115.7(5.05) 1.L66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.69 C 0.27 R 0.02 C Shift Assignments>> C :: 174.25(D) CA :: 54.14(D) CB :: 41.48(D) CG :: 26.12 CD1 :: 24.66 CD2 :: 25.72 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.469(D) HA :: 4.070 HB2 :: 0.648 HB3 :: -0.318(S) HG :: 0.771 HD11 :: 0.173 HD12 :: 0.173 HD13 :: 0.173 HD21 :: -0.050 HD22 :: -0.050 HD23 :: -0.050 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.75(D) Ave N Shift Values>> N :: 121.98(4.07) 1.V67 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.69(D) CA :: 61.18(D) CB :: 32.74(D) CG1 :: 21.73 CG2 :: 21.73 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.934(D) HA :: 4.485 HB :: 0.893(S) HG11 :: 0.632 HG12 :: 0.632 HG13 :: 0.632 HG21 :: 0.507 HG22 :: 0.507 HG23 :: 0.507 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 128.29(D) Ave N Shift Values>> N :: 121.02(4.96) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 174.54(D) CA :: 61.18(D) CB :: 40.23(D) CG1 :: 26.65 CG2 :: 19.08 CD1 :: 13.50 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.444(D) HA :: 4.288 HB :: 1.527 HG12 :: 1.273 HG13 :: 0.805 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 HD11 :: 0.457(D) HD12 :: 0.457(D) HD13 :: 0.457(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 125.30(D) Ave N Shift Values>> N :: 121.6(4.72) 1.E69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.91 K 0.04 M 0.02 E 0.01 C Shift Assignments>> C :: 175.35(D) CA :: 54.01(D) CB :: 33.95(D) CG :: 39.18 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.829(D) HA :: 5.367 HB2 :: 2.143 HB3 :: 1.773 HG2 :: 2.070 HG3 :: 1.997 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 127.32(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A70 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> A 0.87 M 0.08 C 0.02 C Shift Assignments>> C :: 177.78(D) CA :: 50.42(D) CB :: 19.74(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.379(D) HA :: 5.914(S) HB1 :: 1.521 HB2 :: 1.521 HB3 :: 1.521 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.57(D) Ave N Shift Values>> N :: 123.23(3.7) 1.R71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 G 0.23 K 0.13 R 0.11 C Shift Assignments>> C :: 174.37(D) CA :: 54.54(D) CB :: 34.32(D) CG :: 28.83 CD :: 43.89 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.986(D) HA :: 4.888 HB2 :: 1.761 HB3 :: 1.669 HG2 :: 1.572 HG3 :: 1.475 HD2 :: 3.202 HD3 :: 3.006 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.61(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K72 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.38 C 0.33 R 0.21 M 0.05 HN Overlap>> 1.E142 1.E142 C Shift Assignments>> C :: 174.36(D) CA :: 55.60(D) CB :: 31.41(D) CG :: 24.66 CD :: 29.57 CE :: 42.10 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.383(D) HA :: 4.436 HB2 :: 1.617 HB3 :: 0.915(S) HG2 :: 0.916 HG3 :: 0.798 HD2 :: 1.547 HD3 :: 1.547 HE2 :: 2.850 HE3 :: 2.850 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.80(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.29 C 0.29 E 0.18 Q 0.15 K 0.05 C Shift Assignments>> C :: 171.13(D) CA :: 54.94(D) CB :: 31.46(D) CG :: 34.76 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.657(D) HA :: 4.176 HB2 :: 1.916 HB3 :: 1.711 HG2 :: 1.932 HG3 :: 1.904 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 128.32(D) Ave N Shift Values>> N :: 120.68(3.68) 1.I74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 176.41(D) CA :: 60.65(D) CB :: 37.95(D) CG1 :: 28.38 CG2 :: 16.95 CD1 :: 12.83 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.461(D) HA :: 4.657 HB :: 1.556 HG12 :: 1.462 HG13 :: 0.931 HG21 :: 0.679 HG22 :: 0.679 HG23 :: 0.679 HD11 :: 0.699 HD12 :: 0.699 HD13 :: 0.699 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.83(D) Ave N Shift Values>> N :: 121.6(4.72) 1.I75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.51 C 0.47 C Shift Assignments>> C :: 173.16(D) CA :: 58.66(D) CB :: 41.02(D) CG1 :: 27.99 CG2 :: 16.15 CD1 :: 12.69 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.639(D) HA :: 4.422 HB :: 1.459 HG12 :: 1.189 HG13 :: 0.745 HG21 :: 0.428 HG22 :: 0.428 HG23 :: 0.428 HD11 :: 0.573 HD12 :: 0.573 HD13 :: 0.573 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 128.30(D) Ave N Shift Values>> N :: 121.6(4.72) 1.T76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 172.89(D) CA :: 60.92(D) CB :: 70.48(D) CG2 :: 21.20 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.140(D) HA :: 4.864 HB :: 3.787 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 120.56(D) Ave N Shift Values>> N :: 115.7(5.05) 1.D77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.03 D 0.01 R 0.01 HN Overlap>> 1.F203 1.F203 C Shift Assignments>> C :: 175.57(D) CA :: 50.02(D) CB :: 44.39(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.754(D) HA :: 5.213 HB2 :: 3.084 HB3 :: 2.608 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 127.16(D) Ave N Shift Values>> N :: 120.73(4.2) 1.P78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.2 C Shift Assignments>> C :: 176.64(D) CA :: 64.77(D) CB :: 32.25(D) CG :: 27.03 CD :: 51.36 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.327 HB2 :: 2.380 HB3 :: 1.972 HG2 :: 2.046 HG3 :: 2.046 HD2 :: 3.962 HD3 :: 3.825 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 N 0.19 C 0.13 L 0.12 F 0.1 Y 0.1 K 0.03 C Shift Assignments>> C :: 175.51(D) CA :: 54.28(D) CB :: 40.12(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.558(D) HA :: 4.807 HB2 :: 2.850 HB3 :: 2.850 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.52(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E80 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.67 E 0.18 M 0.1 I 0.04 C Shift Assignments>> C :: 174.66(D) CA :: 59.19(D) CB :: 33.43(D) CG :: 36.77 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.257(D) HA :: 4.622 HB2 :: 2.842(S) HB3 :: 2.049 HG2 :: 2.576 HG3 :: 1.993 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.85(D) Ave N Shift Values>> N :: 120.68(3.68) 1.G81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.43 L 0.21 R 0.17 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 171.76(D) CA :: 44.45(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.782(D) HA2 :: 4.437 HA3 :: 3.732 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.65(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T82 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 :: 172.83(D) CA :: 61.85(D) CB :: 70.61(D) CG2 :: 21.20 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.521(D) HA :: 5.132 HB :: 3.575 HG21 :: 0.927 HG22 :: 0.927 HG23 :: 0.927 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.75(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.3 L 0.22 C 0.12 K 0.1 F 0.07 Y 0.05 D 0.04 G 0.03 C Shift Assignments>> C :: 173.68(D) CA :: 57.06(D) CB :: 43.18(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.023(D) HA :: 4.693 HB2 :: 3.497 HB3 :: 2.616 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 125.79(D) Ave N Shift Values>> N :: 120.69(4.18) 1.L84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.52 C 0.26 G 0.1 R 0.08 A 0.02 C Shift Assignments>> C :: 175.16(D) CA :: 54.67(D) CB :: 43.41(D) CG :: 27.71 CD1 :: 24.39 CD2 :: 23.19 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.092(D) HA :: 4.190 HB2 :: 1.091 HB3 :: 0.967 HG :: 1.368 HD11 :: 0.694 HD12 :: 0.694 HD13 :: 0.694 HD21 :: 0.582 HD22 :: 0.582 HD23 :: 0.582 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.45(D) Ave N Shift Values>> N :: 121.98(4.07) 1.Y85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.22 K 0.12 D 0.12 C 0.1 F 0.05 Y 0.04 G 0.02 N 0.01 C Shift Assignments>> C :: 175.32(D) CA :: 55.21(D) CB :: 42.84(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 6.962(D) HA :: 5.688 HB2 :: 2.926 HB3 :: 2.270 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 110.78(D) Ave N Shift Values>> N :: 120.79(4.69) 1.T86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.61 C 0.37 A 0.01 C Shift Assignments>> C :: 174.43(D) CA :: 58.39(D) CB :: 71.28(D) CG2 :: 22.40 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.104(D) HA :: 5.575 HB :: 4.644 HG21 :: 1.362 HG22 :: 1.362 HG23 :: 1.362 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.55(D) Ave N Shift Values>> N :: 115.7(5.05) 1.S87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.29(D) CA :: 55.74(D) CB :: 63.04(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.669(D) HA :: 5.014 HB2 :: 4.155 HB3 :: 3.632 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.45(D) Ave N Shift Values>> N :: 116.3(3.95) 1.S88 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 169.14(D) CA :: 59.99(D) CB :: 69.15(S) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.128(D) HA :: 5.398 HB2 :: 4.025 HB3 :: 3.515 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.84(D) Ave N Shift Values>> N :: 116.3(3.95) 1.R89 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> R 0.4 C 0.34 G 0.12 K 0.11 HN Overlap>> 1.F33 1.F33 1.L229 1.L229 C Shift Assignments>> C :: 171.61(D) CA :: 54.41(D) CB :: 31.05(D) CG :: 25.86 CD :: 43.56 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.724(D) HA :: 4.338 HB2 :: 0.212(S) HB3 :: -0.239(A) HG2 :: 0.984 HG3 :: 0.675(S) HD2 :: 2.120(S) HD3 :: 1.547(S) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.13(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.L90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 C 0.32 L 0.14 R 0.03 C Shift Assignments>> C :: 174.74(D) CA :: 54.54(D) CB :: 45.77(D) CG :: 28.51 CD1 :: 25.85 CD2 :: 25.85 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.003(D) HA :: 5.080 HB2 :: 1.458 HB3 :: 1.124 HG :: 1.052 HD11 :: 0.288 HD12 :: 0.288 HD13 :: 0.288 HD21 :: 0.033 HD22 :: 0.033 HD23 :: 0.033 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.61(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.59 R 0.21 G 0.12 A 0.03 K 0.02 C Shift Assignments>> C :: 177.52(D) CA :: 53.21(D) CB :: 38.60(D) CG :: 23.99 CD :: 29.44 CE :: 42.81 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.102(D) HA :: 6.535(S) HB2 :: 1.879 HB3 :: 1.820 HG2 :: 1.440 HG3 :: 0.981 HD2 :: 1.630 HD3 :: 1.447 HE2 :: 2.662 HE3 :: 2.397 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 114.31(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T92 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.61(D) CA :: 61.32(D) CB :: 69.68(D) CG2 :: 20.67 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.089(D) HA :: 5.235 HB :: 4.421 HG21 :: 0.216(S) HG22 :: 0.216(S) HG23 :: 0.216(S) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 108.87(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.27 E 0.24 Q 0.18 M 0.14 K 0.12 I 0.02 C Shift Assignments>> C :: 175.72(D) CA :: 57.60(D) CB :: 30.50(D) CG :: 34.77 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 5.674(S) HA :: 2.894 HB2 :: 1.035(S) HB3 :: 0.112(S) HG2 :: 1.539(S) HG3 :: 1.539(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.44(D) Ave N Shift Values>> N :: 120.68(3.68) 1.G94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 172.79(D) CA :: 45.64(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.360(D) HA2 :: 3.922 HA3 :: 3.516 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 118.37(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 R 0.32 K 0.24 G 0.03 C Shift Assignments>> C :: 176.24(D) CA :: 58.39(D) CB :: 34.20(D) CG :: 26.25 CD :: 29.05 CE :: 42.98 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.934(D) HA :: 4.337 HB2 :: 2.000 HB3 :: 1.477 HG2 :: 1.046 HG3 :: 1.046 HD2 :: 1.221 HD3 :: 1.121 HE2 :: 2.842 HE3 :: 2.694 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.22(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V96 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> V 0.6 C 0.38 HN Overlap>> 1.D19 1.D19 C Shift Assignments>> C :: 172.17(D) CA :: 61.71(D) CB :: 33.41(D) CG1 :: 19.34 CG2 :: 21.87 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.079(D) HA :: 3.832 HB :: 1.083 HG11 :: 0.203 HG12 :: 0.203 HG13 :: 0.203 HG21 :: -0.305(S) HG22 :: -0.305(S) HG23 :: -0.305(S) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.68(D) Ave N Shift Values>> N :: 121.02(4.96) 1.E97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 M 0.37 E 0.14 Q 0.06 K 0.01 HN Overlap>> 1.K209 1.K209 C Shift Assignments>> C :: 174.09(D) CA :: 53.61(D) CB :: 32.25(D) CG :: 35.30 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.385(D) HA :: 4.445 HB2 :: 1.650 HB3 :: 1.533 HG2 :: 1.943 HG3 :: 1.825 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.06(D) Ave N Shift Values>> N :: 120.68(3.68) 1.F98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.32 L 0.21 C 0.13 K 0.08 F 0.07 G 0.06 Y 0.05 D 0.03 C Shift Assignments>> C :: 173.03(D) CA :: 57.33(D) CB :: 43.43(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.689(D) HA :: 4.944 HB2 :: 3.121 HB3 :: 2.591 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.45(D) Ave N Shift Values>> N :: 120.69(4.18) 1.S99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 170.05(D) CA :: 55.21(D) CB :: 64.24(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.137(D) HA :: 4.656 HB2 :: 3.523 HB3 :: 3.523 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.84(D) Ave N Shift Values>> N :: 116.3(3.95) 1.P100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.58 P 0.39 G 0.01 C Shift Assignments>> CA :: 61.18 CB :: 30.78 CG :: 26.25 CD :: 48.84 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.983 HB2 :: 0.711(S) HB3 :: 0.012(S) HG2 :: 1.769 HG3 :: 1.553 HD2 :: 3.096 HD3 :: 2.658 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.P101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.82 P 0.17 C Shift Assignments>> C :: 176.61(D) CA :: 60.92(D) CB :: 34.35(D) CG :: 25.32 CD :: 50.32 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 5.664(S) HB2 :: 3.323 HB3 :: 2.205 HG2 :: 2.318 HG3 :: 1.929 HD2 :: 3.696 HD3 :: 3.501 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.V102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.83 I 0.09 V 0.05 L 0.01 HN Overlap>> 1.F21 1.F21 C Shift Assignments>> C :: 173.31(D) CA :: 60.12(D) CB :: 37.96(D) CG1 :: 23.46 CG2 :: 20.94 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.143(D) HA :: 5.644 HB :: 2.246 HG11 :: 1.034 HG12 :: 1.034 HG13 :: 1.034 HG21 :: 0.719 HG22 :: 0.719 HG23 :: 0.719 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.14(D) Ave N Shift Values>> N :: 121.02(4.96) 1.V103 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> V 0.54 C 0.44 I 0.01 C Shift Assignments>> C :: 175.50(D) CA :: 61.05(D) CB :: 35.04(D) CG1 :: 21.73 CG2 :: 20.14 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.607(D) HA :: 4.654 HB :: 1.249 HG11 :: 0.745 HG12 :: 0.745 HG13 :: 0.745 HG21 :: -0.740(S) HG22 :: -0.740(S) HG23 :: -0.740(S) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.97(D) Ave N Shift Values>> N :: 121.02(4.96) 1.V104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 173.96(D) CA :: 61.32(D) CB :: 33.58(D) CG1 :: 21.07 CG2 :: 19.87 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.264(D) HA :: 4.802 HB :: 1.952 HG11 :: 0.933 HG12 :: 0.933 HG13 :: 0.933 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.46(D) Ave N Shift Values>> N :: 121.02(4.96) 1.E105 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.97 K 0.02 C Shift Assignments>> C :: 174.34(D) CA :: 55.34(D) CB :: 35.66(D) CG :: 39.14 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.307(D) HA :: 5.914(S) HB2 :: 2.213 HB3 :: 2.110 HG2 :: 2.321 HG3 :: 2.321 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.09(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A106 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 P 0.23 C 0.18 K 0.11 R 0.06 H 0.02 M 0.01 Q 0.01 HN Overlap>> 1.E56 1.E56 C Shift Assignments>> C :: 174.43(D) CA :: 51.49(D) CB :: 25.11(S) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.397(D) HA :: 5.113 HB1 :: 0.995 HB2 :: 0.995 HB3 :: 0.995 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.31(D) Ave N Shift Values>> N :: 123.23(3.7) 1.R107 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.33 R 0.32 K 0.27 G 0.06 C Shift Assignments>> C :: 175.86(D) CA :: 54.14(D) CB :: 32.47(D) CG :: 28.46 CD :: 43.14 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 6.331(D) HA :: 5.441 HB2 :: 0.942 HB3 :: 0.804(S) HG2 :: 1.278 HG3 :: 1.278 HD2 :: 3.313(D) HD3 :: 2.945 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.17(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.I108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 G 0.41 I 0.16 C Shift Assignments>> C :: 173.97(D) CA :: 60.92(D) CB :: 44.07(D) CG1 :: 27.77 CG2 :: 19.08 CD1 :: 12.97 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.229(D) HA :: 5.618 HB :: 1.897 HG12 :: 1.725 HG13 :: 0.998 HG21 :: 0.807 HG22 :: 0.807 HG23 :: 0.807 HD11 :: 0.483 HD12 :: 0.483 HD13 :: 0.483 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.51(D) Ave N Shift Values>> N :: 121.6(4.72) 1.K109 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.42 K 0.4 R 0.12 M 0.03 C Shift Assignments>> C :: 173.75(D) CA :: 56.67(D) CB :: 34.73(D) CG :: 24.54 CD :: 29.57 CE :: 41.63 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.566(D) HA :: 4.418 HB2 :: 0.902(S) HB3 :: -0.051(S) HG2 :: 0.994 HG3 :: 0.737 HD2 :: 1.054 HD3 :: 0.965 HE2 :: 2.426 HE3 :: 2.426 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 132.24(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.77 C 0.2 A 0.01 C Shift Assignments>> C :: 173.23(D) CA :: 52.55(D) CB :: 41.36(D) CG :: 26.11 CD1 :: 24.79 CD2 :: 24.39 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.468(D) HA :: 4.615 HB2 :: 0.801 HB3 :: 0.801 HG :: 1.403 HD11 :: 0.559 HD12 :: 0.559 HD13 :: 0.559 HD21 :: 0.024 HD22 :: 0.024 HD23 :: 0.024 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.97(D) Ave N Shift Values>> N :: 121.98(4.07) 1.P111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.52 C 0.46 G 0.01 C Shift Assignments>> C :: 173.47(D) CA :: 61.58(D) CB :: 31.45(D) CG :: 26.53 CD :: 48.84 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.712 HB2 :: 2.232 HB3 :: 1.818 HG2 :: 2.078 HG3 :: 1.687 HD2 :: 3.508 HD3 :: 3.508 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 K 0.34 R 0.23 M 0.02 G 0.01 C Shift Assignments>> C :: 176.29(D) CA :: 55.60(D) CB :: 35.12(D) CG :: 25.17 CD :: 29.71 CE :: 42.10 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.859(D) HA :: 4.485 HB2 :: 1.894 HB3 :: 1.743 HG2 :: 1.542 HG3 :: 1.426 HD2 :: 1.762 HD3 :: 1.762 HE2 :: 3.018 HE3 :: 2.986 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.22(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.61 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 171.42(D) CA :: 44.84(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.764(D) HA2 :: 4.246 HA3 :: 3.566 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.80(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.34 C 0.34 R 0.25 M 0.04 G 0.01 C Shift Assignments>> C :: 176.82(D) CA :: 57.60(D) CB :: 32.12(D) CG :: 23.98 CD :: 28.90 CE :: 42.33 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.435(D) HA :: 3.825 HB2 :: 1.676 HB3 :: 1.541 HG2 :: 1.216 HG3 :: 1.103 HD2 :: 1.435 HD3 :: 1.369 HE2 :: 2.760 HE3 :: 2.424 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.72(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.43 L 0.21 R 0.17 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.03(D) CA :: 44.45(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.581(D) HA2 :: 3.613 HA3 :: 3.427 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.42(D) Ave N Shift Values>> N :: 109.91(4.29) 1.L116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.4 C 0.3 R 0.15 A 0.09 G 0.04 C Shift Assignments>> C :: 175.67(D) CA :: 54.28(D) CB :: 42.58(D) CG :: 26.38 CD1 :: 22.66 CD2 :: 26.91 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.170(D) HA :: 4.650 HB2 :: 1.908 HB3 :: 0.982 HG :: 1.188 HD11 :: 0.546 HD12 :: 0.546 HD13 :: 0.546 HD21 :: 0.458 HD22 :: 0.458 HD23 :: 0.458 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.13(D) Ave N Shift Values>> N :: 121.98(4.07) 1.W117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 M 0.18 H 0.13 R 0.1 P 0.08 K 0.08 W 0.07 Q 0.05 E 0.03 HN Overlap>> 1.Y53 1.Y53 1.E142 1.E142 C Shift Assignments>> C :: 172.75(D) CA :: 52.42(D) CB :: 31.56(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.507(D) HA :: 6.230 HB2 :: 3.226 HB3 :: 2.427 HD1 :: 7.335 HE1 :: 9.700(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 122.82(D) NE1 :: 126.62(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.P118 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Indeterminable PRTL>> C 0.63 P 0.36 C Shift Assignments>> C :: 174.76(D) CA :: 61.98(D) CB :: 34.07(D) CG :: 28.80 CD :: 49.36 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 5.290 HB2 :: 2.686 HB3 :: 1.816 HG2 :: 2.295 HG3 :: 1.831 HD2 :: 4.706(A) HD3 :: 3.510 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.A119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 K 0.17 C 0.16 M 0.05 R 0.03 A 0.02 C Shift Assignments>> C :: 174.69(D) CA :: 52.55(D) CB :: 23.99(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.191(D) HA :: 4.975 HB1 :: 1.113 HB2 :: 1.113 HB3 :: 1.113 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.30(D) Ave N Shift Values>> N :: 123.23(3.7) 1.F120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 L 0.23 K 0.14 C 0.1 R 0.07 N 0.06 F 0.06 Y 0.05 C Shift Assignments>> C :: 173.26(D) CA :: 54.01(D) CB :: 41.80(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.721(D) HA :: 5.953 HB2 :: 3.068 HB3 :: 2.956 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.12(D) Ave N Shift Values>> N :: 120.69(4.18) 1.W121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.15 Q 0.13 R 0.13 W 0.12 E 0.12 C 0.12 K 0.1 M 0.06 I 0.01 HN Overlap>> 1.W219 1.W219 C Shift Assignments>> C :: 171.70(D) CA :: 55.87(D) CB :: 29.97(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.782(D) HA :: 5.246 HB2 :: 3.649 HB3 :: 3.544 HD1 :: 6.820 HE1 :: 10.579(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 127.82(D) NE1 :: 133.54(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.M122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.65 K 0.27 R 0.03 E 0.01 I 0.01 M 0.01 C Shift Assignments>> C :: 175.39(D) CA :: 54.28(D) CB :: 40.21(D) CG :: 32.07 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 9.142(D) HA :: 5.507 HB2 :: 2.235 HB3 :: 1.616 HG2 :: 2.226 HG3 :: 2.035 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 114.67(D) Ave N Shift Values>> N :: 120.1(3.88) 1.L123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.42 C 0.35 L 0.21 C Shift Assignments>> C :: 175.41(D) CA :: 52.42(D) CB :: 47.10(D) CG :: 26.37 CD1 :: 25.32 CD2 :: 24.92 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.072(D) HA :: 4.911 HB2 :: 1.015 HB3 :: 0.588 HG :: 1.284 HD11 :: 1.276 HD12 :: 1.276 HD13 :: 1.276 HD21 :: 0.722 HD22 :: 0.722 HD23 :: 0.722 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.67(D) Ave N Shift Values>> N :: 121.98(4.07) 1.G124 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.20(D) CA :: 45.38(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.625(D) HA2 :: 3.089 HA3 :: 2.334(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.11(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.E218 1.E218 1.I6 1.V233 1.I6 1.V233 C Shift Assignments>> C :: 174.86(D) CA :: 61.18(D) CB :: 63.63(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.609(D) HA :: 4.202 HB2 :: 3.752 HB3 :: 3.706 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.71(D) Ave N Shift Values>> N :: 116.3(3.95) 1.N126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 C 0.27 E 0.06 Y 0.06 M 0.05 D 0.03 F 0.03 K 0.01 C Shift Assignments>> C :: 177.38(D) CA :: 52.68(D) CB :: 36.89(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.969(D) HA :: 4.759 HB2 :: 3.226 HB3 :: 2.773 HD21 :: 7.127 HD22 :: 6.854(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.47(D) ND2 :: 105.75(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 176.12(D) CA :: 65.70(D) CB :: 36.63(D) CG1 :: 29.30 CG2 :: 15.62 CD1 :: 15.22 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.892(D) HA :: 3.625 HB :: 2.469 HG12 :: 1.400 HG13 :: 1.088 HG21 :: 1.135 HG22 :: 1.135 HG23 :: 1.135 HD11 :: 1.082 HD12 :: 1.082 HD13 :: 1.082 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.96(D) Ave N Shift Values>> N :: 121.6(4.72) 1.R128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.34 C 0.31 K 0.17 L 0.13 G 0.02 C Shift Assignments>> C :: 176.29(D) CA :: 57.86(D) CB :: 28.47(D) CG :: 27.18 CD :: 42.67 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.116(D) HA :: 4.129 HB2 :: 1.903 HB3 :: 1.903 HG2 :: 1.810 HG3 :: 1.641 HD2 :: 3.182 HD3 :: 3.116 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.36(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.35 M 0.14 I 0.06 K 0.01 Q 0.01 C Shift Assignments>> C :: 177.90(D) CA :: 58.13(D) CB :: 31.67(D) CG :: 36.58 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.688(D) HA :: 4.400 HB2 :: 2.078 HB3 :: 2.078 HG2 :: 2.194 HG3 :: 2.194 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.60(D) Ave N Shift Values>> N :: 120.68(3.68) 1.V130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 V 0.49 C Shift Assignments>> C :: 177.01(D) CA :: 61.18(D) CB :: 32.93(D) CG1 :: 21.20 CG2 :: 18.28 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.665(D) HA :: 4.524 HB :: 2.225 HG11 :: 0.849 HG12 :: 0.849 HG13 :: 0.849 HG21 :: 0.638 HG22 :: 0.638 HG23 :: 0.638 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 107.74(D) Ave N Shift Values>> N :: 121.02(4.96) 1.G131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.17 R 0.12 C 0.09 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 170.52(D) CA :: 44.71(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.914(D) HA2 :: 4.255 HA3 :: 3.964 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.27(D) Ave N Shift Values>> N :: 109.91(4.29) 1.W132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 C 0.17 K 0.16 R 0.1 H 0.1 W 0.08 Q 0.08 E 0.06 V 0.01 C Shift Assignments>> C :: 176.77(D) CA :: 55.47(D) CB :: 32.36(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.433(D) HA :: 5.056 HB2 :: 3.375 HB3 :: 2.993 HD1 :: 6.897 HE1 :: 11.048(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.83(D) NE1 :: 131.40(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.P133 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Indeterminable PRTL>> C 0.66 P 0.29 G 0.02 C Shift Assignments>> C :: 176.14(D) CA :: 63.31(D) CB :: 31.69(D) CG :: 24.11 CD :: 49.09 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.066(S) HB2 :: 0.827 HB3 :: -0.623(A) HG2 :: 1.486 HG3 :: 0.780 HD2 :: 3.211 HD3 :: 3.165 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 E 0.24 Y 0.17 F 0.09 I 0.06 M 0.05 N 0.03 K 0.02 D 0.01 C Shift Assignments>> C :: 174.67(D) CA :: 57.06(D) CB :: 36.98(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.936(D) HA :: 3.719 HB2 :: 2.497 HB3 :: 2.497 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 125.49(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.14 H 0.14 E 0.13 K 0.13 W 0.13 R 0.11 C 0.11 M 0.04 I 0.02 L 0.01 C Shift Assignments>> C :: 174.54(D) CA :: 56.67(D) CB :: 29.47(D) Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.135(D) HA :: 4.346 HB2 :: 3.152 HB3 :: 2.112 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 113.33(D) Ave N Shift Values>> N :: 119.95(4.79) 1.G136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.43 L 0.21 R 0.17 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 171.61(D) CA :: 44.45(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.355(D) HA2 :: 4.162 HA3 :: 4.017 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.97(D) Ave N Shift Values>> N :: 109.91(4.29) 1.E137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 M 0.22 E 0.06 Q 0.02 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 174.46(D) CA :: 55.47(D) CB :: 34.46(D) CG :: 35.13 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.777(D) HA :: 5.495 HB2 :: 2.513 HB3 :: 2.103 HG2 :: 2.991 HG3 :: 2.481 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.08(D) Ave N Shift Values>> N :: 120.68(3.68) 1.I138 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 174.75(D) CA :: 60.78(D) CB :: 40.42(D) CG1 :: 26.38 CG2 :: 17.22 CD1 :: 11.24 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.968(D) HA :: 4.497 HB :: 1.260 HG12 :: 1.009 HG13 :: -0.083(S) HG21 :: 0.255 HG22 :: 0.255 HG23 :: 0.255 HD11 :: -1.069(A) HD12 :: -1.069(A) HD13 :: -1.069(A) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.00(D) Ave N Shift Values>> N :: 121.6(4.72) 1.D139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.45 D 0.2 C 0.15 Y 0.06 F 0.05 L 0.04 C Shift Assignments>> C :: 175.26(D) CA :: 52.81(D) CB :: 39.00(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 10.074(D) HA :: 5.367 HB2 :: 3.128 HB3 :: 2.798 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 128.09(D) Ave N Shift Values>> N :: 120.73(4.2) 1.I140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 174.48(D) CA :: 65.57(D) CB :: 36.74(D) CG1 :: 27.98 CG2 :: 16.95 CD1 :: 12.70 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.238(D) HA :: 3.647 HB :: 1.196 HG12 :: 1.167 HG13 :: 0.453 HG21 :: 0.700 HG22 :: 0.700 HG23 :: 0.700 HD11 :: -0.100 HD12 :: -0.100 HD13 :: -0.100 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 130.25(D) Ave N Shift Values>> N :: 121.6(4.72) 1.M141 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.26 Q 0.23 M 0.22 K 0.15 E 0.09 R 0.02 C Shift Assignments>> C :: 174.38(D) CA :: 56.40(D) CB :: 33.45(D) CG :: 30.71 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.249(D) HA :: 4.550 HB2 :: 1.858 HB3 :: 1.785 HG2 :: 1.582 HG3 :: 1.079(S) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 114.95(D) Ave N Shift Values>> N :: 120.1(3.88) 1.E142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 M 0.34 E 0.12 Q 0.07 HN Overlap>> 1.K72 1.Y53 1.W117 1.K72 1.Y53 1.W117 C Shift Assignments>> C :: 174.35(D) CA :: 56.40(D) CB :: 33.27(D) CG :: 34.69 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.460(D) HA :: 4.844 HB2 :: 2.194 HB3 :: 1.993 HG2 :: 2.488 HG3 :: 2.369 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.80(D) Ave N Shift Values>> N :: 120.68(3.68) 1.F143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.27 G 0.16 C 0.13 D 0.04 F 0.04 Y 0.02 K 0.02 HN Overlap>> 1.T245 1.T245 C Shift Assignments>> C :: 169.96(D) CA :: 56.00(D) CB :: 44.06(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.856(D) HA :: 4.821 HB2 :: 3.054 HB3 :: 2.456 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.09(D) Ave N Shift Values>> N :: 120.69(4.18) 1.L144 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.57 A 0.16 C 0.16 G 0.07 C Shift Assignments>> C :: 178.87(D) CA :: 52.42(D) CB :: 42.86(D) CG :: 26.51 CD1 :: 23.99 CD2 :: 22.26 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.299(D) HA :: 4.775 HB2 :: 1.257 HB3 :: 0.938 HG :: 0.618 HD11 :: -0.319(S) HD12 :: -0.319(S) HD13 :: -0.319(S) HD21 :: -0.548(S) HD22 :: -0.548(S) HD23 :: -0.548(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.12(D) Ave N Shift Values>> N :: 121.98(4.07) 1.G145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.52 C 0.26 P 0.09 A 0.05 L 0.02 N 0.02 C Shift Assignments>> C :: 174.71(D) CA :: 47.77(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.436(D) HA2 :: 4.217 HA3 :: 3.698 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.91(D) Ave N Shift Values>> N :: 109.91(4.29) 1.H146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.15 R 0.15 W 0.13 C 0.12 E 0.12 Q 0.11 M 0.09 K 0.07 C Shift Assignments>> C :: 174.32(D) CA :: 56.00(D) CB :: 30.54(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.626(D) HA :: 4.741 HB2 :: 3.406 HB3 :: 2.428 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 115.23(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.E147 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.34 E 0.22 M 0.15 Q 0.15 K 0.12 C Shift Assignments>> C :: 173.83(D) CA :: 53.48(D) CB :: 30.10(D) CG :: 35.30 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.481(D) HA :: 4.688 HB2 :: 1.715 HB3 :: 1.237(S) HG2 :: 1.634 HG3 :: 1.348(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.68(D) Ave N Shift Values>> N :: 120.68(3.68) 1.P148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 175.72(D) CA :: 65.17(D) CB :: 33.17(D) CG :: 27.44 CD :: 50.31 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.872 HB2 :: 2.294 HB3 :: 2.150 HG2 :: 1.910 HG3 :: 1.881 HD2 :: 3.670 HD3 :: 3.330 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.R149 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 R 0.33 K 0.24 G 0.04 C Shift Assignments>> C :: 174.60(D) CA :: 56.13(D) CB :: 30.87(D) CG :: 29.58 CD :: 43.01 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.356(D) HA :: 4.635 HB2 :: 2.273 HB3 :: 1.789 HG2 :: 1.698 HG3 :: 1.442 HD2 :: 3.360 HD3 :: 3.059 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 115.23(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.T150 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.75 C 0.24 C Shift Assignments>> C :: 173.48(D) CA :: 62.24(D) CB :: 72.74(D) CG2 :: 22.53 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.669(D) HA :: 5.877 HB :: 3.633 HG21 :: 0.807 HG22 :: 0.807 HG23 :: 0.807 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.09(D) Ave N Shift Values>> N :: 115.7(5.05) 1.I151 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.53 C 0.43 I 0.02 C Shift Assignments>> C :: 173.66(D) CA :: 59.46(D) CB :: 44.47(D) CG1 :: 26.51 CG2 :: 19.74 CD1 :: 15.76 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.818(D) HA :: 4.942 HB :: 1.728 HG12 :: 1.333 HG13 :: 0.989 HG21 :: 0.271 HG22 :: 0.271 HG23 :: 0.271 HD11 :: 0.823 HD12 :: 0.823 HD13 :: 0.823 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.33(D) Ave N Shift Values>> N :: 121.6(4.72) 1.H152 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 C 0.21 Q 0.2 K 0.16 E 0.05 H 0.04 W 0.03 R 0.03 HN Overlap>> 1.H184 1.H184 C Shift Assignments>> C :: 173.72(D) CA :: 54.81(D) CB :: 33.92(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.424(D) HA :: 5.230 HB2 :: 2.821 HB3 :: 2.771 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.16(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G153 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.61 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 173.03(D) CA :: 44.84(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.343(D) HA2 :: 4.674 HA3 :: 2.982 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.20(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T154 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.79 C 0.2 C Shift Assignments>> C :: 173.53(D) CA :: 62.24(D) CB :: 72.34(D) CG2 :: 22.66 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.986(D) HA :: 5.123 HB :: 4.111 HG21 :: 0.507 HG22 :: 0.507 HG23 :: 0.507 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.24(D) Ave N Shift Values>> N :: 115.7(5.05) 1.V155 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 V 0.36 C Shift Assignments>> C :: 172.74(D) CA :: 59.85(D) CB :: 35.42(D) CG1 :: 21.47 CG2 :: 22.93 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.580(D) HA :: 5.385 HB :: 2.108 HG11 :: 0.872 HG12 :: 0.872 HG13 :: 0.872 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.19(D) Ave N Shift Values>> N :: 121.02(4.96) 1.H156 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 M 0.17 E 0.13 N 0.12 K 0.08 Q 0.06 Y 0.04 F 0.01 H 0.01 C Shift Assignments>> C :: 174.73(D) CA :: 53.74(D) CB :: 35.55(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.893(D) HA :: 5.707 HB2 :: 3.003 HB3 :: 2.569 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.08(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G157 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.32 L 0.27 G 0.16 C 0.09 D 0.03 F 0.03 K 0.02 Y 0.02 C Shift Assignments>> C :: 170.34(D) CA :: 43.78(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.797(D) HA2 :: 3.873 HA3 :: 2.874 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.35(D) Ave N Shift Values>> N :: 109.91(4.29) 1.P158 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.24 G 0.03 C Shift Assignments>> C :: 175.16(D) CA :: 63.84(D) CB :: 30.51(D) CG :: 27.85 CD :: 48.60 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.786 HB2 :: 2.061 HB3 :: 1.908 HG2 :: 2.504 HG3 :: 1.962 HD2 :: 3.245 HD3 :: 3.072 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.G159 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 L 0.19 R 0.14 C 0.1 F 0.01 D 0.01 Y 0.01 HN Overlap>> 1.E210 1.E210 C Shift Assignments>> C :: 172.61(D) CA :: 44.58(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.205(D) HA2 :: 3.891 HA3 :: 3.231 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.63(D) Ave N Shift Values>> N :: 109.91(4.29) 1.Y160 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 M 0.19 E 0.1 N 0.1 K 0.09 Q 0.09 Y 0.02 H 0.01 W 0.01 HN Overlap>> 1.V212 1.V212 C Shift Assignments>> C :: 174.19(D) CA :: 53.35(D) CB :: 35.19(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.661(D) HA :: 4.500 HB2 :: 2.984 HB3 :: 2.339 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.77(D) Ave N Shift Values>> N :: 120.79(4.69) 1.S161 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.63 S 0.36 C Shift Assignments>> C :: 177.27(D) CA :: 55.87(D) CB :: 67.69(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.168(D) HA :: 5.406 HB2 :: 3.689 HB3 :: 3.495 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.69(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G162 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.78 C 0.15 L 0.04 C Shift Assignments>> C :: 177.57(D) CA :: 46.70(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 11.453(S) HA2 :: 4.252 HA3 :: 4.039 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.51(D) Ave N Shift Values>> N :: 109.91(4.29) 1.S163 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.05(D) CA :: 60.92(D) CB :: 62.78(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.217 HB2 :: 3.987 HB3 :: 3.923 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.K164 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 C 0.31 R 0.26 M 0.02 G 0.01 HN Overlap>> 1.Q211 1.Q211 C Shift Assignments>> C :: 175.93(D) CA :: 55.34(D) CB :: 31.97(D) CG :: 25.19 CD :: 28.93 CE :: 42.33 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.663(D) HA :: 4.457 HB2 :: 2.283 HB3 :: 1.797 HG2 :: 1.552 HG3 :: 1.424 HD2 :: 1.770 HD3 :: 1.770 HE2 :: 3.105 HE3 :: 3.105 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.13(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G165 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 173.42(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.307(D) HA2 :: 4.169 HA3 :: 2.868 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.27(D) Ave N Shift Values>> N :: 109.91(4.29) 1.I166 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.73 C 0.26 C Shift Assignments>> C :: 176.21(D) CA :: 62.38(D) CB :: 36.73(D) CG1 :: 27.05 CG2 :: 18.68 CD1 :: 13.76 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.121(D) HA :: 4.249 HB :: 1.990 HG12 :: 1.888 HG13 :: 1.153 HG21 :: 1.014 HG22 :: 1.014 HG23 :: 1.014 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.50(D) Ave N Shift Values>> N :: 121.6(4.72) 1.T167 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.48 C 0.43 A 0.08 C Shift Assignments>> C :: 171.21(D) CA :: 59.32(D) CB :: 71.14(D) CG2 :: 18.15 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.970(D) HA :: 5.354 HB :: 3.619 HG21 :: 0.961 HG22 :: 0.961 HG23 :: 0.961 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 125.09(D) Ave N Shift Values>> N :: 115.7(5.05) 1.R168 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.47 R 0.21 K 0.19 G 0.11 C Shift Assignments>> C :: 172.73(D) CA :: 56.13(D) CB :: 33.93(D) CG :: 27.98 CD :: 43.59 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.143(D) HA :: 4.149 HB2 :: 1.173 HB3 :: 0.841(S) HG2 :: 1.893 HG3 :: 1.708 HD2 :: 3.529 HD3 :: 3.510 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 127.14(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.A169 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 C 0.09 M 0.08 L 0.06 C Shift Assignments>> C :: 176.69(D) CA :: 49.89(D) CB :: 21.33(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.756(D) HA :: 5.075 HB1 :: 1.051 HB2 :: 1.051 HB3 :: 1.051 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.89(D) Ave N Shift Values>> N :: 123.23(3.7) 1.Y170 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 Y 0.21 C 0.16 L 0.1 K 0.1 D 0.08 I 0.06 N 0.01 R 0.01 C Shift Assignments>> C :: 173.25(D) CA :: 57.60(D) CB :: 40.49(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.719(D) HA :: 4.456 HB2 :: 1.914 HB3 :: 1.842 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.79(D) Ave N Shift Values>> N :: 120.79(4.69) 1.T171 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.85 C 0.13 C Shift Assignments>> C :: 173.05(D) CA :: 60.12(D) CB :: 71.01(D) CG2 :: 21.33 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.265(D) HA :: 5.225 HB :: 3.482 HG21 :: 1.068 HG22 :: 1.068 HG23 :: 1.068 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 123.40(D) Ave N Shift Values>> N :: 115.7(5.05) 1.L172 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.55 C 0.21 G 0.09 A 0.07 R 0.07 C Shift Assignments>> C :: 174.63(D) CA :: 53.08(D) CB :: 43.01(D) CG :: 26.65 CD1 :: 23.06 CD2 :: 25.98 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.480(D) HA :: 4.126 HB2 :: 1.281 HB3 :: 1.281 HG :: 1.352 HD11 :: 0.764 HD12 :: 0.764 HD13 :: 0.764 HD21 :: -0.179(S) HD22 :: -0.179(S) HD23 :: -0.179(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.41(D) Ave N Shift Values>> N :: 121.98(4.07) 1.P173 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.08(D) CA :: 62.38(D) CB :: 32.23(D) CG :: 27.05 CD :: 50.29 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.461 HB2 :: 2.346 HB3 :: 1.973 HG2 :: 2.075 HG3 :: 1.985 HD2 :: 3.884 HD3 :: 3.441 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E174 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.37 C 0.35 I 0.11 K 0.07 M 0.05 Q 0.02 HN Overlap>> 1.I61 1.I61 C Shift Assignments>> C :: 177.55(D) CA :: 57.99(D) CB :: 29.88(D) CG :: 36.51 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.243(D) HA :: 3.958 HB2 :: 1.966 HB3 :: 1.931 HG2 :: 2.271 HG3 :: 2.230 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.41(D) Ave N Shift Values>> N :: 120.68(3.68) 1.G175 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 174.00(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.570(D) HA2 :: 4.201 HA3 :: 3.670 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.91(D) Ave N Shift Values>> N :: 109.91(4.29) 1.V176 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 V 0.4 A 0.01 C Shift Assignments>> C :: 173.48(D) CA :: 58.66(D) CB :: 32.20(D) CG1 :: 21.20 CG2 :: 19.61 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.861(D) HA :: 4.698 HB :: 2.210 HG11 :: 1.005 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 114.70(D) Ave N Shift Values>> N :: 121.02(4.96) 1.P177 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 176.91(D) CA :: 63.17(D) CB :: 32.48(D) CG :: 27.61 CD :: 50.81 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.444 HB2 :: 2.245 HB3 :: 1.797 HG2 :: 2.115 HG3 :: 1.977 HD2 :: 3.825 HD3 :: 3.697 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.D178 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 N 0.29 C 0.12 L 0.09 F 0.06 Y 0.06 K 0.02 C Shift Assignments>> C :: 177.18(D) CA :: 53.08(D) CB :: 40.08(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.029(D) HA :: 4.176 HB2 :: 3.081 HB3 :: 2.594 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.41(D) Ave N Shift Values>> N :: 120.73(4.2) 1.F179 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 C 0.18 Y 0.16 F 0.14 E 0.02 C Shift Assignments>> C :: 175.37(D) CA :: 61.71(D) CB :: 38.12(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.371(D) HA :: 4.440 HB2 :: 3.161 HB3 :: 2.813 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 112.95(D) Ave N Shift Values>> N :: 120.69(4.18) 1.T180 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.72 C 0.27 C Shift Assignments>> C :: 175.60(D) CA :: 60.52(D) CB :: 70.38(D) CG2 :: 23.33 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.681(D) HA :: 5.586 HB :: 4.337 HG21 :: 1.059 HG22 :: 1.059 HG23 :: 1.059 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.12(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E181 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 E 0.28 M 0.14 I 0.03 C Shift Assignments>> C :: 176.12(D) CA :: 57.06(D) CB :: 32.41(D) CG :: 37.28 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.359(D) HA :: 4.223 HB2 :: 2.080 HB3 :: 1.957 HG2 :: 2.559 HG3 :: 2.120 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.07(D) Ave N Shift Values>> N :: 120.68(3.68) 1.D182 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.16 C 0.11 R 0.07 D 0.06 C Shift Assignments>> C :: 174.25(D) CA :: 51.49(D) CB :: 44.07(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.822(D) HA :: 4.629 HB2 :: 2.503 HB3 :: 2.207 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 115.31(D) Ave N Shift Values>> N :: 120.73(4.2) 1.F183 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 Y 0.19 C 0.16 K 0.14 I 0.09 L 0.07 R 0.03 D 0.02 C Shift Assignments>> C :: 176.14(D) CA :: 59.06(D) CB :: 41.07(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.005(D) HA :: 4.248 HB2 :: 2.674 HB3 :: 2.674 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.20(D) Ave N Shift Values>> N :: 120.69(4.18) 1.H184 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 C 0.17 K 0.15 H 0.11 R 0.11 W 0.08 Q 0.06 E 0.06 V 0.01 HN Overlap>> 1.H152 1.H152 C Shift Assignments>> C :: 171.19(D) CA :: 54.94(D) CB :: 32.17(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.418(D) HA :: 4.764 HB2 :: 3.051 HB3 :: 2.957 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.06(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V185 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 173.76(D) CA :: 61.98(D) CB :: 33.44(D) CG1 :: 22.13 CG2 :: 21.60 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.846(D) HA :: 4.633 HB :: 1.987 HG11 :: 1.010 HG12 :: 1.010 HG13 :: 1.010 HG21 :: 0.963 HG22 :: 0.963 HG23 :: 0.963 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.61(D) Ave N Shift Values>> N :: 121.02(4.96) 1.F186 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.27 L 0.27 C 0.11 K 0.1 D 0.08 F 0.06 Y 0.04 G 0.03 C Shift Assignments>> C :: 174.68(D) CA :: 56.00(D) CB :: 43.13(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.922(D) HA :: 5.233 HB2 :: 3.267 HB3 :: 2.928 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.96(D) Ave N Shift Values>> N :: 120.69(4.18) 1.G187 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.13 L 0.04 C Shift Assignments>> C :: 172.12(D) CA :: 46.57(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.953(D) HA2 :: 5.001 HA3 :: 3.343 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.11(D) Ave N Shift Values>> N :: 109.91(4.29) 1.I188 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 I 0.29 G 0.07 A 0.02 C Shift Assignments>> C :: 175.18(D) CA :: 58.53(D) CB :: 42.61(D) CG1 :: 24.38 CG2 :: 17.08 CD1 :: 14.16 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.246(D) HA :: 5.291 HB :: 1.061 HG12 :: 1.393 HG13 :: 0.730 HG21 :: -0.132 HG22 :: -0.132 HG23 :: -0.132 HD11 :: 0.228 HD12 :: 0.228 HD13 :: 0.228 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 107.99(D) Ave N Shift Values>> N :: 121.6(4.72) 1.V189 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.75 C 0.24 C Shift Assignments>> C :: 173.25(D) CA :: 62.64(D) CB :: 32.10(D) CG1 :: 22.13 CG2 :: 22.80 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.024(D) HA :: 3.886 HB :: 1.981 HG11 :: 0.958 HG12 :: 0.958 HG13 :: 0.958 HG21 :: 0.599 HG22 :: 0.599 HG23 :: 0.599 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.76(D) Ave N Shift Values>> N :: 121.02(4.96) 1.W190 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 C 0.16 M 0.14 R 0.14 W 0.1 Q 0.09 K 0.08 E 0.07 C Shift Assignments>> C :: 173.61(D) CA :: 53.88(D) CB :: 30.90(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.065(D) HA :: 5.342 HB2 :: 3.540 HB3 :: 2.402 HD1 :: 7.527 HE1 :: 10.060(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 130.38(D) NE1 :: 125.64(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Y191 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 Y 0.21 F 0.14 E 0.11 N 0.11 D 0.06 I 0.04 M 0.02 L 0.01 C Shift Assignments>> C :: 173.74(D) CA :: 56.13(D) CB :: 37.98(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.544(D) HA :: 4.843 HB2 :: 3.367 HB3 :: 3.229 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.36(D) Ave N Shift Values>> N :: 120.79(4.69) 1.P192 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> C :: 175.75(D) CA :: 65.57(D) CB :: 31.41(D) CG :: 28.11 CD :: 50.02 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.340 HB2 :: 2.477 HB3 :: 1.934 HG2 :: 2.201 HG3 :: 1.759 HD2 :: 4.068 HD3 :: 3.365 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.D193 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 N 0.17 L 0.17 C 0.11 K 0.07 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> C :: 175.84(D) CA :: 52.15(D) CB :: 41.38(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.155(D) HA :: 4.281 HB2 :: 2.790 HB3 :: 2.339 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 109.74(D) Ave N Shift Values>> N :: 120.73(4.2) 1.K194 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.41 R 0.09 M 0.03 C Shift Assignments>> C :: 172.15(D) CA :: 57.33(D) CB :: 34.75(D) CG :: 24.26 CD :: 29.42 CE :: 41.54 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.880(D) HA :: 5.171 HB2 :: 1.930 HB3 :: 1.930 HG2 :: 1.382 HG3 :: 1.382 HD2 :: 1.572 HD3 :: 1.572 HE2 :: 2.701 HE3 :: 2.701 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.05(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I195 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 174.23(D) CA :: 60.65(D) CB :: 41.50(D) CG1 :: 28.64 CG2 :: 16.82 CD1 :: 14.29 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.931(D) HA :: 5.002 HB :: 1.059 HG12 :: 1.624 HG13 :: 0.814 HG21 :: -0.536(S) HG22 :: -0.536(S) HG23 :: -0.536(S) HD11 :: -0.242 HD12 :: -0.242 HD13 :: -0.242 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.67(D) Ave N Shift Values>> N :: 121.6(4.72) 1.K196 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.5 K 0.24 R 0.22 M 0.01 C Shift Assignments>> C :: 174.84(D) CA :: 55.21(D) CB :: 36.37(D) CG :: 25.58 CD :: 29.97 CE :: 41.29 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.830(D) HA :: 5.472 HB2 :: 2.055 HB3 :: 1.763 HG2 :: 1.524 HG3 :: 1.524 HD2 :: 1.518 HD3 :: 1.377 HE2 :: 2.511 HE3 :: 2.271(S) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.17(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.W197 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 E 0.22 M 0.12 K 0.11 Q 0.09 Y 0.05 V 0.03 I 0.03 W 0.02 F 0.01 H 0.01 C Shift Assignments>> C :: 175.77(D) CA :: 57.99(D) CB :: 35.15(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.825(D) HA :: 5.241 HB2 :: 3.120 HB3 :: 2.397 HD1 :: 7.823 HE1 :: 10.144(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 124.81(D) NE1 :: 128.73(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Y198 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 K 0.19 D 0.14 R 0.13 C 0.1 F 0.08 Y 0.06 N 0.02 C Shift Assignments>> C :: 174.48(D) CA :: 55.60(D) CB :: 42.07(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.033(D) HA :: 5.871 HB2 :: 1.926 HB3 :: 1.807 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 116.45(D) Ave N Shift Values>> N :: 120.79(4.69) 1.V199 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 V 0.37 HN Overlap>> 1.T202 1.I6 1.T202 1.I6 C Shift Assignments>> C :: 176.36(D) CA :: 59.19(D) CB :: 34.06(D) CG1 :: 22.80 CG2 :: 20.01 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.443(D) HA :: 5.284 HB :: 1.807 HG11 :: 1.013 HG12 :: 1.013 HG13 :: 1.013 HG21 :: 0.713 HG22 :: 0.713 HG23 :: 0.713 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.82(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D200 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.19 F 0.18 C 0.18 D 0.17 N 0.11 L 0.08 I 0.03 K 0.01 E 0.01 C Shift Assignments>> C :: 176.07(D) CA :: 55.87(D) CB :: 39.48(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 10.064(D) HA :: 4.305 HB2 :: 3.013 HB3 :: 2.964 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 126.82(D) Ave N Shift Values>> N :: 120.73(4.2) 1.G201 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 173.38(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.071(D) HA2 :: 4.046 HA3 :: 3.448 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.25(D) Ave N Shift Values>> N :: 109.91(4.29) 1.T202 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 HN Overlap>> 1.W46 1.W46 1.I6 1.V199 1.I6 1.V199 C Shift Assignments>> C :: 173.90(D) CA :: 62.51(D) CB :: 70.35(D) CG2 :: 21.47 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.440(D) HA :: 4.461 HB :: 4.252 HG21 :: 1.333 HG22 :: 1.333 HG23 :: 1.333 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.82(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F203 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.27 C 0.19 I 0.12 D 0.04 L 0.04 K 0.01 E 0.01 N 0.01 HN Overlap>> 1.D77 1.D77 C Shift Assignments>> C :: 177.36(D) CA :: 58.26(D) CB :: 39.56(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.709(D) HA :: 5.522 HB2 :: 3.382 HB3 :: 3.075 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 127.08(D) Ave N Shift Values>> N :: 120.69(4.18) 1.Y204 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 L 0.19 D 0.13 F 0.12 C 0.11 Y 0.09 R 0.08 N 0.01 I 0.01 C Shift Assignments>> C :: 173.07(D) CA :: 56.27(D) CB :: 41.63(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.403(D) HA :: 5.232 HB2 :: 3.540 HB3 :: 2.499 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 116.88(D) Ave N Shift Values>> N :: 120.79(4.69) 1.H205 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 M 0.23 Q 0.18 K 0.14 H 0.04 E 0.03 R 0.03 W 0.03 N 0.01 C Shift Assignments>> C :: 173.56(D) CA :: 53.61(D) CB :: 33.85(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.305(D) HA :: 5.326 HB2 :: 2.606 HB3 :: 2.252 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.51(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.E206 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.6 M 0.2 E 0.17 C Shift Assignments>> C :: 173.50(D) CA :: 55.74(D) CB :: 33.44(D) CG :: 36.60 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> HA :: 5.745(S) HB2 :: 2.227 HB3 :: 2.008 HG2 :: 2.128 HG3 :: 1.994 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) 1.V207 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 V 0.46 C Shift Assignments>> C :: 174.46(D) CA :: 60.92(D) CB :: 35.78(D) CG1 :: 21.60 CG2 :: 22.40 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.940(D) HA :: 4.936 HB :: 1.940 HG11 :: 1.115 HG12 :: 1.115 HG13 :: 1.115 HG21 :: 0.902 HG22 :: 0.902 HG23 :: 0.902 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.24(D) Ave N Shift Values>> N :: 121.02(4.96) 1.T208 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.65 C 0.33 A 0.01 C Shift Assignments>> C :: 173.41(D) CA :: 58.92(D) CB :: 71.94(D) CG2 :: 21.87 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.021(D) HA :: 4.891 HB :: 4.645 HG21 :: 1.179 HG22 :: 1.179 HG23 :: 1.179 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.46(D) Ave N Shift Values>> N :: 115.7(5.05) 1.K209 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.45 K 0.33 R 0.13 M 0.06 G 0.01 HN Overlap>> 1.E97 1.E97 C Shift Assignments>> C :: 177.07(D) CA :: 59.32(D) CB :: 33.54(D) CG :: 24.11 CD :: 30.48 CE :: 42.19 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.369(D) HA :: 3.046 HB2 :: 1.190 HB3 :: -0.242(S) HG2 :: 0.983 HG3 :: 0.719 HD2 :: 1.370 HD3 :: 1.186 HE2 :: 2.988 HE3 :: 2.955 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.17(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E210 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 E 0.3 I 0.26 K 0.05 Q 0.01 M 0.01 HN Overlap>> 1.G159 1.G159 C Shift Assignments>> C :: 179.05(D) CA :: 59.72(D) CB :: 29.17(D) CG :: 36.53 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.274(D) HA :: 3.975 HB2 :: 1.946 HB3 :: 1.882 HG2 :: 2.266 HG3 :: 2.232 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.69(D) Ave N Shift Values>> N :: 120.68(3.68) 1.Q211 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 K 0.25 Q 0.24 R 0.09 E 0.08 M 0.03 I 0.01 HN Overlap>> 1.K164 1.K164 C Shift Assignments>> C :: 178.41(D) CA :: 58.53(D) CB :: 28.39(D) CG :: 33.53 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.740(D) HA :: 4.024 HB2 :: 2.309 HB3 :: 2.241 HG2 :: 2.442 HG3 :: 2.340 HE21 :: 7.037(D) HE22 :: 5.822(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.16(D) NE2 :: 112.07(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V212 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.95 C 0.04 HN Overlap>> 1.Y160 1.Y160 C Shift Assignments>> C :: 178.43(D) CA :: 66.89(D) CB :: 32.77(D) CG1 :: 23.31 CG2 :: 20.94 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.607(D) HA :: 3.647 HB :: 2.280 HG11 :: 1.058 HG12 :: 1.058 HG13 :: 1.058 HG21 :: 0.831 HG22 :: 0.831 HG23 :: 0.831 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.81(D) Ave N Shift Values>> N :: 121.02(4.96) 1.E213 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 I 0.32 E 0.27 K 0.03 C Shift Assignments>> C :: 181.88(A) CA :: 59.19(D) CB :: 28.88(D) CG :: 37.33 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.687(D) HA :: 4.588 HB2 :: 2.033 HB3 :: 1.962 HG2 :: 2.669 HG3 :: 2.476 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.99(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A214 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.51 A 0.42 I 0.02 C 0.02 C Shift Assignments>> C :: 179.71(D) CA :: 54.67(D) CB :: 17.88(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.149(D) HA :: 4.165 HB1 :: 1.511 HB2 :: 1.511 HB3 :: 1.511 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.18(D) Ave N Shift Values>> N :: 123.23(3.7) 1.M215 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 M 0.32 E 0.16 Q 0.12 K 0.02 C Shift Assignments>> C :: 175.14(D) CA :: 56.67(D) CB :: 34.51(D) CG :: 32.36 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.275(D) HA :: 4.132 HB2 :: 2.154 HB3 :: 2.050 HG2 :: 2.891 HG3 :: 2.576 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.08(D) Ave N Shift Values>> N :: 120.1(3.88) 1.G216 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.37 L 0.23 R 0.21 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.78(D) CA :: 44.31(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.668(D) HA2 :: 3.939 HA3 :: 3.587 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.08(D) Ave N Shift Values>> N :: 109.91(4.29) 1.Y217 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 L 0.22 K 0.15 C 0.1 F 0.07 R 0.07 Y 0.05 N 0.05 C Shift Assignments>> C :: 174.20(D) CA :: 54.41(D) CB :: 41.70(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.152(D) HA :: 5.370 HB2 :: 3.775 HB3 :: 2.548 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.18(D) Ave N Shift Values>> N :: 120.79(4.69) 1.E218 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 E 0.28 M 0.26 Q 0.03 K 0.01 HN Overlap>> 1.S125 1.I6 1.V233 1.S125 1.I6 1.V233 C Shift Assignments>> C :: 176.61(D) CA :: 55.34(D) CB :: 31.93(D) CG :: 36.08 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.524(D) HA :: 4.666 HB2 :: 2.000 HB3 :: 2.000 HG2 :: 2.349 HG3 :: 2.144 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.72(D) Ave N Shift Values>> N :: 120.68(3.68) 1.W219 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.14 W 0.14 R 0.13 E 0.12 H 0.1 M 0.1 K 0.1 Q 0.07 V 0.04 I 0.02 HN Overlap>> 1.W121 1.W121 C Shift Assignments>> C :: 176.03(D) CA :: 57.99(D) CB :: 31.30(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.742(D) HA :: 4.654 HB2 :: 3.610 HB3 :: 3.213 HD1 :: 7.445 HE1 :: 10.693(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 127.78(D) NE1 :: 130.38(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.V220 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.82 V 0.13 I 0.04 C Shift Assignments>> C :: 174.38(D) CA :: 60.12(D) CB :: 31.04(D) CG1 :: 20.80 CG2 :: 16.95 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 5.205(S) HA :: 4.734 HB :: 2.230 HG11 :: 0.675 HG12 :: 0.675 HG13 :: 0.675 HG21 :: -0.202(S) HG22 :: -0.202(S) HG23 :: -0.202(S) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 115.08(D) Ave N Shift Values>> N :: 121.02(4.96) 1.F221 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.25 Y 0.23 F 0.15 E 0.15 I 0.09 N 0.03 M 0.02 D 0.02 C Shift Assignments>> C :: 173.31(D) CA :: 57.46(D) CB :: 37.75(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 4.819(A) HA :: 4.749 HB2 :: 3.122 HB3 :: 1.881 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.08(D) Ave N Shift Values>> N :: 120.69(4.18) 1.D222 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.27 C 0.13 L 0.06 Y 0.06 F 0.06 C Shift Assignments>> C :: 174.41(D) CA :: 52.68(D) CB :: 39.62(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.540(D) HA :: 4.981 HB2 :: 3.084 HB3 :: 2.958 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.29(D) Ave N Shift Values>> N :: 120.73(4.2) 1.K223 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.41 C 0.36 R 0.17 G 0.02 M 0.02 C Shift Assignments>> C :: 172.03(D) CA :: 54.81(D) CB :: 33.98(D) CG :: 24.64 CD :: 29.05 CE :: 42.61 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.309(D) HA :: 4.806 HB2 :: 2.232 HB3 :: 1.710 HG2 :: 1.709(D) HG3 :: 1.452 HD2 :: 1.833(D) HD3 :: 1.607 HE2 :: 3.097 HE3 :: 2.901 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.07(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P224 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 178.08(D) CA :: 62.91(D) CB :: 31.75(D) CG :: 28.23 CD :: 50.69 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 5.226 HB2 :: 1.992 HB3 :: 1.761 HG2 :: 2.020 HG3 :: 1.820 HD2 :: 3.723 HD3 :: 3.585 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.F225 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.29 L 0.23 R 0.22 C 0.15 F 0.03 Y 0.02 D 0.02 K 0.01 C Shift Assignments>> C :: 174.48(D) CA :: 56.80(D) CB :: 44.52(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.529(D) HA :: 5.302 HB2 :: 3.355 HB3 :: 2.709 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.94(D) Ave N Shift Values>> N :: 120.69(4.18) 1.Y226 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 N 0.16 C 0.14 F 0.12 Y 0.12 L 0.11 K 0.03 I 0.01 C Shift Assignments>> C :: 173.52(D) CA :: 54.81(D) CB :: 39.96(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.599(D) HA :: 5.195 HB2 :: 3.324 HB3 :: 2.672 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 115.42(D) Ave N Shift Values>> N :: 120.79(4.69) 1.I227 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 174.36(D) CA :: 62.38(D) CB :: 41.14(D) CG1 :: 29.55 CG2 :: 18.28 CD1 :: 14.96 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.968(D) HA :: 4.498 HB :: 1.796 HG12 :: 1.761 HG13 :: 0.990 HG21 :: 1.315 HG22 :: 1.315 HG23 :: 1.315 HD11 :: 0.839 HD12 :: 0.839 HD13 :: 0.839 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.73(D) Ave N Shift Values>> N :: 121.6(4.72) 1.I228 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.57 I 0.42 C Shift Assignments>> C :: 174.51(D) CA :: 61.18(D) CB :: 40.34(D) CG1 :: 29.30 CG2 :: 20.54 CD1 :: 15.09 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.182(D) HA :: 5.145 HB :: -0.446(S) HG12 :: 1.043 HG13 :: 0.293 HG21 :: 0.423 HG22 :: 0.423 HG23 :: 0.423 HD11 :: -0.530(S) HD12 :: -0.530(S) HD13 :: -0.530(S) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.69(D) Ave N Shift Values>> N :: 121.6(4.72) 1.L229 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.72 G 0.16 L 0.1 HN Overlap>> 1.F33 1.R89 1.F33 1.R89 C Shift Assignments>> C :: 175.84(D) CA :: 53.61(D) CB :: 47.90(D) CG :: 27.05 CD1 :: 25.19 CD2 :: 26.38 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.683(D) HA :: 5.345 HB2 :: 1.469 HB3 :: 1.149 HG :: 1.794 HD11 :: 0.790 HD12 :: 0.790 HD13 :: 0.790 HD21 :: 0.640 HD22 :: 0.640 HD23 :: 0.640 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.21(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N230 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 D 0.19 R 0.15 K 0.13 C 0.1 F 0.05 Y 0.03 N 0.03 G 0.01 C Shift Assignments>> C :: 170.42(D) CA :: 54.14(D) CB :: 42.51(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.476(D) HA :: 5.062 HB2 :: 2.469 HB3 :: 2.324 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.75(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L231 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 C 0.27 R 0.21 G 0.17 K 0.01 C Shift Assignments>> C :: 174.18(D) CA :: 54.54(D) CB :: 43.78(D) CG :: 27.47 CD1 :: 27.58 CD2 :: 24.92 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 6.687(D) HA :: 4.646 HB2 :: 1.913 HB3 :: 1.381 HG :: 1.496 HD11 :: 0.870 HD12 :: 0.870 HD13 :: 0.870 HD21 :: 0.859 HD22 :: 0.859 HD23 :: 0.859 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.01(D) Ave N Shift Values>> N :: 121.98(4.07) 1.A232 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.82 M 0.13 C 0.02 C Shift Assignments>> C :: 175.49(D) CA :: 51.62(D) CB :: 19.57(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.776(D) HA :: 4.221 HB1 :: 1.234 HB2 :: 1.234 HB3 :: 1.234 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.49(D) Ave N Shift Values>> N :: 123.23(3.7) 1.V233 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.66 C 0.32 HN Overlap>> 1.E218 1.S125 1.I6 1.E218 1.S125 1.I6 C Shift Assignments>> C :: 174.50(D) CA :: 61.71(D) CB :: 33.58(D) CG1 :: 20.28 CG2 :: 21.87 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.546(D) HA :: 4.475 HB :: 1.694 HG11 :: 0.797 HG12 :: 0.797 HG13 :: 0.797 HG21 :: 0.192 HG22 :: 0.192 HG23 :: 0.192 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.71(D) Ave N Shift Values>> N :: 121.02(4.96) 1.G234 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.36 L 0.27 G 0.1 C 0.08 D 0.04 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 169.39(D) CA :: 43.52(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.179(D) HA2 :: 4.420 HA3 :: 3.970 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.84(D) Ave N Shift Values>> N :: 109.91(4.29) 1.G235 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.35 L 0.28 K 0.08 C 0.07 D 0.06 F 0.05 G 0.03 Y 0.03 I 0.01 C Shift Assignments>> C :: 176.13(D) CA :: 42.99(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.624(D) HA2 :: 4.576 HA3 :: 3.628 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 98.56(D) Ave N Shift Values>> N :: 109.91(4.29) 1.Y236 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 I 0.22 Y 0.19 E 0.15 F 0.12 M 0.01 V 0.01 K 0.01 C Shift Assignments>> C :: 177.47(D) CA :: 59.72(D) CB :: 37.19(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.764(D) HA :: 4.289 HB2 :: 3.059 HB3 :: 2.809 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.02(D) Ave N Shift Values>> N :: 120.79(4.69) 1.W237 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.21 C 0.14 L 0.14 K 0.13 I 0.11 Q 0.08 W 0.06 H 0.05 E 0.03 HN Overlap>> 1.N48 1.N48 C Shift Assignments>> C :: 173.52(D) CA :: 58.13(D) CB :: 26.32(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.884(D) HA :: 4.641 HB2 :: 2.407 HB3 :: 2.328 HD1 :: 6.910 HE1 :: 9.618(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 117.29(D) NE1 :: 128.02(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.P238 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.88 C 0.1 C Shift Assignments>> C :: 178.62(D) CA :: 64.90(D) CB :: 31.42(D) CG :: 26.87 CD :: 49.22 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.788 HB2 :: 1.577 HB3 :: 1.480 HG2 :: 1.809(D) HG3 :: 1.495 HD2 :: 2.824 HD3 :: 1.901(S) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.G239 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.3 L 0.26 G 0.2 C 0.09 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 170.83(D) CA :: 43.91(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.069(D) HA2 :: 3.938 HA3 :: 3.694 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.80(D) Ave N Shift Values>> N :: 109.91(4.29) 1.N240 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.6 C 0.2 D 0.09 Y 0.03 F 0.02 L 0.01 C Shift Assignments>> C :: 174.22(D) CA :: 51.22(D) CB :: 37.98(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.736(D) HA :: 5.025 HB2 :: 2.800 HB3 :: 2.585 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.28(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P241 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 :: 175.02(D) CA :: 63.04(D) CB :: 32.35(D) CG :: 27.31 CD :: 49.87 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.363 HB2 :: 2.333 HB3 :: 2.080 HG2 :: 1.805 HG3 :: 1.557 HD2 :: 3.523 HD3 :: 3.435 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.D242 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 D 0.24 R 0.12 C 0.12 K 0.07 N 0.05 G 0.04 F 0.03 Y 0.02 HN Overlap>> 1.E20 1.E20 C Shift Assignments>> C :: 177.33(D) CA :: 52.42(D) CB :: 42.63(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.076(D) HA :: 4.853 HB2 :: 3.169 HB3 :: 2.590 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.77(D) Ave N Shift Values>> N :: 120.73(4.2) 1.A243 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.44 C 0.03 I 0.01 C Shift Assignments>> C :: 178.62(D) CA :: 54.54(D) CB :: 18.68(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.139 HA :: 4.277 HB1 :: 1.487 HB2 :: 1.487 HB3 :: 1.487 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.69 Ave N Shift Values>> N :: 123.23(3.7) 1.T244 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 :: 175.66(D) CA :: 62.24(D) CB :: 69.82(D) CG2 :: 21.60 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.756(D) HA :: 4.315 HB :: 4.352 HG21 :: 1.219 HG22 :: 1.219 HG23 :: 1.219 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 108.29(D) Ave N Shift Values>> N :: 115.7(5.05) 1.T245 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.95 C 0.04 HN Overlap>> 1.F143 1.F143 C Shift Assignments>> C :: 171.74(D) CA :: 63.31(D) CB :: 69.42(D) CG2 :: 22.00 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.774(D) HA :: 4.121 HB :: 4.238 HG21 :: 0.698 HG22 :: 0.698 HG23 :: 0.698 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 124.14(D) Ave N Shift Values>> N :: 115.7(5.05) 1.P246 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 174.55(D) CA :: 62.51(D) CB :: 31.16(D) CG :: 27.37 CD :: 51.62 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.559 HB2 :: 2.198 HB3 :: 1.966 HG2 :: 2.133 HG3 :: 1.911 HD2 :: 4.352 HD3 :: 3.636 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.F247 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.21 K 0.21 R 0.13 D 0.12 C 0.1 F 0.1 Y 0.07 N 0.01 C Shift Assignments>> C :: 174.67(D) CA :: 56.13(D) CB :: 42.03(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.750(D) HA :: 4.620 HB2 :: 3.195 HB3 :: 2.759 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.32(D) Ave N Shift Values>> N :: 120.69(4.18) 1.P248 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.73 P 0.26 C Shift Assignments>> C :: 174.89(D) CA :: 62.91(D) CB :: 35.28(D) CG :: 25.24 CD :: 50.68 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 5.222 HB2 :: 2.493 HB3 :: 1.928 HG2 :: 2.025 HG3 :: 1.942 HD2 :: 3.660 HD3 :: 3.660 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.A249 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.41 C 0.23 A 0.13 K 0.06 M 0.06 P 0.04 R 0.01 C Shift Assignments>> C :: 175.88(D) CA :: 50.56(D) CB :: 23.46(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.046(D) HA :: 4.792 HB1 :: 1.297 HB2 :: 1.297 HB3 :: 1.297 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.41(D) Ave N Shift Values>> N :: 123.23(3.7) 1.K250 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 K 0.36 R 0.22 M 0.02 C Shift Assignments>> C :: 174.34(D) CA :: 55.74(D) CB :: 34.85(D) CG :: 25.17 CD :: 29.68 CE :: 42.00 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.442(D) HA :: 5.035 HB2 :: 1.532 HB3 :: 1.327 HG2 :: 1.239 HG3 :: 1.239 HD2 :: 1.593 HD3 :: 1.552 HE2 :: 2.994 HE3 :: 2.911 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.50(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M251 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 M 0.3 E 0.22 Q 0.03 C Shift Assignments>> C :: 172.81(D) CA :: 55.21(D) CB :: 35.78(D) CG :: 32.50 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 9.117(D) HA :: 4.668 HB2 :: 2.176 HB3 :: 1.584 HG2 :: 2.175 HG3 :: 2.073 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 125.48(D) Ave N Shift Values>> N :: 120.1(3.88) 1.V252 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.61 C 0.37 C Shift Assignments>> C :: 174.55(D) CA :: 61.18(D) CB :: 33.43(D) CG1 :: 22.40 CG2 :: 20.27 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.329(D) HA :: 4.907(D) HB :: 1.807(D) HG11 :: 1.059 HG12 :: 1.059 HG13 :: 1.059 HG21 :: 0.726 HG22 :: 0.726 HG23 :: 0.726 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.15(D) Ave N Shift Values>> N :: 121.02(4.96) 1.V253 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 175.12(D) CA :: 60.52(D) CB :: 33.02(D) CG1 :: 22.00 CG2 :: 20.27 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.947(D) HA :: 4.666 HB :: 1.893 HG11 :: 0.770 HG12 :: 0.770 HG13 :: 0.770 HG21 :: 0.633 HG22 :: 0.633 HG23 :: 0.633 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 128.26(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D254 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 R 0.19 K 0.16 D 0.12 C 0.1 F 0.06 Y 0.05 N 0.01 G 0.01 C Shift Assignments>> C :: 177.79(D) CA :: 55.47(D) CB :: 42.55(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.374(D) HA :: 4.859 HB2 :: 2.275 HB3 :: 2.211 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.68(D) Ave N Shift Values>> N :: 120.73(4.2) 1.Y255 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.2 Y 0.2 C 0.17 D 0.16 L 0.1 N 0.07 K 0.03 I 0.03 C Shift Assignments>> C :: 173.88(D) CA :: 56.27(D) CB :: 39.85(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.225(D) HA :: 5.463 HB2 :: 3.465 HB3 :: 2.790 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 112.00(D) Ave N Shift Values>> N :: 120.79(4.69) 1.V256 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 174.50(D) CA :: 62.64(D) CB :: 35.02(D) CG1 :: 22.40 CG2 :: 21.60 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.374(D) HA :: 5.080 HB :: 2.271 HG11 :: 1.462 HG12 :: 1.462 HG13 :: 1.462 HG21 :: 1.335 HG22 :: 1.335 HG23 :: 1.335 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.39(D) Ave N Shift Values>> N :: 121.02(4.96) 1.R257 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.71 G 0.24 K 0.02 C Shift Assignments>> C :: 173.17(D) CA :: 55.87(D) CB :: 37.17(S) CG :: 27.41 CD :: 43.80 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.935(D) HA :: 4.681 HB2 :: 1.621 HB3 :: 1.560 HG2 :: 1.509 HG3 :: 1.372 HD2 :: 2.806 HD3 :: 2.345(S) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 126.20(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V258 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.56 C 0.42 C Shift Assignments>> C :: 174.51(D) CA :: 61.05(D) CB :: 34.89(D) CG1 :: 22.00 CG2 :: 20.54 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.709(D) HA :: 5.474 HB :: 1.793 HG11 :: 0.634 HG12 :: 0.634 HG13 :: 0.634 HG21 :: 0.515 HG22 :: 0.515 HG23 :: 0.515 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.12(D) Ave N Shift Values>> N :: 121.02(4.96) 1.Y259 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.27 C 0.11 K 0.1 D 0.08 F 0.06 Y 0.04 G 0.03 C Shift Assignments>> C :: 175.43(D) CA :: 55.87(D) CB :: 43.14(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.403(D) HA :: 5.315 HB2 :: 2.982 HB3 :: 2.677 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 126.03(D) Ave N Shift Values>> N :: 120.79(4.69) 1.S260 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.92 T 0.07 C Shift Assignments>> C :: 174.62(D) CA :: 57.33(D) CB :: 66.10(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.893(D) HA :: 5.462 HB2 :: 4.158 HB3 :: 3.893 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.95(D) Ave N Shift Values>> N :: 116.3(3.95) 1.F261 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.26 C 0.18 I 0.11 L 0.05 D 0.04 K 0.03 C Shift Assignments>> C :: 174.56(D) CA :: 58.39(D) CB :: 39.86(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.345(D) HA :: 4.019 HB2 :: 2.736 HB3 :: 2.696 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 125.45(D) Ave N Shift Values>> N :: 120.69(4.18) 1.V262 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.75 C 0.24 C Shift Assignments>> C :: 174.07(D) CA :: 62.51(D) CB :: 33.04(D) CG1 :: 21.33 CG2 :: 21.07 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.799(D) HA :: 3.935 HB :: 1.666 HG11 :: 0.801 HG12 :: 0.801 HG13 :: 0.801 HG21 :: 0.768 HG22 :: 0.768 HG23 :: 0.768 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.93(D) Ave N Shift Values>> N :: 121.02(4.96) 1.S263 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.84(D) CA :: 58.13(D) CB :: 64.33(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.337(D) HA :: 4.141 HB2 :: 3.757 HB3 :: 3.660 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.33(D) Ave N Shift Values>> N :: 116.3(3.95) 1.G264 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.11 L 0.06 C Shift Assignments>> C :: 178.47(D) CA :: 46.17(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.662(D) HA2 :: 3.834 HA3 :: 3.770 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.16(D) Ave N Shift Values>> N :: 109.91(4.29) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 2 #Clerical: 214 #Suspicious: 40 #Anomalous: 8 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 263 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 263 #Suspicious: 1 C Shift Results: #Consistent: 291 #Duplicate: 749 #Unknown: 0 #Suspicious: 3 #Anomalous: 1 H Shift Results: #Consistent:1325 #Duplicate: 267 #Unknown: 0 #Suspicious: 73 #Anomalous: 9 N Shift Results: #Consistent: 6 #Duplicate: 254 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P3 C = 176.53(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.1987e-01 1.P3 CA = 62.38(D), Expected = 63.30, Std = 1.6400, ChiSquare = 5.7481e-01 1.P3 CB = 31.03(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.1251e-01 1.E4 C = 175.53(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.0701e-01 1.E4 CA = 58.13(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.4579e-01 1.E4 CB = 30.55(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.9419e-01 1.E4 H = 8.512(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.7797e-01 1.E4 N = 125.83(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.6168e-01 1.V5 C = 175.55(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.4502e-01 1.V5 CA = 59.99(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.1274e-01 1.V5 CB = 35.13(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.9594e-01 1.V5 H = 7.490(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.5984e-01 1.V5 N = 116.15(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.2617e-01 1.I6 C = 173.63(D), Expected = 175.82, Std = 1.9500, ChiSquare = 2.6140e-01 1.I6 CA = 59.19(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.8797e-01 1.I6 CB = 42.74(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.6544e-02 1.I6 H = 8.549(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.8398e-01 1.I6 N = 118.79(D), Expected = 121.60, Std = 4.7200, ChiSquare = 5.5162e-01 1.E7 C = 175.93(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.3555e-01 1.E7 CA = 54.67(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.0922e-01 1.E7 CB = 31.32(D), Expected = 30.07, Std = 1.8400, ChiSquare = 4.9692e-01 1.E7 H = 8.050(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.3449e-01 1.E7 N = 121.64(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.9419e-01 1.I8 C = 175.61(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.1424e-01 1.I8 CA = 61.45(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.5984e-01 1.I8 CB = 40.58(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.3860e-01 1.I8 H = 8.589(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.4309e-01 1.I8 N = 122.69(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.1737e-01 1.D9 C = 175.63(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.5945e-01 1.D9 CA = 55.34(D), Expected = 54.52, Std = 2.1000, ChiSquare = 6.9618e-01 1.D9 CB = 42.25(D), Expected = 40.70, Std = 1.6700, ChiSquare = 3.5333e-01 1.D9 H = 9.543(D), Expected = 8.33, Std = 0.5700, ChiSquare = 3.3331e-02 1.D9 N = 128.22(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.4532e-02 1.G10 C = 173.80(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.0154e-01 1.G10 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G10 H = 8.683(D), Expected = 8.34, Std = 0.7400, ChiSquare = 6.4300e-01 1.G10 N = 103.37(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.2739e-01 1.K11 C = 173.46(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.4335e-01 1.K11 CA = 54.01(D), Expected = 56.84, Std = 2.2500, ChiSquare = 2.0847e-01 1.K11 CB = 35.94(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.8076e-02 1.K11 H = 7.652(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.7481e-01 1.K11 N = 119.60(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.0427e-01 1.Q12 C = 174.78(D), Expected = 176.39, Std = 1.9600, ChiSquare = 4.1140e-01 1.Q12 CA = 55.21(D), Expected = 56.62, Std = 2.1900, ChiSquare = 5.1968e-01 1.Q12 CB = 30.90(D), Expected = 29.10, Std = 1.9700, ChiSquare = 3.6087e-01 1.Q12 H = 8.064(D), Expected = 8.22, Std = 0.6200, ChiSquare = 8.0134e-01 1.Q12 HE21 = 7.270(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.2790e-01 1.Q12 HE22 = 6.495(D), Expected = 7.07, Std = 0.4900, ChiSquare = 2.4061e-01 1.Q12 N = 117.92(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.1795e-01 1.Q12 NE2 = 110.20(D), Expected = 111.81, Std = 2.2000, ChiSquare = 4.6428e-01 1.W13 C = 174.68(D), Expected = 176.10, Std = 1.8900, ChiSquare = 4.5246e-01 1.W13 CA = 55.47(D), Expected = 57.71, Std = 2.6500, ChiSquare = 3.9795e-01 1.W13 CB = 31.45(D), Expected = 30.16, Std = 2.1900, ChiSquare = 5.5583e-01 1.W13 H = 8.728(D), Expected = 8.35, Std = 0.8400, ChiSquare = 6.5271e-01 1.W13 HE1 = 9.816(D), Expected = 10.13, Std = 0.5300, ChiSquare = 5.5355e-01 1.W13 N = 121.58(D), Expected = 121.87, Std = 4.5800, ChiSquare = 9.4951e-01 1.W13 NE1 = 130.84(D), Expected = 129.48, Std = 2.5600, ChiSquare = 5.9525e-01 1.R14 C = 175.98(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.1335e-01 1.R14 CA = 53.88(D), Expected = 56.95, Std = 2.4100, ChiSquare = 2.0271e-01 1.R14 CB = 33.80(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.6061e-02 1.R14 H = 9.557(D), Expected = 8.24, Std = 0.6000, ChiSquare = 2.8164e-02 1.R14 HA = 5.752(S), Expected = 4.27, Std = 0.4400, ChiSquare = 7.5666e-04 1.R14 N = 121.61(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.9763e-01 1.L15 C = 176.52(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.2952e-01 1.L15 CA = 56.93(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.6246e-01 1.L15 CB = 42.96(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.5109e-01 1.L15 H = 8.992(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.3495e-01 1.L15 N = 129.23(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.4859e-02 1.I16 C = 175.53(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.8178e-01 1.I16 CA = 61.18(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8275e-01 1.I16 CB = 41.23(D), Expected = 38.58, Std = 2.0900, ChiSquare = 2.0482e-01 1.I16 H = 8.862(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.9650e-01 1.I16 N = 120.70(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.4878e-01 1.W17 C = 172.79(D), Expected = 176.10, Std = 1.8900, ChiSquare = 7.9890e-02 1.W17 CA = 58.92(D), Expected = 57.71, Std = 2.6500, ChiSquare = 6.4796e-01 1.W17 CB = 31.27(D), Expected = 30.16, Std = 2.1900, ChiSquare = 6.1226e-01 1.W17 H = 7.817(D), Expected = 8.35, Std = 0.8400, ChiSquare = 5.2574e-01 1.W17 HE1 = 6.062(A), Expected = 10.13, Std = 0.5300, ChiSquare = 1.6481e-14 1.W17 N = 122.46(D), Expected = 121.87, Std = 4.5800, ChiSquare = 8.9750e-01 1.W17 NE1 = 125.15(D), Expected = 129.48, Std = 2.5600, ChiSquare = 9.0759e-02 1.W17 SRO Rule Break>> HE1 > HD1 : 0.993006993006993 1.H18 C = 170.11(D), Expected = 175.19, Std = 2.1400, ChiSquare = 1.7605e-02 1.H18 CA = 53.74(D), Expected = 56.37, Std = 2.4000, ChiSquare = 2.7315e-01 1.H18 CB = 32.36(D), Expected = 29.95, Std = 2.1500, ChiSquare = 2.6232e-01 1.H18 H = 7.017(D), Expected = 8.25, Std = 0.7400, ChiSquare = 9.5670e-02 1.H18 N = 119.54(D), Expected = 119.44, Std = 4.5200, ChiSquare = 9.8235e-01 1.D19 C = 175.18(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.8711e-01 1.D19 CA = 54.14(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.5641e-01 1.D19 CB = 43.15(D), Expected = 40.70, Std = 1.6700, ChiSquare = 1.4236e-01 1.D19 H = 8.050(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.2326e-01 1.D19 N = 116.67(D), Expected = 120.73, Std = 4.2000, ChiSquare = 3.3371e-01 1.E20 C = 177.17(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.0944e-01 1.E20 CA = 54.14(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.3421e-01 1.E20 CB = 28.87(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.1429e-01 1.F21 C = 172.45(D), Expected = 175.49, Std = 2.1300, ChiSquare = 1.5351e-01 1.F21 CA = 59.85(D), Expected = 58.25, Std = 2.7300, ChiSquare = 5.5782e-01 1.F21 CB = 35.39(D), Expected = 39.95, Std = 2.0400, ChiSquare = 2.5398e-02 1.F21 H = 9.076(D), Expected = 8.42, Std = 0.7400, ChiSquare = 3.7536e-01 1.F21 HA = 4.134(D), Expected = 4.62, Std = 0.5800, ChiSquare = 4.0207e-01 1.F21 N = 120.16(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.9910e-01 1.E22 C = 177.37(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.3481e-01 1.E22 CA = 55.74(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.4301e-01 1.E22 CB = 30.64(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.5673e-01 1.E22 H = 7.638(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.4981e-01 1.E22 HA = 4.358(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.1972e-01 1.E22 HB3 = 1.778(D), Expected = 2.04, Std = 0.2300, ChiSquare = 2.5465e-01 1.E22 N = 112.31(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.2939e-02 1.G23 C = 173.02(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.9905e-01 1.G23 CA = 44.71(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.6239e-01 1.G23 H = 7.865(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.2094e-01 1.G23 N = 107.61(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.9187e-01 1.S24 C = 173.78(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.6463e-01 1.S24 CA = 58.79(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.1735e-01 1.S24 CB = 64.64(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.9263e-01 1.E25 C = 175.37(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.5970e-01 1.E25 CA = 54.41(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.6931e-01 1.E25 CB = 33.16(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.3084e-02 1.E25 H = 7.650(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.5799e-01 1.E25 N = 118.11(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.8495e-01 1.V26 C = 176.36(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.4136e-01 1.V26 CA = 63.71(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.8577e-01 1.V26 CB = 32.15(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.8946e-01 1.V26 H = 8.580(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.8294e-01 1.V26 N = 124.30(D), Expected = 121.02, Std = 4.9600, ChiSquare = 5.0843e-01 1.N27 C = 177.20(D), Expected = 175.16, Std = 1.7600, ChiSquare = 2.4642e-01 1.N27 CA = 54.01(D), Expected = 53.43, Std = 1.9400, ChiSquare = 7.6496e-01 1.N27 CB = 37.97(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.9828e-01 1.N27 H = 10.293(D), Expected = 8.37, Std = 0.6500, ChiSquare = 3.0918e-03 1.N27 HD21 = 7.129(D), Expected = 7.27, Std = 0.5200, ChiSquare = 7.8627e-01 1.N27 HD22 = 6.622(D), Expected = 7.20, Std = 0.5200, ChiSquare = 2.6634e-01 1.N27 N = 127.20(D), Expected = 119.13, Std = 4.4200, ChiSquare = 6.7882e-02 1.N27 ND2 = 110.49(D), Expected = 112.83, Std = 2.6000, ChiSquare = 3.6812e-01 1.K28 C = 177.54(D), Expected = 176.46, Std = 2.0500, ChiSquare = 5.9831e-01 1.K28 CA = 57.86(D), Expected = 56.84, Std = 2.2500, ChiSquare = 6.5031e-01 1.K28 CB = 31.80(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.8378e-01 1.K28 H = 8.647(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.0465e-01 1.K28 N = 128.80(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.3044e-02 1.E29 C = 176.85(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.6976e-01 1.E29 CA = 58.26(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.0130e-01 1.E29 CB = 29.03(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.7193e-01 1.E29 H = 8.417(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.9955e-01 1.E29 N = 118.66(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.8307e-01 1.Y30 C = 172.91(D), Expected = 175.39, Std = 1.8900, ChiSquare = 1.8946e-01 1.Y30 CA = 54.81(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.2402e-01 1.Y30 CB = 40.05(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.8982e-01 1.Y30 H = 7.073(D), Expected = 8.37, Std = 0.7500, ChiSquare = 8.3750e-02 1.Y30 N = 113.52(D), Expected = 120.79, Std = 4.6900, ChiSquare = 1.2112e-01 1.W31 C = 176.87(D), Expected = 176.10, Std = 1.8900, ChiSquare = 6.8371e-01 1.W31 CA = 55.34(D), Expected = 57.71, Std = 2.6500, ChiSquare = 3.7114e-01 1.W31 CB = 33.82(D), Expected = 30.16, Std = 2.1900, ChiSquare = 9.4676e-02 1.W31 H = 7.250(D), Expected = 8.35, Std = 0.8400, ChiSquare = 1.9036e-01 1.W31 HE1 = 11.914(A), Expected = 10.13, Std = 0.5300, ChiSquare = 7.6256e-04 1.W31 N = 112.61(D), Expected = 121.87, Std = 4.5800, ChiSquare = 4.3194e-02 1.W31 NE1 = 130.95(D), Expected = 129.48, Std = 2.5600, ChiSquare = 5.6582e-01 1.T32 C = 173.29(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.6675e-01 1.T32 CA = 61.18(D), Expected = 62.15, Std = 2.7200, ChiSquare = 7.2138e-01 1.T32 CB = 71.14(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.7759e-01 1.T32 H = 8.996(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.4161e-01 1.T32 N = 117.28(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.5438e-01 1.F33 C = 176.96(D), Expected = 175.49, Std = 2.1300, ChiSquare = 4.9011e-01 1.F33 CA = 58.53(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.1831e-01 1.F33 CB = 39.82(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.4919e-01 1.F33 H = 8.660(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.4569e-01 1.F33 N = 124.12(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.1189e-01 1.E34 C = 175.48(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.9195e-01 1.E34 CA = 55.34(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.4223e-01 1.E34 CB = 31.44(D), Expected = 30.07, Std = 1.8400, ChiSquare = 4.5653e-01 1.E34 H = 8.669(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.8965e-01 1.E34 HB3 = 1.283(S), Expected = 2.04, Std = 0.2300, ChiSquare = 9.9724e-04 1.E34 N = 122.09(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.0161e-01 1.K35 C = 176.99(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.9599e-01 1.K35 CA = 55.07(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.3148e-01 1.K35 CB = 36.21(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.2197e-02 1.K35 H = 8.458(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.0999e-01 1.K35 N = 121.31(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.7089e-01 1.G36 C = 175.06(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.9905e-01 1.G36 CA = 44.58(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.9738e-01 1.G36 H = 8.945(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.1360e-01 1.G36 HA3 = 1.784(S), Expected = 3.93, Std = 0.4000, ChiSquare = 8.0949e-08 1.G36 N = 110.79(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.3747e-01 1.N37 C = 172.01(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.3491e-02 1.N37 CA = 53.61(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.2608e-01 1.N37 CB = 43.82(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.7450e-03 1.N37 H = 10.096(D), Expected = 8.37, Std = 0.6500, ChiSquare = 7.9218e-03 1.N37 HB3 = 1.570(S), Expected = 2.78, Std = 0.3400, ChiSquare = 3.7252e-04 1.N37 HD21 = 8.158(D), Expected = 7.27, Std = 0.5200, ChiSquare = 8.7693e-02 1.N37 HD22 = 6.449(D), Expected = 7.20, Std = 0.5200, ChiSquare = 1.4867e-01 1.N37 N = 123.29(D), Expected = 119.13, Std = 4.4200, ChiSquare = 3.4661e-01 1.N37 ND2 = 108.91(D), Expected = 112.83, Std = 2.6000, ChiSquare = 1.3163e-01 1.G38 C = 177.04(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.2201e-01 1.G38 CA = 43.52(D), Expected = 45.33, Std = 1.4200, ChiSquare = 2.0243e-01 1.G38 H = 8.247(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.9999e-01 1.G38 HA3 = 1.386(S), Expected = 3.93, Std = 0.4000, ChiSquare = 2.0175e-10 1.G38 N = 108.63(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.6542e-01 1.I39 C = 178.10(D), Expected = 175.82, Std = 1.9500, ChiSquare = 2.4231e-01 1.I39 CA = 64.77(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.5267e-01 1.I39 CB = 37.63(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.4944e-01 1.I39 H = 7.270(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.6321e-01 1.I39 N = 122.75(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.0751e-01 1.A40 C = 177.65(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.4514e-01 1.A40 CA = 54.54(D), Expected = 53.16, Std = 2.0600, ChiSquare = 5.0292e-01 1.A40 CB = 18.01(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.3046e-01 1.A40 H = 7.967(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9777e-01 1.A40 N = 122.62(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.6905e-01 1.Y41 C = 175.70(D), Expected = 175.39, Std = 1.8900, ChiSquare = 8.6971e-01 1.Y41 CA = 56.53(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.7249e-01 1.Y41 CB = 39.14(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.9284e-01 1.Y41 H = 7.055(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.9545e-02 1.Y41 N = 113.63(D), Expected = 120.79, Std = 4.6900, ChiSquare = 1.2685e-01 1.G42 C = 173.64(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.3665e-01 1.G42 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G42 H = 7.814(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.7720e-01 1.G42 N = 107.31(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.4447e-01 1.I43 C = 171.26(D), Expected = 175.82, Std = 1.9500, ChiSquare = 1.9363e-02 1.I43 CA = 56.80(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.4885e-02 1.I43 CB = 40.14(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.5542e-01 1.I43 H = 7.432(D), Expected = 8.26, Std = 0.7100, ChiSquare = 2.4353e-01 1.I43 HG13 = 0.807(D), Expected = 1.24, Std = 0.4000, ChiSquare = 2.7903e-01 1.I43 N = 114.69(D), Expected = 121.60, Std = 4.7200, ChiSquare = 1.4320e-01 1.P44 C = 179.14(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.4880e-01 1.P44 CA = 63.71(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.0259e-01 1.P44 CB = 31.54(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.6082e-01 1.G45 C = 174.62(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.6496e-01 1.G45 CA = 48.30(D), Expected = 45.33, Std = 1.4200, ChiSquare = 3.6479e-02 1.G45 H = 8.223(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.7437e-01 1.G45 N = 118.49(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.5500e-02 1.W46 C = 174.69(D), Expected = 176.10, Std = 1.8900, ChiSquare = 4.5565e-01 1.W46 CA = 59.59(D), Expected = 57.71, Std = 2.6500, ChiSquare = 4.7806e-01 1.W46 CB = 26.65(D), Expected = 30.16, Std = 2.1900, ChiSquare = 1.0899e-01 1.W46 H = 8.331(D), Expected = 8.35, Std = 0.8400, ChiSquare = 9.8195e-01 1.W46 N = 118.84(D), Expected = 121.87, Std = 4.5800, ChiSquare = 5.0825e-01 1.G47 C = 173.74(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.7711e-01 1.G47 CA = 45.11(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.7688e-01 1.G47 H = 7.476(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.4298e-01 1.G47 N = 105.16(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.6820e-01 1.N48 C = 174.78(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.2906e-01 1.N48 CA = 52.68(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.9905e-01 1.N48 CB = 42.55(D), Expected = 38.66, Std = 1.7800, ChiSquare = 2.8860e-02 1.N48 H = 7.867(D), Expected = 8.37, Std = 0.6500, ChiSquare = 4.3902e-01 1.N48 HD21 = 7.904(D), Expected = 7.27, Std = 0.5200, ChiSquare = 2.2276e-01 1.N48 HD22 = 6.734(D), Expected = 7.20, Std = 0.5200, ChiSquare = 3.7017e-01 1.N48 N = 117.19(D), Expected = 119.13, Std = 4.4200, ChiSquare = 6.6072e-01 1.N48 ND2 = 117.39(D), Expected = 112.83, Std = 2.6000, ChiSquare = 7.9457e-02 1.G49 C = 174.12(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.6711e-01 1.G49 CA = 46.17(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.5415e-01 1.G49 H = 8.856(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.8562e-01 1.G49 N = 111.15(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.7255e-01 1.E50 C = 178.65(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.1498e-01 1.E50 CA = 57.33(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.6722e-01 1.E50 CB = 29.36(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.9959e-01 1.E50 H = 8.309(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.5947e-01 1.E50 HB2 = 3.042(S), Expected = 2.04, Std = 0.2200, ChiSquare = 5.2499e-06 1.E50 N = 118.93(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.3440e-01 1.L51 C = 177.69(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.3047e-01 1.L51 CA = 54.94(D), Expected = 55.65, Std = 2.2100, ChiSquare = 7.4801e-01 1.L51 CB = 43.92(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.0466e-01 1.L51 H = 8.700(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.6023e-01 1.L51 N = 117.05(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.2578e-01 1.E52 C = 171.41(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.8937e-03 1.E52 CA = 56.00(D), Expected = 57.42, Std = 2.1900, ChiSquare = 5.1673e-01 1.E52 CB = 28.24(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.1995e-01 1.E52 H = 7.422(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.3234e-01 1.E52 HB3 = 1.282(S), Expected = 2.04, Std = 0.2300, ChiSquare = 9.8194e-04 1.E52 HG3 = 1.088(S), Expected = 2.31, Std = 0.2100, ChiSquare = 5.9184e-09 1.E52 N = 113.93(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.6619e-02 1.Y53 C = 175.43(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.8311e-01 1.Y53 CA = 56.40(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.3946e-01 1.Y53 CB = 40.18(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.4738e-01 1.Y53 H = 8.510(D), Expected = 8.37, Std = 0.7500, ChiSquare = 8.5192e-01 1.Y53 N = 122.77(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.7290e-01 1.Y54 C = 176.93(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.1518e-01 1.Y54 CA = 58.26(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.2757e-01 1.Y54 CB = 38.07(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.2499e-01 1.Y54 H = 8.164(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.8357e-01 1.Y54 N = 126.26(D), Expected = 120.79, Std = 4.6900, ChiSquare = 2.4349e-01 1.T55 C = 176.07(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.1412e-01 1.T55 CA = 60.52(D), Expected = 62.15, Std = 2.7200, ChiSquare = 5.4900e-01 1.T55 CB = 72.21(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.3059e-01 1.T55 H = 9.466(D), Expected = 8.27, Std = 0.6200, ChiSquare = 5.3727e-02 1.T55 N = 110.82(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.3388e-01 1.E56 C = 175.79(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.8900e-01 1.E56 CA = 56.93(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.2296e-01 1.E56 CB = 29.33(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.8756e-01 1.N57 C = 175.10(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.7280e-01 1.N57 CA = 54.14(D), Expected = 53.43, Std = 1.9400, ChiSquare = 7.1438e-01 1.N57 CB = 39.46(D), Expected = 38.66, Std = 1.7800, ChiSquare = 6.5312e-01 1.N57 H = 8.325(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.4481e-01 1.N57 N = 115.53(D), Expected = 119.13, Std = 4.4200, ChiSquare = 4.1537e-01 1.N58 C = 171.61(D), Expected = 175.16, Std = 1.7600, ChiSquare = 4.3691e-02 1.N58 CA = 54.67(D), Expected = 53.43, Std = 1.9400, ChiSquare = 5.2271e-01 1.N58 CB = 37.27(D), Expected = 38.66, Std = 1.7800, ChiSquare = 4.3486e-01 1.N58 H = 6.739(D), Expected = 8.37, Std = 0.6500, ChiSquare = 1.2099e-02 1.N58 HB2 = 3.995(S), Expected = 2.80, Std = 0.3400, ChiSquare = 4.4024e-04 1.N58 HD21 = 8.409(D), Expected = 7.27, Std = 0.5200, ChiSquare = 2.8496e-02 1.N58 HD22 = 7.957(D), Expected = 7.20, Std = 0.5200, ChiSquare = 1.4546e-01 1.N58 N = 118.70(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.2250e-01 1.N58 ND2 = 114.37(D), Expected = 112.83, Std = 2.6000, ChiSquare = 5.5364e-01 1.T59 C = 173.52(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.4851e-01 1.T59 CA = 61.05(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.8591e-01 1.T59 CB = 71.68(D), Expected = 69.64, Std = 1.7000, ChiSquare = 2.3014e-01 1.T59 H = 7.085(D), Expected = 8.27, Std = 0.6200, ChiSquare = 5.5967e-02 1.T59 N = 111.04(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.5613e-01 1.Y60 C = 171.97(D), Expected = 175.39, Std = 1.8900, ChiSquare = 7.0370e-02 1.Y60 CA = 55.87(D), Expected = 58.02, Std = 2.6400, ChiSquare = 4.1542e-01 1.Y60 CB = 39.19(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.8927e-01 1.Y60 H = 8.582(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.7743e-01 1.Y60 N = 121.10(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.4730e-01 1.I61 C = 176.62(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.8162e-01 1.I61 CA = 59.19(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.8797e-01 1.I61 CB = 39.02(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.3326e-01 1.I61 H = 8.290(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.6630e-01 1.I61 N = 119.45(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.4874e-01 1.V62 C = 174.46(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.4457e-01 1.V62 CA = 60.39(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.9177e-01 1.V62 CB = 34.61(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.0728e-01 1.V62 H = 8.758(D), Expected = 8.29, Std = 0.7100, ChiSquare = 5.0980e-01 1.V62 N = 124.30(D), Expected = 121.02, Std = 4.9600, ChiSquare = 5.0843e-01 1.N63 C = 174.92(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.9153e-01 1.N63 CA = 54.41(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.1345e-01 1.N63 CB = 38.14(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.7018e-01 1.G64 C = 174.95(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.3902e-01 1.G64 CA = 46.44(D), Expected = 45.33, Std = 1.4200, ChiSquare = 4.3440e-01 1.G64 H = 8.659(D), Expected = 8.34, Std = 0.7400, ChiSquare = 6.6641e-01 1.G64 N = 103.33(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.2508e-01 1.T65 C = 171.20(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.8907e-02 1.T65 CA = 58.53(D), Expected = 62.15, Std = 2.7200, ChiSquare = 1.8323e-01 1.T65 CB = 71.94(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.7607e-01 1.T65 H = 8.178(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.8204e-01 1.T65 N = 112.36(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.0836e-01 1.L66 C = 174.25(D), Expected = 176.97, Std = 2.0900, ChiSquare = 1.9311e-01 1.L66 CA = 54.14(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.9444e-01 1.L66 CB = 41.48(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.3230e-01 1.L66 H = 8.469(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.0166e-01 1.L66 HB3 = -0.318(S), Expected = 1.57, Std = 0.3600, ChiSquare = 1.5675e-07 1.L66 N = 124.75(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.9613e-01 1.V67 C = 174.69(D), Expected = 175.69, Std = 2.0300, ChiSquare = 6.2229e-01 1.V67 CA = 61.18(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.6892e-01 1.V67 CB = 32.74(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.6659e-01 1.V67 H = 8.934(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.6438e-01 1.V67 HB = 0.893(S), Expected = 1.99, Std = 0.3300, ChiSquare = 8.8659e-04 1.V67 N = 128.29(D), Expected = 121.02, Std = 4.9600, ChiSquare = 1.4272e-01 1.I68 C = 174.54(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.1156e-01 1.I68 CA = 61.18(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8275e-01 1.I68 CB = 40.23(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.2984e-01 1.I68 H = 8.444(D), Expected = 8.26, Std = 0.7100, ChiSquare = 7.9552e-01 1.I68 HD11 = 0.457(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1794e-01 1.I68 HD12 = 0.457(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1794e-01 1.I68 HD13 = 0.457(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1794e-01 1.I68 N = 125.30(D), Expected = 121.60, Std = 4.7200, ChiSquare = 4.3310e-01 1.E69 C = 175.35(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.5397e-01 1.E69 CA = 54.01(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.1945e-01 1.E69 CB = 33.95(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.4971e-02 1.E69 H = 8.829(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.2276e-01 1.E69 N = 127.32(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.1177e-02 1.A70 C = 177.78(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.9268e-01 1.A70 CA = 50.42(D), Expected = 53.16, Std = 2.0600, ChiSquare = 1.8349e-01 1.A70 CB = 19.74(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.4979e-01 1.A70 H = 9.379(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.9414e-02 1.A70 HA = 5.914(S), Expected = 4.26, Std = 0.4200, ChiSquare = 8.2131e-05 1.A70 N = 128.57(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.4895e-01 1.R71 C = 174.37(D), Expected = 176.49, Std = 2.1600, ChiSquare = 3.2636e-01 1.R71 CA = 54.54(D), Expected = 56.95, Std = 2.4100, ChiSquare = 3.1731e-01 1.R71 CB = 34.32(D), Expected = 30.66, Std = 1.7700, ChiSquare = 3.8659e-02 1.R71 H = 8.986(D), Expected = 8.24, Std = 0.6000, ChiSquare = 2.1374e-01 1.R71 N = 119.61(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.9763e-01 1.K72 C = 174.36(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.0565e-01 1.K72 CA = 55.60(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.8156e-01 1.K72 CB = 31.41(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.5006e-01 1.K72 H = 8.383(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.9896e-01 1.K72 HB3 = 0.915(S), Expected = 1.78, Std = 0.2600, ChiSquare = 8.7811e-04 1.K72 N = 122.80(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.8987e-01 1.E73 C = 171.13(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.9811e-03 1.E73 CA = 54.94(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.5746e-01 1.E73 CB = 31.46(D), Expected = 30.07, Std = 1.8400, ChiSquare = 4.4999e-01 1.E73 H = 7.657(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.6285e-01 1.E73 N = 128.32(D), Expected = 120.68, Std = 3.6800, ChiSquare = 3.7886e-02 1.I74 C = 176.41(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.6222e-01 1.I74 CA = 60.65(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.3527e-01 1.I74 CB = 37.95(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.6308e-01 1.I74 H = 7.461(D), Expected = 8.26, Std = 0.7100, ChiSquare = 2.6044e-01 1.I74 N = 119.83(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.0766e-01 1.I75 C = 173.16(D), Expected = 175.82, Std = 1.9500, ChiSquare = 1.7254e-01 1.I75 CA = 58.66(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.9190e-01 1.I75 CB = 41.02(D), Expected = 38.58, Std = 2.0900, ChiSquare = 2.4302e-01 1.I75 H = 8.639(D), Expected = 8.26, Std = 0.7100, ChiSquare = 5.9348e-01 1.I75 N = 128.30(D), Expected = 121.60, Std = 4.7200, ChiSquare = 1.5576e-01 1.T76 C = 172.89(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.4211e-01 1.T76 CA = 60.92(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.5112e-01 1.T76 CB = 70.48(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.2122e-01 1.T76 H = 8.140(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.3392e-01 1.T76 N = 120.56(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.3586e-01 1.D77 C = 175.57(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.3509e-01 1.D77 CA = 50.02(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.2125e-02 1.D77 CB = 44.39(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.7134e-02 1.D77 H = 8.754(D), Expected = 8.33, Std = 0.5700, ChiSquare = 4.5696e-01 1.D77 N = 127.16(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.2578e-01 1.P78 C = 176.64(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.7168e-01 1.P78 CA = 64.77(D), Expected = 63.30, Std = 1.6400, ChiSquare = 3.7007e-01 1.P78 CB = 32.25(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.7510e-01 1.N79 C = 175.51(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.4237e-01 1.N79 CA = 54.28(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.6128e-01 1.N79 CB = 40.12(D), Expected = 38.66, Std = 1.7800, ChiSquare = 4.1209e-01 1.N79 H = 8.558(D), Expected = 8.37, Std = 0.6500, ChiSquare = 7.7240e-01 1.N79 N = 113.52(D), Expected = 119.13, Std = 4.4200, ChiSquare = 2.0436e-01 1.E80 C = 174.66(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.8200e-01 1.E80 CA = 59.19(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.1896e-01 1.E80 CB = 33.43(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.7837e-02 1.E80 H = 8.257(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.9177e-01 1.E80 HB2 = 2.842(S), Expected = 2.04, Std = 0.2200, ChiSquare = 2.6692e-04 1.E80 N = 116.85(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.9799e-01 1.G81 C = 171.76(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.3989e-01 1.G81 CA = 44.45(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.3544e-01 1.G81 H = 8.782(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.5031e-01 1.G81 N = 106.65(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.4731e-01 1.T82 C = 172.83(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.2544e-01 1.T82 CA = 61.85(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.1218e-01 1.T82 CB = 70.61(D), Expected = 69.64, Std = 1.7000, ChiSquare = 5.6828e-01 1.T82 H = 7.521(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.2702e-01 1.T82 N = 116.75(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.3529e-01 1.F83 C = 173.68(D), Expected = 175.49, Std = 2.1300, ChiSquare = 3.9546e-01 1.F83 CA = 57.06(D), Expected = 58.25, Std = 2.7300, ChiSquare = 6.6291e-01 1.F83 CB = 43.18(D), Expected = 39.95, Std = 2.0400, ChiSquare = 1.1335e-01 1.F83 H = 9.023(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.1515e-01 1.F83 N = 125.79(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.2243e-01 1.L84 C = 175.16(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.8647e-01 1.L84 CA = 54.67(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.5745e-01 1.L84 CB = 43.41(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.7607e-01 1.L84 H = 9.092(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.7975e-01 1.L84 N = 118.45(D), Expected = 121.98, Std = 4.0700, ChiSquare = 3.8577e-01 1.Y85 C = 175.32(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.7046e-01 1.Y85 CA = 55.21(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.8715e-01 1.Y85 CB = 42.84(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.8897e-02 1.Y85 H = 6.962(D), Expected = 8.37, Std = 0.7500, ChiSquare = 6.0473e-02 1.Y85 N = 110.78(D), Expected = 120.79, Std = 4.6900, ChiSquare = 3.2816e-02 1.T86 C = 174.43(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.2476e-01 1.T86 CA = 58.39(D), Expected = 62.15, Std = 2.7200, ChiSquare = 1.6686e-01 1.T86 CB = 71.28(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.3469e-01 1.T86 H = 9.104(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.7857e-01 1.T86 N = 111.55(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.1120e-01 1.S87 C = 175.29(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.6044e-01 1.S87 CA = 55.74(D), Expected = 58.57, Std = 2.1200, ChiSquare = 1.8191e-01 1.S87 CB = 63.04(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.2833e-01 1.S87 H = 7.669(D), Expected = 8.29, Std = 0.6200, ChiSquare = 3.1653e-01 1.S87 N = 111.45(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.1950e-01 1.S88 C = 169.14(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.8357e-03 1.S88 CA = 59.99(D), Expected = 58.57, Std = 2.1200, ChiSquare = 5.0298e-01 1.S88 CB = 69.15(S), Expected = 63.80, Std = 1.5700, ChiSquare = 6.5526e-04 1.S88 H = 9.128(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.7650e-01 1.S88 N = 114.84(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.1167e-01 1.R89 C = 171.61(D), Expected = 176.49, Std = 2.1600, ChiSquare = 2.3867e-02 1.R89 CA = 54.41(D), Expected = 56.95, Std = 2.4100, ChiSquare = 2.9191e-01 1.R89 CB = 31.05(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.2561e-01 1.R89 H = 8.724(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.1986e-01 1.R89 HB2 = 0.212(S), Expected = 1.79, Std = 0.2800, ChiSquare = 1.7433e-08 1.R89 HB3 = -0.239(A), Expected = 1.78, Std = 0.2800, ChiSquare = 5.5659e-13 1.R89 HG3 = 0.675(S), Expected = 1.58, Std = 0.2700, ChiSquare = 8.0273e-04 1.R89 HD2 = 2.120(S), Expected = 3.13, Std = 0.2300, ChiSquare = 1.1267e-05 1.R89 HD3 = 1.547(S), Expected = 3.13, Std = 0.2200, ChiSquare = 6.2253e-13 1.R89 N = 124.13(D), Expected = 120.61, Std = 3.9000, ChiSquare = 3.6676e-01 1.L90 C = 174.74(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.8598e-01 1.L90 CA = 54.54(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.1548e-01 1.L90 CB = 45.77(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.7556e-02 1.L90 H = 9.003(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.2835e-01 1.L90 N = 127.61(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.6657e-01 1.K91 C = 177.52(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.0510e-01 1.K91 CA = 53.21(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.0667e-01 1.K91 CB = 38.60(D), Expected = 32.83, Std = 1.8800, ChiSquare = 2.1467e-03 1.K91 H = 9.102(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.6816e-01 1.K91 HA = 6.535(S), Expected = 4.28, Std = 0.4500, ChiSquare = 5.4117e-07 1.K91 N = 114.31(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.5581e-02 1.T92 C = 174.61(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.9557e-01 1.T92 CA = 61.32(D), Expected = 62.15, Std = 2.7200, ChiSquare = 7.6025e-01 1.T92 CB = 69.68(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.8123e-01 1.T92 H = 9.089(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.8651e-01 1.T92 HG21 = 0.216(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.4779e-04 1.T92 HG22 = 0.216(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.4779e-04 1.T92 HG23 = 0.216(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.4779e-04 1.T92 N = 108.87(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.7622e-01 1.E93 C = 175.72(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.6633e-01 1.E93 CA = 57.60(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.3449e-01 1.E93 CB = 30.50(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.1522e-01 1.E93 H = 5.674(S), Expected = 8.34, Std = 0.6100, ChiSquare = 1.2397e-05 1.E93 HB2 = 1.035(S), Expected = 2.04, Std = 0.2200, ChiSquare = 4.9197e-06 1.E93 HB3 = 0.112(S), Expected = 2.04, Std = 0.2300, ChiSquare = 5.1767e-17 1.E93 HG2 = 1.539(S), Expected = 2.31, Std = 0.2100, ChiSquare = 2.4120e-04 1.E93 HG3 = 1.539(S), Expected = 2.31, Std = 0.2100, ChiSquare = 2.4120e-04 1.E93 N = 121.44(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.3638e-01 1.G94 C = 172.79(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.1936e-01 1.G94 CA = 45.64(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.2719e-01 1.G94 H = 9.360(D), Expected = 8.34, Std = 0.7400, ChiSquare = 1.6809e-01 1.G94 N = 118.37(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.8606e-02 1.K95 C = 176.24(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.1454e-01 1.K95 CA = 58.39(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.9089e-01 1.K95 CB = 34.20(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.6617e-01 1.K95 H = 7.934(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.5497e-01 1.K95 N = 120.22(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.1909e-01 1.V96 C = 172.17(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.2920e-02 1.V96 CA = 61.71(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.0004e-01 1.V96 CB = 33.41(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.9456e-01 1.V96 H = 8.079(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.6633e-01 1.V96 HG21 = -0.305(S), Expected = 0.83, Std = 0.2900, ChiSquare = 9.0857e-05 1.V96 HG22 = -0.305(S), Expected = 0.83, Std = 0.2900, ChiSquare = 9.0857e-05 1.V96 HG23 = -0.305(S), Expected = 0.83, Std = 0.2900, ChiSquare = 9.0857e-05 1.V96 N = 116.68(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.8157e-01 1.E97 C = 174.09(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.7831e-01 1.E97 CA = 53.61(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.1907e-02 1.E97 CB = 32.25(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.3610e-01 1.E97 H = 7.385(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.1745e-01 1.E97 N = 123.06(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.1780e-01 1.F98 C = 173.03(D), Expected = 175.49, Std = 2.1300, ChiSquare = 2.4812e-01 1.F98 CA = 57.33(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.3612e-01 1.F98 CB = 43.43(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.8030e-02 1.F98 H = 8.689(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.1622e-01 1.F98 N = 117.45(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.3827e-01 1.S99 C = 170.05(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.6089e-03 1.S99 CA = 55.21(D), Expected = 58.57, Std = 2.1200, ChiSquare = 1.1299e-01 1.S99 CB = 64.24(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.7928e-01 1.S99 H = 8.137(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.0508e-01 1.S99 N = 115.84(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.0729e-01 1.P100 HB2 = 0.711(S), Expected = 2.05, Std = 0.3900, ChiSquare = 5.9621e-04 1.P100 HB3 = 0.012(S), Expected = 2.05, Std = 0.3900, ChiSquare = 1.7355e-07 1.P101 C = 176.61(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.5753e-01 1.P101 CA = 60.92(D), Expected = 63.30, Std = 1.6400, ChiSquare = 1.4672e-01 1.P101 CB = 34.35(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.9076e-02 1.P101 HA = 5.664(S), Expected = 4.41, Std = 0.3600, ChiSquare = 4.9521e-04 1.V102 C = 173.31(D), Expected = 175.69, Std = 2.0300, ChiSquare = 2.4103e-01 1.V102 CA = 60.12(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.3756e-01 1.V102 CB = 37.96(D), Expected = 32.66, Std = 1.9100, ChiSquare = 5.5224e-03 1.V102 H = 9.143(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.2959e-01 1.V102 N = 120.14(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.5918e-01 1.V103 C = 175.50(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.2543e-01 1.V103 CA = 61.05(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.3807e-01 1.V103 CB = 35.04(D), Expected = 32.66, Std = 1.9100, ChiSquare = 2.1274e-01 1.V103 H = 8.607(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.5525e-01 1.V103 HG21 = -0.740(S), Expected = 0.83, Std = 0.2900, ChiSquare = 6.1703e-08 1.V103 HG22 = -0.740(S), Expected = 0.83, Std = 0.2900, ChiSquare = 6.1703e-08 1.V103 HG23 = -0.740(S), Expected = 0.83, Std = 0.2900, ChiSquare = 6.1703e-08 1.V103 N = 120.97(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.9196e-01 1.V104 C = 173.96(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.9409e-01 1.V104 CA = 61.32(D), Expected = 62.48, Std = 3.0400, ChiSquare = 7.0277e-01 1.V104 CB = 33.58(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.3004e-01 1.V104 H = 8.264(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.7079e-01 1.V104 N = 126.46(D), Expected = 121.02, Std = 4.9600, ChiSquare = 2.7274e-01 1.E105 C = 174.34(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.1964e-01 1.E105 CA = 55.34(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.4223e-01 1.E105 CB = 35.66(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.3812e-03 1.E105 H = 9.307(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.1291e-01 1.E105 HA = 5.914(S), Expected = 4.26, Std = 0.4300, ChiSquare = 1.1981e-04 1.E105 N = 124.09(D), Expected = 120.68, Std = 3.6800, ChiSquare = 3.5412e-01 1.A106 C = 174.43(D), Expected = 177.80, Std = 2.1800, ChiSquare = 1.2214e-01 1.A106 CA = 51.49(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.1755e-01 1.A106 CB = 25.11(S), Expected = 18.90, Std = 1.8500, ChiSquare = 7.8862e-04 1.A106 H = 9.397(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.6043e-02 1.A106 N = 123.31(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.8275e-01 1.R107 C = 175.86(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.7054e-01 1.R107 CA = 54.14(D), Expected = 56.95, Std = 2.4100, ChiSquare = 2.4362e-01 1.R107 CB = 32.47(D), Expected = 30.66, Std = 1.7700, ChiSquare = 3.0650e-01 1.R107 H = 6.331(D), Expected = 8.24, Std = 0.6000, ChiSquare = 1.4643e-03 1.R107 HB3 = 0.804(S), Expected = 1.78, Std = 0.2800, ChiSquare = 4.9082e-04 1.R107 HD2 = 3.313(D), Expected = 3.13, Std = 0.2300, ChiSquare = 4.2623e-01 1.R107 N = 122.17(D), Expected = 120.61, Std = 3.9000, ChiSquare = 6.8916e-01 1.I108 C = 173.97(D), Expected = 175.82, Std = 1.9500, ChiSquare = 3.4276e-01 1.I108 CA = 60.92(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.0955e-01 1.I108 CB = 44.07(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.6193e-03 1.I108 H = 9.229(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.7232e-01 1.I108 N = 126.51(D), Expected = 121.60, Std = 4.7200, ChiSquare = 2.9822e-01 1.K109 C = 173.75(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.8618e-01 1.K109 CA = 56.67(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3977e-01 1.K109 CB = 34.73(D), Expected = 32.83, Std = 1.8800, ChiSquare = 3.1219e-01 1.K109 H = 9.566(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.5455e-02 1.K109 HB2 = 0.902(S), Expected = 1.79, Std = 0.2500, ChiSquare = 3.8231e-04 1.K109 HB3 = -0.051(S), Expected = 1.78, Std = 0.2600, ChiSquare = 1.8908e-12 1.K109 N = 132.24(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.0206e-03 1.L110 C = 173.23(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.3539e-02 1.L110 CA = 52.55(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.6070e-01 1.L110 CB = 41.36(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.8712e-01 1.L110 H = 7.468(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.4730e-01 1.L110 N = 126.97(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.2018e-01 1.P111 C = 173.47(D), Expected = 176.70, Std = 1.6900, ChiSquare = 5.5973e-02 1.P111 CA = 61.58(D), Expected = 63.30, Std = 1.6400, ChiSquare = 2.9428e-01 1.P111 CB = 31.45(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.1517e-01 1.K112 C = 176.29(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.3391e-01 1.K112 CA = 55.60(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.8156e-01 1.K112 CB = 35.12(D), Expected = 32.83, Std = 1.8800, ChiSquare = 2.2319e-01 1.K112 H = 7.859(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.7271e-01 1.K112 N = 116.22(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.2938e-01 1.G113 C = 171.42(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.7685e-01 1.G113 CA = 44.84(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.3004e-01 1.G113 H = 7.764(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.3635e-01 1.G113 N = 109.80(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.7954e-01 1.K114 C = 176.82(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.6060e-01 1.K114 CA = 57.60(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.3553e-01 1.K114 CB = 32.12(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.0568e-01 1.K114 H = 8.435(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.3692e-01 1.K114 N = 125.72(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.6722e-01 1.G115 C = 172.03(D), Expected = 174.04, Std = 1.9400, ChiSquare = 3.0016e-01 1.G115 CA = 44.45(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.3544e-01 1.G115 H = 9.581(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.3537e-02 1.G115 N = 114.42(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.9313e-01 1.L116 C = 175.67(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.3394e-01 1.L116 CA = 54.28(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.3532e-01 1.L116 CB = 42.58(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.1011e-01 1.L116 H = 7.170(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.0623e-01 1.L116 N = 118.13(D), Expected = 121.98, Std = 4.0700, ChiSquare = 3.4418e-01 1.W117 C = 172.75(D), Expected = 176.10, Std = 1.8900, ChiSquare = 7.6314e-02 1.W117 CA = 52.42(D), Expected = 57.71, Std = 2.6500, ChiSquare = 4.5909e-02 1.W117 CB = 31.56(D), Expected = 30.16, Std = 2.1900, ChiSquare = 5.2265e-01 1.W117 H = 8.507(D), Expected = 8.35, Std = 0.8400, ChiSquare = 8.5174e-01 1.W117 HE1 = 9.700(D), Expected = 10.13, Std = 0.5300, ChiSquare = 4.1718e-01 1.W117 N = 122.82(D), Expected = 121.87, Std = 4.5800, ChiSquare = 8.3568e-01 1.W117 NE1 = 126.62(D), Expected = 129.48, Std = 2.5600, ChiSquare = 2.6391e-01 1.P118 C = 174.76(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.5100e-01 1.P118 CA = 61.98(D), Expected = 63.30, Std = 1.6400, ChiSquare = 4.2089e-01 1.P118 CB = 34.07(D), Expected = 31.81, Std = 1.5400, ChiSquare = 1.4223e-01 1.P118 HD2 = 4.706(A), Expected = 3.64, Std = 0.3600, ChiSquare = 3.0653e-03 1.A119 C = 174.69(D), Expected = 177.80, Std = 2.1800, ChiSquare = 1.5369e-01 1.A119 CA = 52.55(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.6714e-01 1.A119 CB = 23.99(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.9350e-03 1.A119 H = 8.191(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8803e-01 1.A119 N = 118.30(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.8272e-01 1.F120 C = 173.26(D), Expected = 175.49, Std = 2.1300, ChiSquare = 2.9512e-01 1.F120 CA = 54.01(D), Expected = 58.25, Std = 2.7300, ChiSquare = 1.2040e-01 1.F120 CB = 41.80(D), Expected = 39.95, Std = 2.0400, ChiSquare = 3.6448e-01 1.F120 H = 8.721(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.8419e-01 1.F120 N = 120.12(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.9153e-01 1.W121 C = 171.70(D), Expected = 176.10, Std = 1.8900, ChiSquare = 1.9910e-02 1.W121 CA = 55.87(D), Expected = 57.71, Std = 2.6500, ChiSquare = 4.8747e-01 1.W121 CB = 29.97(D), Expected = 30.16, Std = 2.1900, ChiSquare = 9.3086e-01 1.W121 H = 9.782(D), Expected = 8.35, Std = 0.8400, ChiSquare = 8.8239e-02 1.W121 HE1 = 10.579(D), Expected = 10.13, Std = 0.5300, ChiSquare = 3.9690e-01 1.W121 N = 127.82(D), Expected = 121.87, Std = 4.5800, ChiSquare = 1.9390e-01 1.W121 NE1 = 133.54(D), Expected = 129.48, Std = 2.5600, ChiSquare = 1.1275e-01 1.M122 C = 175.39(D), Expected = 176.30, Std = 2.1300, ChiSquare = 6.6921e-01 1.M122 CA = 54.28(D), Expected = 56.16, Std = 2.3400, ChiSquare = 4.2173e-01 1.M122 CB = 40.21(D), Expected = 32.90, Std = 2.2300, ChiSquare = 1.0454e-03 1.M122 H = 9.142(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.4156e-01 1.M122 N = 114.67(D), Expected = 120.10, Std = 3.8800, ChiSquare = 1.6167e-01 1.L123 C = 175.41(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.5542e-01 1.L123 CA = 52.42(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.4387e-01 1.L123 CB = 47.10(D), Expected = 42.37, Std = 1.8600, ChiSquare = 1.0990e-02 1.L123 H = 7.072(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.7370e-02 1.L123 N = 121.67(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.3929e-01 1.G124 C = 174.20(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.3427e-01 1.G124 CA = 45.38(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.7191e-01 1.G124 H = 6.625(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.0473e-02 1.G124 HA3 = 2.334(S), Expected = 3.93, Std = 0.4000, ChiSquare = 6.6073e-05 1.G124 N = 108.11(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.7479e-01 1.S125 C = 174.86(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.4872e-01 1.S125 CA = 61.18(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.1827e-01 1.S125 CB = 63.63(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.1377e-01 1.S125 H = 8.609(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.0689e-01 1.S125 N = 118.71(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.4178e-01 1.N126 C = 177.38(D), Expected = 175.16, Std = 1.7600, ChiSquare = 2.0718e-01 1.N126 CA = 52.68(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.9905e-01 1.N126 CB = 36.89(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.2004e-01 1.N126 H = 7.969(D), Expected = 8.37, Std = 0.6500, ChiSquare = 5.3729e-01 1.N126 HD22 = 6.854(D), Expected = 7.20, Std = 0.5200, ChiSquare = 5.0580e-01 1.N126 N = 117.47(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.0724e-01 1.N126 ND2 = 105.75(D), Expected = 112.83, Std = 2.6000, ChiSquare = 6.4677e-03 1.I127 C = 176.12(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.7773e-01 1.I127 CA = 65.70(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.3930e-01 1.I127 CB = 36.63(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.5081e-01 1.I127 H = 7.892(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.0424e-01 1.I127 N = 121.96(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.3920e-01 1.R128 C = 176.29(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.2623e-01 1.R128 CA = 57.86(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.0573e-01 1.R128 CB = 28.47(D), Expected = 30.66, Std = 1.7700, ChiSquare = 2.1598e-01 1.R128 H = 8.116(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.3627e-01 1.R128 N = 119.36(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.4858e-01 1.E129 C = 177.90(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.4572e-01 1.E129 CA = 58.13(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.4579e-01 1.E129 CB = 31.67(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.8454e-01 1.E129 H = 7.688(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.8514e-01 1.E129 N = 116.60(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.6756e-01 1.V130 C = 177.01(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.1553e-01 1.V130 CA = 61.18(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.6892e-01 1.V130 CB = 32.93(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.8758e-01 1.V130 H = 7.665(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.7871e-01 1.V130 N = 107.74(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.4192e-03 1.G131 C = 170.52(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.9611e-02 1.G131 CA = 44.71(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.6239e-01 1.G131 H = 7.914(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.6483e-01 1.G131 N = 110.27(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.3312e-01 1.W132 C = 176.77(D), Expected = 176.10, Std = 1.8900, ChiSquare = 7.2297e-01 1.W132 CA = 55.47(D), Expected = 57.71, Std = 2.6500, ChiSquare = 3.9795e-01 1.W132 CB = 32.36(D), Expected = 30.16, Std = 2.1900, ChiSquare = 3.1511e-01 1.W132 H = 8.433(D), Expected = 8.35, Std = 0.8400, ChiSquare = 9.2129e-01 1.W132 HE1 = 11.048(D), Expected = 10.13, Std = 0.5300, ChiSquare = 8.3260e-02 1.W132 N = 120.83(D), Expected = 121.87, Std = 4.5800, ChiSquare = 8.2037e-01 1.W132 NE1 = 131.40(D), Expected = 129.48, Std = 2.5600, ChiSquare = 4.5325e-01 1.P133 C = 176.14(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.4037e-01 1.P133 CA = 63.31(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.9513e-01 1.P133 CB = 31.69(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.3789e-01 1.P133 HA = 3.066(S), Expected = 4.41, Std = 0.3600, ChiSquare = 1.8896e-04 1.P133 HB3 = -0.623(A), Expected = 2.05, Std = 0.3900, ChiSquare = 7.1890e-12 1.N134 C = 174.67(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.8070e-01 1.N134 CA = 57.06(D), Expected = 53.43, Std = 1.9400, ChiSquare = 6.1327e-02 1.N134 CB = 36.98(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.4526e-01 1.N134 H = 7.936(D), Expected = 8.37, Std = 0.6500, ChiSquare = 5.0433e-01 1.N134 N = 125.49(D), Expected = 119.13, Std = 4.4200, ChiSquare = 1.5017e-01 1.C135 C = 174.54(D), Expected = 174.78, Std = 1.9900, ChiSquare = 9.0401e-01 1.C135 CA = 56.67(D), Expected = 57.43, Std = 3.4100, ChiSquare = 8.2363e-01 1.C135 CB = 29.47(D), Expected = 34.15, Std = 6.7700, ChiSquare = 4.8939e-01 1.C135 H = 8.135(D), Expected = 8.42, Std = 0.6600, ChiSquare = 6.6587e-01 1.C135 N = 113.33(D), Expected = 119.95, Std = 4.7900, ChiSquare = 1.6696e-01 1.G136 C = 171.61(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.1036e-01 1.G136 CA = 44.45(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.3544e-01 1.G136 H = 7.355(D), Expected = 8.34, Std = 0.7400, ChiSquare = 1.8316e-01 1.G136 N = 109.97(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.8884e-01 1.E137 C = 174.46(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.4175e-01 1.E137 CA = 55.47(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.7325e-01 1.E137 CB = 34.46(D), Expected = 30.07, Std = 1.8400, ChiSquare = 1.7039e-02 1.E137 H = 8.777(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.7375e-01 1.E137 N = 122.08(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.0362e-01 1.I138 C = 174.75(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.8320e-01 1.I138 CA = 60.78(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.7077e-01 1.I138 CB = 40.42(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.7865e-01 1.I138 H = 8.968(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.1868e-01 1.I138 HG13 = -0.083(S), Expected = 1.24, Std = 0.4000, ChiSquare = 9.4133e-04 1.I138 HD11 = -1.069(A), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7092e-09 1.I138 HD12 = -1.069(A), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7092e-09 1.I138 HD13 = -1.069(A), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7092e-09 1.I138 N = 126.00(D), Expected = 121.60, Std = 4.7200, ChiSquare = 3.5123e-01 1.D139 C = 175.26(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.1587e-01 1.D139 CA = 52.81(D), Expected = 54.52, Std = 2.1000, ChiSquare = 4.1548e-01 1.D139 CB = 39.00(D), Expected = 40.70, Std = 1.6700, ChiSquare = 3.0870e-01 1.D139 H = 10.074(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.2160e-03 1.D139 N = 128.09(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.9708e-02 1.I140 C = 174.48(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.9197e-01 1.I140 CA = 65.57(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.5224e-01 1.I140 CB = 36.74(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.7865e-01 1.I140 H = 8.238(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.7528e-01 1.I140 N = 130.25(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.6858e-02 1.M141 C = 174.38(D), Expected = 176.30, Std = 2.1300, ChiSquare = 3.6737e-01 1.M141 CA = 56.40(D), Expected = 56.16, Std = 2.3400, ChiSquare = 9.1831e-01 1.M141 CB = 33.45(D), Expected = 32.90, Std = 2.2300, ChiSquare = 8.0519e-01 1.M141 H = 8.249(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.8537e-01 1.M141 HG3 = 1.079(S), Expected = 2.41, Std = 0.4000, ChiSquare = 8.7629e-04 1.M141 N = 114.95(D), Expected = 120.10, Std = 3.8800, ChiSquare = 1.8440e-01 1.E142 C = 174.35(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.2142e-01 1.E142 CA = 56.40(D), Expected = 57.42, Std = 2.1900, ChiSquare = 6.4139e-01 1.E142 CB = 33.27(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.2012e-02 1.E142 H = 8.460(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.4405e-01 1.E142 N = 122.80(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.6456e-01 1.F143 C = 169.96(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.4249e-03 1.F143 CA = 56.00(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.0984e-01 1.F143 CB = 44.06(D), Expected = 39.95, Std = 2.0400, ChiSquare = 4.3936e-02 1.F143 H = 7.856(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.4596e-01 1.F143 N = 124.09(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.1599e-01 1.L144 C = 178.87(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.6330e-01 1.L144 CA = 52.42(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.4387e-01 1.L144 CB = 42.86(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.9221e-01 1.L144 H = 8.299(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.0326e-01 1.L144 HD11 = -0.319(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4991e-05 1.L144 HD12 = -0.319(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4991e-05 1.L144 HD13 = -0.319(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.4991e-05 1.L144 HD21 = -0.548(S), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9911e-06 1.L144 HD22 = -0.548(S), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9911e-06 1.L144 HD23 = -0.548(S), Expected = 0.76, Std = 0.2800, ChiSquare = 2.9911e-06 1.L144 N = 123.12(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.7940e-01 1.G145 C = 174.71(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.2982e-01 1.G145 CA = 47.77(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.5740e-02 1.G145 H = 8.436(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.9678e-01 1.G145 N = 105.91(D), Expected = 109.91, Std = 4.2900, ChiSquare = 3.5113e-01 1.H146 C = 174.32(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.8434e-01 1.H146 CA = 56.00(D), Expected = 56.37, Std = 2.4000, ChiSquare = 8.7748e-01 1.H146 CB = 30.54(D), Expected = 29.95, Std = 2.1500, ChiSquare = 7.8376e-01 1.H146 H = 7.626(D), Expected = 8.25, Std = 0.7400, ChiSquare = 3.9909e-01 1.H146 N = 115.23(D), Expected = 119.44, Std = 4.5200, ChiSquare = 3.5164e-01 1.E147 C = 173.83(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.4178e-01 1.E147 CA = 53.48(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2005e-02 1.E147 CB = 30.10(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.8699e-01 1.E147 H = 7.481(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.5907e-01 1.E147 HB3 = 1.237(S), Expected = 2.04, Std = 0.2300, ChiSquare = 4.8067e-04 1.E147 HG3 = 1.348(S), Expected = 2.31, Std = 0.2100, ChiSquare = 4.6286e-06 1.E147 N = 123.68(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.1495e-01 1.P148 C = 175.72(D), Expected = 176.70, Std = 1.6900, ChiSquare = 5.6199e-01 1.P148 CA = 65.17(D), Expected = 63.30, Std = 1.6400, ChiSquare = 2.5418e-01 1.P148 CB = 33.17(D), Expected = 31.81, Std = 1.5400, ChiSquare = 3.7717e-01 1.R149 C = 174.60(D), Expected = 176.49, Std = 2.1600, ChiSquare = 3.8157e-01 1.R149 CA = 56.13(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.3367e-01 1.R149 CB = 30.87(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.0556e-01 1.R149 H = 8.356(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.4670e-01 1.R149 N = 115.23(D), Expected = 120.61, Std = 3.9000, ChiSquare = 1.6774e-01 1.T150 C = 173.48(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.3380e-01 1.T150 CA = 62.24(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.7360e-01 1.T150 CB = 72.74(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.8223e-02 1.T150 H = 7.669(D), Expected = 8.27, Std = 0.6200, ChiSquare = 3.3237e-01 1.T150 N = 117.09(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.8313e-01 1.I151 C = 173.66(D), Expected = 175.82, Std = 1.9500, ChiSquare = 2.6799e-01 1.I151 CA = 59.46(D), Expected = 61.59, Std = 2.7800, ChiSquare = 4.4357e-01 1.I151 CB = 44.47(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.8296e-03 1.I151 H = 8.818(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.3192e-01 1.I151 N = 119.33(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.3056e-01 1.H152 C = 173.72(D), Expected = 175.19, Std = 2.1400, ChiSquare = 4.9214e-01 1.H152 CA = 54.81(D), Expected = 56.37, Std = 2.4000, ChiSquare = 5.1569e-01 1.H152 CB = 33.92(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.4818e-02 1.H152 H = 8.424(D), Expected = 8.25, Std = 0.7400, ChiSquare = 8.1410e-01 1.H152 N = 117.16(D), Expected = 119.44, Std = 4.5200, ChiSquare = 6.1396e-01 1.G153 C = 173.03(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.0263e-01 1.G153 CA = 44.84(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.3004e-01 1.G153 H = 8.343(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.9677e-01 1.G153 N = 110.20(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4611e-01 1.T154 C = 173.53(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.5221e-01 1.T154 CA = 62.24(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.7360e-01 1.T154 CB = 72.34(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.1223e-01 1.T154 H = 7.986(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.4691e-01 1.T154 N = 116.24(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.1484e-01 1.V155 C = 172.74(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.4617e-01 1.V155 CA = 59.85(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.8697e-01 1.V155 CB = 35.42(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.4845e-01 1.V155 H = 7.580(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.1731e-01 1.V155 N = 119.19(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.1216e-01 1.H156 C = 174.73(D), Expected = 175.19, Std = 2.1400, ChiSquare = 8.2980e-01 1.H156 CA = 53.74(D), Expected = 56.37, Std = 2.4000, ChiSquare = 2.7315e-01 1.H156 CB = 35.55(D), Expected = 29.95, Std = 2.1500, ChiSquare = 9.1968e-03 1.H156 H = 8.893(D), Expected = 8.25, Std = 0.7400, ChiSquare = 3.8489e-01 1.H156 N = 120.08(D), Expected = 119.44, Std = 4.5200, ChiSquare = 8.8740e-01 1.G157 C = 170.34(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.6493e-02 1.G157 CA = 43.78(D), Expected = 45.33, Std = 1.4200, ChiSquare = 2.7503e-01 1.G157 H = 6.797(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.7057e-02 1.G157 N = 109.35(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.9614e-01 1.P158 C = 175.16(D), Expected = 176.70, Std = 1.6900, ChiSquare = 3.6217e-01 1.P158 CA = 63.84(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.4195e-01 1.P158 CB = 30.51(D), Expected = 31.81, Std = 1.5400, ChiSquare = 3.9858e-01 1.G159 C = 172.61(D), Expected = 174.04, Std = 1.9400, ChiSquare = 4.6105e-01 1.G159 CA = 44.58(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.9738e-01 1.G159 H = 8.205(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.5524e-01 1.G159 N = 116.63(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.1725e-01 1.Y160 C = 174.19(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.2548e-01 1.Y160 CA = 53.35(D), Expected = 58.02, Std = 2.6400, ChiSquare = 7.6904e-02 1.Y160 CB = 35.19(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.5032e-02 1.Y160 H = 7.661(D), Expected = 8.37, Std = 0.7500, ChiSquare = 3.4449e-01 1.Y160 N = 119.77(D), Expected = 120.79, Std = 4.6900, ChiSquare = 8.2783e-01 1.S161 C = 177.27(D), Expected = 174.53, Std = 1.7300, ChiSquare = 1.1324e-01 1.S161 CA = 55.87(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.0281e-01 1.S161 CB = 67.69(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.3223e-02 1.S161 H = 7.168(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.0346e-02 1.S161 N = 111.69(D), Expected = 116.30, Std = 3.9500, ChiSquare = 2.4317e-01 1.G162 C = 177.57(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.8822e-02 1.G162 CA = 46.70(D), Expected = 45.33, Std = 1.4200, ChiSquare = 3.3465e-01 1.G162 H = 11.453(S), Expected = 8.34, Std = 0.7400, ChiSquare = 2.5906e-05 1.G162 N = 116.51(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.2394e-01 1.S163 C = 175.05(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.6374e-01 1.S163 CA = 60.92(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.6765e-01 1.S163 CB = 62.78(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.1590e-01 1.K164 C = 175.93(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.9599e-01 1.K164 CA = 55.34(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.0499e-01 1.K164 CB = 31.97(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.4735e-01 1.K164 H = 7.663(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.8413e-01 1.K164 N = 120.13(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.0212e-01 1.G165 C = 173.42(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.4928e-01 1.G165 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G165 H = 7.307(D), Expected = 8.34, Std = 0.7400, ChiSquare = 1.6273e-01 1.G165 N = 105.27(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.7944e-01 1.I166 C = 176.21(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.4148e-01 1.I166 CA = 62.38(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.7628e-01 1.I166 CB = 36.73(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.7607e-01 1.I166 H = 8.121(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.4479e-01 1.I166 N = 121.50(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.8310e-01 1.T167 C = 171.21(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.9655e-02 1.T167 CA = 59.32(D), Expected = 62.15, Std = 2.7200, ChiSquare = 2.9814e-01 1.T167 CB = 71.14(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.7759e-01 1.T167 H = 7.970(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.2848e-01 1.T167 N = 125.09(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.2970e-02 1.R168 C = 172.73(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.1729e-02 1.R168 CA = 56.13(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.3367e-01 1.R168 CB = 33.93(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.4681e-02 1.R168 H = 8.143(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.7157e-01 1.R168 HB3 = 0.841(S), Expected = 1.78, Std = 0.2800, ChiSquare = 7.9776e-04 1.R168 N = 127.14(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.4060e-02 1.A169 C = 176.69(D), Expected = 177.80, Std = 2.1800, ChiSquare = 6.1063e-01 1.A169 CA = 49.89(D), Expected = 53.16, Std = 2.0600, ChiSquare = 1.1243e-01 1.A169 CB = 21.33(D), Expected = 18.90, Std = 1.8500, ChiSquare = 1.8901e-01 1.A169 H = 7.756(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.5930e-01 1.A169 N = 124.89(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.5368e-01 1.Y170 C = 173.25(D), Expected = 175.39, Std = 1.8900, ChiSquare = 2.5752e-01 1.Y170 CA = 57.60(D), Expected = 58.02, Std = 2.6400, ChiSquare = 8.7360e-01 1.Y170 CB = 40.49(D), Expected = 39.16, Std = 2.2300, ChiSquare = 5.5090e-01 1.Y170 H = 8.719(D), Expected = 8.37, Std = 0.7500, ChiSquare = 6.4169e-01 1.Y170 N = 122.79(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.6979e-01 1.T171 C = 173.05(D), Expected = 174.60, Std = 1.8000, ChiSquare = 3.8918e-01 1.T171 CA = 60.12(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.5547e-01 1.T171 CB = 71.01(D), Expected = 69.64, Std = 1.7000, ChiSquare = 4.2031e-01 1.T171 H = 7.265(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.0502e-01 1.T171 N = 123.40(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.2732e-01 1.L172 C = 174.63(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.6288e-01 1.L172 CA = 53.08(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.4487e-01 1.L172 CB = 43.01(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.3078e-01 1.L172 H = 8.480(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.8916e-01 1.L172 HD21 = -0.179(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9776e-04 1.L172 HD22 = -0.179(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9776e-04 1.L172 HD23 = -0.179(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9776e-04 1.L172 N = 126.41(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.7640e-01 1.P173 C = 176.08(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.1372e-01 1.P173 CA = 62.38(D), Expected = 63.30, Std = 1.6400, ChiSquare = 5.7481e-01 1.P173 CB = 32.23(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.8506e-01 1.E174 C = 177.55(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.6888e-01 1.E174 CA = 57.99(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.9465e-01 1.E174 CB = 29.88(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.1776e-01 1.E174 H = 8.243(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.7366e-01 1.E174 N = 119.41(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.3001e-01 1.G175 C = 174.00(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.8355e-01 1.G175 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G175 H = 8.570(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.5594e-01 1.G175 N = 108.91(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.1568e-01 1.V176 C = 173.48(D), Expected = 175.69, Std = 2.0300, ChiSquare = 2.7630e-01 1.V176 CA = 58.66(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.0891e-01 1.V176 CB = 32.20(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0968e-01 1.V176 H = 6.861(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.4149e-02 1.V176 N = 114.70(D), Expected = 121.02, Std = 4.9600, ChiSquare = 2.0259e-01 1.P177 C = 176.91(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.0111e-01 1.P177 CA = 63.17(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.3682e-01 1.P177 CB = 32.48(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.6352e-01 1.D178 C = 177.18(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.6354e-01 1.D178 CA = 53.08(D), Expected = 54.52, Std = 2.1000, ChiSquare = 4.9289e-01 1.D178 CB = 40.08(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.1045e-01 1.D178 H = 9.029(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.2008e-01 1.D178 N = 121.41(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.7138e-01 1.F179 C = 175.37(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.5507e-01 1.F179 CA = 61.71(D), Expected = 58.25, Std = 2.7300, ChiSquare = 2.0501e-01 1.F179 CB = 38.12(D), Expected = 39.95, Std = 2.0400, ChiSquare = 3.6969e-01 1.F179 H = 7.371(D), Expected = 8.42, Std = 0.7400, ChiSquare = 1.5632e-01 1.F179 N = 112.95(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.4073e-02 1.T180 C = 175.60(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.7851e-01 1.T180 CA = 60.52(D), Expected = 62.15, Std = 2.7200, ChiSquare = 5.4900e-01 1.T180 CB = 70.38(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.6335e-01 1.T180 H = 9.681(D), Expected = 8.27, Std = 0.6200, ChiSquare = 2.2858e-02 1.T180 N = 111.12(D), Expected = 115.70, Std = 5.0500, ChiSquare = 3.6444e-01 1.E181 C = 176.12(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.0106e-01 1.E181 CA = 57.06(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.6943e-01 1.E181 CB = 32.41(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.0347e-01 1.E181 H = 7.359(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.0779e-01 1.E181 N = 122.07(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.0564e-01 1.D182 C = 174.25(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.2234e-01 1.D182 CA = 51.49(D), Expected = 54.52, Std = 2.1000, ChiSquare = 1.4906e-01 1.D182 CB = 44.07(D), Expected = 40.70, Std = 1.6700, ChiSquare = 4.3595e-02 1.D182 H = 7.822(D), Expected = 8.33, Std = 0.5700, ChiSquare = 3.7281e-01 1.D182 N = 115.31(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.9689e-01 1.F183 C = 176.14(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.6024e-01 1.F183 CA = 59.06(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.6669e-01 1.F183 CB = 41.07(D), Expected = 39.95, Std = 2.0400, ChiSquare = 5.8299e-01 1.F183 H = 9.005(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.2921e-01 1.F183 N = 116.20(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.8275e-01 1.H184 C = 171.19(D), Expected = 175.19, Std = 2.1400, ChiSquare = 6.1601e-02 1.H184 CA = 54.94(D), Expected = 56.37, Std = 2.4000, ChiSquare = 5.5129e-01 1.H184 CB = 32.17(D), Expected = 29.95, Std = 2.1500, ChiSquare = 3.0181e-01 1.H184 H = 8.418(D), Expected = 8.25, Std = 0.7400, ChiSquare = 8.2040e-01 1.H184 N = 117.06(D), Expected = 119.44, Std = 4.5200, ChiSquare = 5.9851e-01 1.V185 C = 173.76(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.4174e-01 1.V185 CA = 61.98(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.6936e-01 1.V185 CB = 33.44(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.8300e-01 1.V185 H = 8.846(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.3357e-01 1.V185 N = 121.61(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.0531e-01 1.F186 C = 174.68(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.0374e-01 1.F186 CA = 56.00(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.0984e-01 1.F186 CB = 43.13(D), Expected = 39.95, Std = 2.0400, ChiSquare = 1.1904e-01 1.F186 H = 8.922(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.9753e-01 1.F186 N = 124.96(D), Expected = 120.69, Std = 4.1800, ChiSquare = 3.0700e-01 1.G187 C = 172.12(D), Expected = 174.04, Std = 1.9400, ChiSquare = 3.2233e-01 1.G187 CA = 46.57(D), Expected = 45.33, Std = 1.4200, ChiSquare = 3.8253e-01 1.G187 H = 7.953(D), Expected = 8.34, Std = 0.7400, ChiSquare = 6.0099e-01 1.G187 N = 109.11(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.5207e-01 1.I188 C = 175.18(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.4276e-01 1.I188 CA = 58.53(D), Expected = 61.59, Std = 2.7800, ChiSquare = 2.7102e-01 1.I188 CB = 42.61(D), Expected = 38.58, Std = 2.0900, ChiSquare = 5.3827e-02 1.I188 H = 8.246(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.8427e-01 1.I188 N = 107.99(D), Expected = 121.60, Std = 4.7200, ChiSquare = 3.9331e-03 1.V189 C = 173.25(D), Expected = 175.69, Std = 2.0300, ChiSquare = 2.2937e-01 1.V189 CA = 62.64(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5803e-01 1.V189 CB = 32.10(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.6937e-01 1.V189 H = 9.024(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.0123e-01 1.V189 N = 120.76(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.5819e-01 1.W190 C = 173.61(D), Expected = 176.10, Std = 1.8900, ChiSquare = 1.8768e-01 1.W190 CA = 53.88(D), Expected = 57.71, Std = 2.6500, ChiSquare = 1.4838e-01 1.W190 CB = 30.90(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.3544e-01 1.W190 H = 9.065(D), Expected = 8.35, Std = 0.8400, ChiSquare = 3.9466e-01 1.W190 HE1 = 10.060(D), Expected = 10.13, Std = 0.5300, ChiSquare = 8.9492e-01 1.W190 N = 130.38(D), Expected = 121.87, Std = 4.5800, ChiSquare = 6.3158e-02 1.W190 NE1 = 125.64(D), Expected = 129.48, Std = 2.5600, ChiSquare = 1.3361e-01 1.Y191 C = 173.74(D), Expected = 175.39, Std = 1.8900, ChiSquare = 3.8265e-01 1.Y191 CA = 56.13(D), Expected = 58.02, Std = 2.6400, ChiSquare = 4.7405e-01 1.Y191 CB = 37.98(D), Expected = 39.16, Std = 2.2300, ChiSquare = 5.9670e-01 1.Y191 H = 9.544(D), Expected = 8.37, Std = 0.7500, ChiSquare = 1.1750e-01 1.Y191 N = 123.36(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.8371e-01 1.P192 C = 175.75(D), Expected = 176.70, Std = 1.6900, ChiSquare = 5.7403e-01 1.P192 CA = 65.57(D), Expected = 63.30, Std = 1.6400, ChiSquare = 1.6631e-01 1.P192 CB = 31.41(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.9506e-01 1.D193 C = 175.84(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.4743e-01 1.D193 CA = 52.15(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.5908e-01 1.D193 CB = 41.38(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.8387e-01 1.D193 H = 8.155(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.5883e-01 1.D193 N = 109.74(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.8793e-03 1.K194 C = 172.15(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.5515e-02 1.K194 CA = 57.33(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.2760e-01 1.K194 CB = 34.75(D), Expected = 32.83, Std = 1.8800, ChiSquare = 3.0712e-01 1.K194 H = 7.880(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.9525e-01 1.K194 N = 120.05(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.8710e-01 1.I195 C = 174.23(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.1485e-01 1.I195 CA = 60.65(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.3527e-01 1.I195 CB = 41.50(D), Expected = 38.58, Std = 2.0900, ChiSquare = 1.6237e-01 1.I195 H = 8.931(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.4462e-01 1.I195 HG21 = -0.536(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.0872e-06 1.I195 HG22 = -0.536(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.0872e-06 1.I195 HG23 = -0.536(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.0872e-06 1.I195 N = 123.67(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.6098e-01 1.K196 C = 174.84(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.2939e-01 1.K196 CA = 55.21(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.6879e-01 1.K196 CB = 36.37(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.9703e-02 1.K196 H = 8.830(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.4053e-01 1.K196 HE3 = 2.271(S), Expected = 2.93, Std = 0.2000, ChiSquare = 9.8422e-04 1.K196 N = 123.17(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.2481e-01 1.W197 C = 175.77(D), Expected = 176.10, Std = 1.8900, ChiSquare = 8.6139e-01 1.W197 CA = 57.99(D), Expected = 57.71, Std = 2.6500, ChiSquare = 9.1585e-01 1.W197 CB = 35.15(D), Expected = 30.16, Std = 2.1900, ChiSquare = 2.2694e-02 1.W197 H = 8.825(D), Expected = 8.35, Std = 0.8400, ChiSquare = 5.7175e-01 1.W197 HE1 = 10.144(D), Expected = 10.13, Std = 0.5300, ChiSquare = 9.7893e-01 1.W197 N = 124.81(D), Expected = 121.87, Std = 4.5800, ChiSquare = 5.2092e-01 1.W197 NE1 = 128.73(D), Expected = 129.48, Std = 2.5600, ChiSquare = 7.6955e-01 1.Y198 C = 174.48(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.3017e-01 1.Y198 CA = 55.60(D), Expected = 58.02, Std = 2.6400, ChiSquare = 3.5932e-01 1.Y198 CB = 42.07(D), Expected = 39.16, Std = 2.2300, ChiSquare = 1.9192e-01 1.Y198 H = 9.033(D), Expected = 8.37, Std = 0.7500, ChiSquare = 3.7670e-01 1.Y198 N = 116.45(D), Expected = 120.79, Std = 4.6900, ChiSquare = 3.5477e-01 1.V199 C = 176.36(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.4136e-01 1.V199 CA = 59.19(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.7915e-01 1.V199 CB = 34.06(D), Expected = 32.66, Std = 1.9100, ChiSquare = 4.6357e-01 1.V199 H = 8.443(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.2938e-01 1.V199 N = 118.82(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.5737e-01 1.D200 C = 176.07(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.4767e-01 1.D200 CA = 55.87(D), Expected = 54.52, Std = 2.1000, ChiSquare = 5.2032e-01 1.D200 CB = 39.48(D), Expected = 40.70, Std = 1.6700, ChiSquare = 4.6506e-01 1.D200 H = 10.064(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.3493e-03 1.D200 N = 126.82(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.4706e-01 1.G201 C = 173.38(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.3370e-01 1.G201 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G201 H = 7.071(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.6370e-02 1.G201 N = 102.25(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.4173e-02 1.T202 C = 173.90(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.9736e-01 1.T202 CA = 62.51(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.9471e-01 1.T202 CB = 70.35(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.7620e-01 1.T202 H = 8.440(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.8394e-01 1.T202 N = 118.82(D), Expected = 115.70, Std = 5.0500, ChiSquare = 5.3669e-01 1.F203 C = 177.36(D), Expected = 175.49, Std = 2.1300, ChiSquare = 3.7998e-01 1.F203 CA = 58.26(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.9708e-01 1.F203 CB = 39.56(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.4839e-01 1.F203 H = 8.709(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.9614e-01 1.F203 N = 127.08(D), Expected = 120.69, Std = 4.1800, ChiSquare = 1.2634e-01 1.Y204 C = 173.07(D), Expected = 175.39, Std = 1.8900, ChiSquare = 2.1963e-01 1.Y204 CA = 56.27(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.0741e-01 1.Y204 CB = 41.63(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.6802e-01 1.Y204 H = 8.403(D), Expected = 8.37, Std = 0.7500, ChiSquare = 9.6490e-01 1.Y204 N = 116.88(D), Expected = 120.79, Std = 4.6900, ChiSquare = 4.0446e-01 1.H205 C = 173.56(D), Expected = 175.19, Std = 2.1400, ChiSquare = 4.4625e-01 1.H205 CA = 53.61(D), Expected = 56.37, Std = 2.4000, ChiSquare = 2.5014e-01 1.H205 CB = 33.85(D), Expected = 29.95, Std = 2.1500, ChiSquare = 6.9685e-02 1.H205 H = 7.305(D), Expected = 8.25, Std = 0.7400, ChiSquare = 2.0159e-01 1.H205 N = 119.51(D), Expected = 119.44, Std = 4.5200, ChiSquare = 9.8764e-01 1.E206 C = 173.50(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.0404e-01 1.E206 CA = 55.74(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.4301e-01 1.E206 CB = 33.44(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.7023e-02 1.E206 HA = 5.745(S), Expected = 4.26, Std = 0.4300, ChiSquare = 5.5339e-04 1.V207 C = 174.46(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.4457e-01 1.V207 CA = 60.92(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.0784e-01 1.V207 CB = 35.78(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.0236e-01 1.V207 H = 8.940(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.5993e-01 1.V207 N = 123.24(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.5446e-01 1.T208 C = 173.41(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.0854e-01 1.T208 CA = 58.92(D), Expected = 62.15, Std = 2.7200, ChiSquare = 2.3503e-01 1.T208 CB = 71.94(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.7607e-01 1.T208 H = 8.021(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.8797e-01 1.T208 N = 114.46(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.0603e-01 1.K209 C = 177.07(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.6604e-01 1.K209 CA = 59.32(D), Expected = 56.84, Std = 2.2500, ChiSquare = 2.7037e-01 1.K209 CB = 33.54(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.0568e-01 1.K209 H = 7.369(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.8362e-01 1.K209 HB3 = -0.242(S), Expected = 1.78, Std = 0.2600, ChiSquare = 7.4310e-15 1.K209 N = 123.17(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.2481e-01 1.E210 C = 179.05(D), Expected = 176.93, Std = 2.1100, ChiSquare = 3.1502e-01 1.E210 CA = 59.72(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.9361e-01 1.E210 CB = 29.17(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.2475e-01 1.E210 H = 8.274(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.1384e-01 1.E210 N = 116.69(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.7826e-01 1.Q211 C = 178.41(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.0272e-01 1.Q211 CA = 58.53(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.8313e-01 1.Q211 CB = 28.39(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.1854e-01 1.Q211 H = 7.740(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.3882e-01 1.Q211 HE21 = 7.037(D), Expected = 7.17, Std = 0.4600, ChiSquare = 7.7248e-01 1.Q211 HE22 = 5.822(D), Expected = 7.07, Std = 0.4900, ChiSquare = 1.0867e-02 1.Q211 N = 120.16(D), Expected = 119.92, Std = 4.0100, ChiSquare = 9.5228e-01 1.Q211 NE2 = 112.07(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.0592e-01 1.V212 C = 178.43(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.7709e-01 1.V212 CA = 66.89(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.4687e-01 1.V212 CB = 32.77(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.5407e-01 1.V212 H = 7.607(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.3606e-01 1.V212 N = 119.81(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.0727e-01 1.E213 C = 181.88(A), Expected = 176.93, Std = 2.1100, ChiSquare = 1.8978e-02 1.E213 CA = 59.19(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.1896e-01 1.E213 CB = 28.88(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.1780e-01 1.E213 H = 8.687(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.6946e-01 1.E213 N = 118.99(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.4606e-01 1.A214 C = 179.71(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.8095e-01 1.A214 CA = 54.67(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.6355e-01 1.A214 CB = 17.88(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.8139e-01 1.A214 H = 8.149(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3226e-01 1.A214 N = 123.18(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.8922e-01 1.M215 C = 175.14(D), Expected = 176.30, Std = 2.1300, ChiSquare = 5.8603e-01 1.M215 CA = 56.67(D), Expected = 56.16, Std = 2.3400, ChiSquare = 8.2747e-01 1.M215 CB = 34.51(D), Expected = 32.90, Std = 2.2300, ChiSquare = 4.7031e-01 1.M215 H = 7.275(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.0066e-01 1.M215 N = 115.08(D), Expected = 120.10, Std = 3.8800, ChiSquare = 1.9573e-01 1.G216 C = 173.78(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.9339e-01 1.G216 CA = 44.31(D), Expected = 45.33, Std = 1.4200, ChiSquare = 4.7257e-01 1.G216 H = 7.668(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.6382e-01 1.G216 N = 104.08(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.7415e-01 1.Y217 C = 174.20(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.2894e-01 1.Y217 CA = 54.41(D), Expected = 58.02, Std = 2.6400, ChiSquare = 1.7149e-01 1.Y217 CB = 41.70(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.5470e-01 1.Y217 H = 7.152(D), Expected = 8.37, Std = 0.7500, ChiSquare = 1.0438e-01 1.Y217 N = 119.18(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.3138e-01 1.E218 C = 176.61(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.7946e-01 1.E218 CA = 55.34(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.4223e-01 1.E218 CB = 31.93(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.1208e-01 1.E218 H = 8.524(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.6293e-01 1.E218 N = 118.72(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.9430e-01 1.W219 C = 176.03(D), Expected = 176.10, Std = 1.8900, ChiSquare = 9.7046e-01 1.W219 CA = 57.99(D), Expected = 57.71, Std = 2.6500, ChiSquare = 9.1585e-01 1.W219 CB = 31.30(D), Expected = 30.16, Std = 2.1900, ChiSquare = 6.0268e-01 1.W219 H = 9.742(D), Expected = 8.35, Std = 0.8400, ChiSquare = 9.7491e-02 1.W219 HE1 = 10.693(D), Expected = 10.13, Std = 0.5300, ChiSquare = 2.8812e-01 1.W219 N = 127.78(D), Expected = 121.87, Std = 4.5800, ChiSquare = 1.9691e-01 1.W219 NE1 = 130.38(D), Expected = 129.48, Std = 2.5600, ChiSquare = 7.2517e-01 1.V220 C = 174.38(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.1872e-01 1.V220 CA = 60.12(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.3756e-01 1.V220 CB = 31.04(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.9634e-01 1.V220 H = 5.205(S), Expected = 8.29, Std = 0.7100, ChiSquare = 1.3923e-05 1.V220 HG21 = -0.202(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.7281e-04 1.V220 HG22 = -0.202(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.7281e-04 1.V220 HG23 = -0.202(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.7281e-04 1.V220 N = 115.08(D), Expected = 121.02, Std = 4.9600, ChiSquare = 2.3108e-01 1.F221 C = 173.31(D), Expected = 175.49, Std = 2.1300, ChiSquare = 3.0608e-01 1.F221 CA = 57.46(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.7229e-01 1.F221 CB = 37.75(D), Expected = 39.95, Std = 2.0400, ChiSquare = 2.8084e-01 1.F221 H = 4.819(A), Expected = 8.42, Std = 0.7400, ChiSquare = 1.1376e-06 1.F221 N = 116.08(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.7008e-01 1.D222 C = 174.41(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.5850e-01 1.D222 CA = 52.68(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.8093e-01 1.D222 CB = 39.62(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.1782e-01 1.D222 H = 8.540(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.1256e-01 1.D222 N = 119.29(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.3171e-01 1.K223 C = 172.03(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.0697e-02 1.K223 CA = 54.81(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.6694e-01 1.K223 CB = 33.98(D), Expected = 32.83, Std = 1.8800, ChiSquare = 5.4073e-01 1.K223 H = 7.309(D), Expected = 8.22, Std = 0.6400, ChiSquare = 1.5461e-01 1.K223 HG2 = 1.709(D), Expected = 1.38, Std = 0.2700, ChiSquare = 2.2303e-01 1.K223 HD2 = 1.833(D), Expected = 1.61, Std = 0.2500, ChiSquare = 3.7239e-01 1.K223 N = 119.07(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.1109e-01 1.P224 C = 178.08(D), Expected = 176.70, Std = 1.6900, ChiSquare = 4.1418e-01 1.P224 CA = 62.91(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.1203e-01 1.P224 CB = 31.75(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.6892e-01 1.F225 C = 174.48(D), Expected = 175.49, Std = 2.1300, ChiSquare = 6.3537e-01 1.F225 CA = 56.80(D), Expected = 58.25, Std = 2.7300, ChiSquare = 5.9532e-01 1.F225 CB = 44.52(D), Expected = 39.95, Std = 2.0400, ChiSquare = 2.5078e-02 1.F225 H = 9.529(D), Expected = 8.42, Std = 0.7400, ChiSquare = 1.3396e-01 1.F225 N = 123.94(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.3686e-01 1.Y226 C = 173.52(D), Expected = 175.39, Std = 1.8900, ChiSquare = 3.2246e-01 1.Y226 CA = 54.81(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.2402e-01 1.Y226 CB = 39.96(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.1979e-01 1.Y226 H = 8.599(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.6011e-01 1.Y226 N = 115.42(D), Expected = 120.79, Std = 4.6900, ChiSquare = 2.5221e-01 1.I227 C = 174.36(D), Expected = 175.82, Std = 1.9500, ChiSquare = 4.5403e-01 1.I227 CA = 62.38(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.7628e-01 1.I227 CB = 41.14(D), Expected = 38.58, Std = 2.0900, ChiSquare = 2.2062e-01 1.I227 H = 7.968(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.8088e-01 1.I227 N = 118.73(D), Expected = 121.60, Std = 4.7200, ChiSquare = 5.4315e-01 1.I228 C = 174.51(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.0171e-01 1.I228 CA = 61.18(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8275e-01 1.I228 CB = 40.34(D), Expected = 38.58, Std = 2.0900, ChiSquare = 3.9973e-01 1.I228 H = 9.182(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.9408e-01 1.I228 HB = -0.446(S), Expected = 1.80, Std = 0.3100, ChiSquare = 4.3192e-13 1.I228 HD11 = -0.530(S), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1315e-05 1.I228 HD12 = -0.530(S), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1315e-05 1.I228 HD13 = -0.530(S), Expected = 0.70, Std = 0.3000, ChiSquare = 4.1315e-05 1.I228 N = 126.69(D), Expected = 121.60, Std = 4.7200, ChiSquare = 2.8086e-01 1.L229 C = 175.84(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.8874e-01 1.L229 CA = 53.61(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.5597e-01 1.L229 CB = 47.90(D), Expected = 42.37, Std = 1.8600, ChiSquare = 2.9479e-03 1.L229 H = 8.683(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.7627e-01 1.L229 N = 124.21(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.8375e-01 1.N230 C = 170.42(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.0774e-03 1.N230 CA = 54.14(D), Expected = 53.43, Std = 1.9400, ChiSquare = 7.1438e-01 1.N230 CB = 42.51(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.0547e-02 1.N230 H = 8.476(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.7046e-01 1.N230 N = 113.75(D), Expected = 119.13, Std = 4.4200, ChiSquare = 2.2353e-01 1.L231 C = 174.18(D), Expected = 176.97, Std = 2.0900, ChiSquare = 1.8190e-01 1.L231 CA = 54.54(D), Expected = 55.65, Std = 2.2100, ChiSquare = 6.1548e-01 1.L231 CB = 43.78(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.4841e-01 1.L231 H = 6.687(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.8351e-02 1.L231 N = 119.01(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.6556e-01 1.A232 C = 175.49(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.8931e-01 1.A232 CA = 51.62(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.5472e-01 1.A232 CB = 19.57(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.1723e-01 1.A232 H = 7.776(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.7977e-01 1.A232 N = 130.49(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.9744e-02 1.V233 C = 174.50(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.5774e-01 1.V233 CA = 61.71(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.0004e-01 1.V233 CB = 33.58(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.3004e-01 1.V233 H = 8.546(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.1843e-01 1.V233 N = 118.71(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.4141e-01 1.G234 C = 169.39(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.6534e-02 1.G234 CA = 43.52(D), Expected = 45.33, Std = 1.4200, ChiSquare = 2.0243e-01 1.G234 H = 9.179(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.5689e-01 1.G234 N = 112.84(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.9462e-01 1.G235 C = 176.13(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.8134e-01 1.G235 CA = 42.99(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.9376e-02 1.G235 H = 6.624(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.0399e-02 1.G235 N = 98.56(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.1525e-03 1.Y236 C = 177.47(D), Expected = 175.39, Std = 1.8900, ChiSquare = 2.7110e-01 1.Y236 CA = 59.72(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.1961e-01 1.Y236 CB = 37.19(D), Expected = 39.16, Std = 2.2300, ChiSquare = 3.7702e-01 1.Y236 H = 7.764(D), Expected = 8.37, Std = 0.7500, ChiSquare = 4.1909e-01 1.Y236 N = 119.02(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.0588e-01 1.W237 C = 173.52(D), Expected = 176.10, Std = 1.8900, ChiSquare = 1.7223e-01 1.W237 CA = 58.13(D), Expected = 57.71, Std = 2.6500, ChiSquare = 8.7407e-01 1.W237 CB = 26.32(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.9529e-02 1.W237 H = 7.884(D), Expected = 8.35, Std = 0.8400, ChiSquare = 5.7906e-01 1.W237 HE1 = 9.618(D), Expected = 10.13, Std = 0.5300, ChiSquare = 3.3403e-01 1.W237 N = 117.29(D), Expected = 121.87, Std = 4.5800, ChiSquare = 3.1731e-01 1.W237 NE1 = 128.02(D), Expected = 129.48, Std = 2.5600, ChiSquare = 5.6847e-01 1.P238 C = 178.62(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.5592e-01 1.P238 CA = 64.90(D), Expected = 63.30, Std = 1.6400, ChiSquare = 3.2926e-01 1.P238 CB = 31.42(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.0008e-01 1.P238 HG2 = 1.809(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.3679e-01 1.P238 HD3 = 1.901(S), Expected = 3.63, Std = 0.4000, ChiSquare = 1.5427e-05 1.G239 C = 170.83(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.7998e-02 1.G239 CA = 43.91(D), Expected = 45.33, Std = 1.4200, ChiSquare = 3.1731e-01 1.G239 H = 7.069(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.5876e-02 1.G239 N = 105.80(D), Expected = 109.91, Std = 4.2900, ChiSquare = 3.3804e-01 1.N240 C = 174.22(D), Expected = 175.16, Std = 1.7600, ChiSquare = 5.9328e-01 1.N240 CA = 51.22(D), Expected = 53.43, Std = 1.9400, ChiSquare = 2.5463e-01 1.N240 CB = 37.98(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.0244e-01 1.N240 H = 7.736(D), Expected = 8.37, Std = 0.6500, ChiSquare = 3.2937e-01 1.N240 N = 113.28(D), Expected = 119.13, Std = 4.4200, ChiSquare = 1.8566e-01 1.P241 C = 175.02(D), Expected = 176.70, Std = 1.6900, ChiSquare = 3.2018e-01 1.P241 CA = 63.04(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.7403e-01 1.P241 CB = 32.35(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.2585e-01 1.D242 C = 177.33(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.0322e-01 1.D242 CA = 52.42(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.1731e-01 1.D242 CB = 42.63(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.4781e-01 1.D242 H = 8.076(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.5588e-01 1.D242 N = 120.77(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.9240e-01 1.A243 C = 178.62(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.0681e-01 1.A243 CA = 54.54(D), Expected = 53.16, Std = 2.0600, ChiSquare = 5.0292e-01 1.A243 CB = 18.68(D), Expected = 18.90, Std = 1.8500, ChiSquare = 9.0534e-01 1.T244 C = 175.66(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.5594e-01 1.T244 CA = 62.24(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.7360e-01 1.T244 CB = 69.82(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.1568e-01 1.T244 H = 8.756(D), Expected = 8.27, Std = 0.6200, ChiSquare = 4.3312e-01 1.T244 N = 108.29(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.4229e-01 1.T245 C = 171.74(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.1209e-01 1.T245 CA = 63.31(D), Expected = 62.15, Std = 2.7200, ChiSquare = 6.6976e-01 1.T245 CB = 69.42(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.9703e-01 1.T245 H = 7.774(D), Expected = 8.27, Std = 0.6200, ChiSquare = 4.2371e-01 1.T245 N = 124.14(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.4665e-02 1.P246 C = 174.55(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.0331e-01 1.P246 CA = 62.51(D), Expected = 63.30, Std = 1.6400, ChiSquare = 6.3001e-01 1.P246 CB = 31.16(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.7297e-01 1.F247 C = 174.67(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.0025e-01 1.F247 CA = 56.13(D), Expected = 58.25, Std = 2.7300, ChiSquare = 4.3742e-01 1.F247 CB = 42.03(D), Expected = 39.95, Std = 2.0400, ChiSquare = 3.0791e-01 1.F247 H = 7.750(D), Expected = 8.42, Std = 0.7400, ChiSquare = 3.6525e-01 1.F247 N = 118.32(D), Expected = 120.69, Std = 4.1800, ChiSquare = 5.7072e-01 1.P248 C = 174.89(D), Expected = 176.70, Std = 1.6900, ChiSquare = 2.8417e-01 1.P248 CA = 62.91(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.1203e-01 1.P248 CB = 35.28(D), Expected = 31.81, Std = 1.5400, ChiSquare = 2.4244e-02 1.A249 C = 175.88(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.7846e-01 1.A249 CA = 50.56(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.0690e-01 1.A249 CB = 23.46(D), Expected = 18.90, Std = 1.8500, ChiSquare = 1.3706e-02 1.A249 H = 9.046(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5854e-01 1.A249 N = 127.41(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.5859e-01 1.K250 C = 174.34(D), Expected = 176.46, Std = 2.0500, ChiSquare = 3.0107e-01 1.K250 CA = 55.74(D), Expected = 56.84, Std = 2.2500, ChiSquare = 6.2492e-01 1.K250 CB = 34.85(D), Expected = 32.83, Std = 1.8800, ChiSquare = 2.8261e-01 1.K250 H = 8.442(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.2868e-01 1.K250 N = 119.50(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.8629e-01 1.M251 C = 172.81(D), Expected = 176.30, Std = 2.1300, ChiSquare = 1.0132e-01 1.M251 CA = 55.21(D), Expected = 56.16, Std = 2.3400, ChiSquare = 6.8475e-01 1.M251 CB = 35.78(D), Expected = 32.90, Std = 2.2300, ChiSquare = 1.9654e-01 1.M251 H = 9.117(D), Expected = 8.26, Std = 0.6000, ChiSquare = 1.5320e-01 1.M251 N = 125.48(D), Expected = 120.10, Std = 3.8800, ChiSquare = 1.6556e-01 1.V252 C = 174.55(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.7440e-01 1.V252 CA = 61.18(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.6892e-01 1.V252 CB = 33.43(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.8684e-01 1.V252 H = 8.329(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.5619e-01 1.V252 HA = 4.907(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.9002e-01 1.V252 HB = 1.807(D), Expected = 1.99, Std = 0.3300, ChiSquare = 5.7921e-01 1.V252 N = 126.15(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.0101e-01 1.V253 C = 175.12(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.7887e-01 1.V253 CA = 60.52(D), Expected = 62.48, Std = 3.0400, ChiSquare = 5.1910e-01 1.V253 CB = 33.02(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.5050e-01 1.V253 H = 9.947(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.9606e-02 1.V253 N = 128.26(D), Expected = 121.02, Std = 4.9600, ChiSquare = 1.4438e-01 1.D254 C = 177.79(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.3559e-01 1.D254 CA = 55.47(D), Expected = 54.52, Std = 2.1000, ChiSquare = 6.5099e-01 1.D254 CB = 42.55(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.6795e-01 1.D254 H = 9.374(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.7014e-02 1.D254 N = 124.68(D), Expected = 120.73, Std = 4.2000, ChiSquare = 3.4697e-01 1.Y255 C = 173.88(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.2432e-01 1.Y255 CA = 56.27(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.0741e-01 1.Y255 CB = 39.85(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.5700e-01 1.Y255 H = 7.225(D), Expected = 8.37, Std = 0.7500, ChiSquare = 1.2684e-01 1.Y255 N = 112.00(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.0903e-02 1.V256 C = 174.50(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.5774e-01 1.V256 CA = 62.64(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5803e-01 1.V256 CB = 35.02(D), Expected = 32.66, Std = 1.9100, ChiSquare = 2.1661e-01 1.V256 H = 8.374(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.0582e-01 1.V256 N = 117.39(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.6426e-01 1.R257 C = 173.17(D), Expected = 176.49, Std = 2.1600, ChiSquare = 1.2428e-01 1.R257 CA = 55.87(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.5406e-01 1.R257 CB = 37.17(S), Expected = 30.66, Std = 1.7700, ChiSquare = 2.3510e-04 1.R257 H = 9.935(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.7281e-03 1.R257 HD3 = 2.345(S), Expected = 3.13, Std = 0.2200, ChiSquare = 3.5947e-04 1.R257 N = 126.20(D), Expected = 120.61, Std = 3.9000, ChiSquare = 1.5176e-01 1.V258 C = 174.51(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.6105e-01 1.V258 CA = 61.05(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.3807e-01 1.V258 CB = 34.89(D), Expected = 32.66, Std = 1.9100, ChiSquare = 2.4299e-01 1.V258 H = 8.709(D), Expected = 8.29, Std = 0.7100, ChiSquare = 5.5510e-01 1.V258 N = 119.12(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.0167e-01 1.Y259 C = 175.43(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.8311e-01 1.Y259 CA = 55.87(D), Expected = 58.02, Std = 2.6400, ChiSquare = 4.1542e-01 1.Y259 CB = 43.14(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.4301e-02 1.Y259 H = 9.403(D), Expected = 8.37, Std = 0.7500, ChiSquare = 1.6841e-01 1.Y259 N = 126.03(D), Expected = 120.79, Std = 4.6900, ChiSquare = 2.6388e-01 1.S260 C = 174.62(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.5851e-01 1.S260 CA = 57.33(D), Expected = 58.57, Std = 2.1200, ChiSquare = 5.5861e-01 1.S260 CB = 66.10(D), Expected = 63.80, Std = 1.5700, ChiSquare = 1.4293e-01 1.S260 H = 9.893(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.7242e-03 1.S260 N = 114.95(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.3252e-01 1.F261 C = 174.56(D), Expected = 175.49, Std = 2.1300, ChiSquare = 6.6239e-01 1.F261 CA = 58.39(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.5910e-01 1.F261 CB = 39.86(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.6481e-01 1.F261 H = 7.345(D), Expected = 8.42, Std = 0.7400, ChiSquare = 1.4631e-01 1.F261 N = 125.45(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.5480e-01 1.V262 C = 174.07(D), Expected = 175.69, Std = 2.0300, ChiSquare = 4.2485e-01 1.V262 CA = 62.51(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.9213e-01 1.V262 CB = 33.04(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.4230e-01 1.V262 H = 7.799(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.8922e-01 1.V262 N = 125.93(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.2221e-01 1.S263 C = 172.84(D), Expected = 174.53, Std = 1.7300, ChiSquare = 3.2863e-01 1.S263 CA = 58.13(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.3558e-01 1.S263 CB = 64.33(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.3568e-01 1.S263 H = 7.337(D), Expected = 8.29, Std = 0.6200, ChiSquare = 1.2427e-01 1.S263 N = 116.33(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.9394e-01 1.G264 C = 178.47(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.2401e-02 1.G264 CA = 46.17(D), Expected = 45.33, Std = 1.4200, ChiSquare = 5.5415e-01 1.G264 H = 7.662(D), Expected = 8.34, Std = 0.7400, ChiSquare = 3.5955e-01 1.G264 N = 116.16(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.4515e-01