Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 173.158(D) CA :: 45.956(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.107(D) HA2 :: 4.030(D) HA3 :: 4.035(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.521(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.74 E 0.24 HN Overlap>> 1.A17 1.A17 C Shift Assignments>> C :: 174.753(D) CA :: 56.707(D) CB :: 32.823(D) CG :: 37.293(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.149(D) HA :: 4.373(D) HB2 :: 1.825(D) HB3 :: 1.844(D) HG2 :: 1.982(D) HG3 :: 2.104(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.267(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 174.930(D) CA :: 61.530(D) CB :: 41.259(D) CG1 :: 28.819(D) CG2 :: 17.076(D) CD1 :: 14.399(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.851(D) HA :: 4.303(D) HB :: 1.249(D) HG12 :: 1.465(D) HG13 :: 0.722(D) HG21 :: -0.019(D) HG22 :: -0.019(D) HG23 :: -0.019(D) HD11 :: 0.745(D) HD12 :: 0.745(D) HD13 :: 0.745(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.728(D) Ave N Shift Values>> N :: 121.46(4.28) 1.F5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.48 Y 0.35 C 0.16 C Shift Assignments>> C :: 174.350(D) CA :: 56.806(D) CB :: 40.968(D) CD1 :: 131.550(D) CD2 :: 131.550(D) CE1 :: 130.899(D) CE2 :: 130.899(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.897(D) HA :: 4.635(D) HB2 :: 2.789(D) HB3 :: 2.926(D) HD1 :: 7.169(D) HD2 :: 7.169(D) HE1 :: 7.313(D) HE2 :: 7.313(D) HZ :: 7.286(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 127.831(D) Ave N Shift Values>> N :: 120.45(4.18) 1.Y6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 175.521(D) CA :: 60.261(D) CB :: 39.918(D) CD1 :: 131.704(D) CD2 :: 131.704(D) CE1 :: 117.641(D) CE2 :: 117.641(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.454(D) HA :: 4.761(D) HB2 :: 2.699(D) HB3 :: 2.852(D) HD1 :: 6.854(D) HD2 :: 6.854(D) HE1 :: 6.409(D) HE2 :: 6.409(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.341(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.2 G 0.1 A 0.04 C Shift Assignments>> CA :: 52.640(D) CB :: 42.923(D) CG :: 26.276(D) CD1 :: 23.841(D) CD2 :: 26.527(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.190(D) HA :: 4.841(D) HB2 :: 1.342(D) HB3 :: 1.566(D) HG :: 1.566(D) HD11 :: 0.615(D) HD12 :: 0.615(D) HD13 :: 0.615(D) HD21 :: 0.445(D) HD22 :: 0.445(D) HD23 :: 0.445(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.189(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.54 P 0.43 S 0.01 C Shift Assignments>> C :: 177.433(D) CA :: 64.813(D) CB :: 33.579(D) CG :: 27.919(D) CD :: 52.123(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.734(D) HB2 :: 2.018(D) HB3 :: 2.255(D) HG2 :: 1.908(D) HG3 :: 2.017(D) HD2 :: 3.276(D) HD3 :: 3.848(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.N9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.41 D 0.25 L 0.08 F 0.08 C 0.07 Y 0.07 C Shift Assignments>> C :: 175.965(D) CA :: 53.346(D) CB :: 39.479(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.714(D) HA :: 4.982(D) HB2 :: 2.940(D) HB3 :: 2.822(D) HD21 :: 7.124(D) HD22 :: 7.433(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 113.479(D) ND2 :: 115.971(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 L 0.43 G 0.03 A 0.02 C Shift Assignments>> C :: 175.729(D) CA :: 55.459(D) CB :: 42.683(D) CG :: 28.826(D) CD1 :: 25.946(D) CD2 :: 23.438(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.075(D) HA :: 4.451(D) HB2 :: 1.515(D) HB3 :: 1.650(D) HG :: 1.715(D) HD11 :: 0.762(D) HD12 :: 0.762(D) HD13 :: 0.762(D) HD21 :: 0.676(D) HD22 :: 0.676(D) HD23 :: 0.676(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.093(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.68 C 0.12 D 0.07 Y 0.04 F 0.03 E 0.01 L 0.01 HN Overlap>> 2.Y5 2.Y5 C Shift Assignments>> CA :: 51.990(D) CB :: 37.823(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.793(D) HA :: 4.816(D) HB2 :: 2.790(D) HB3 :: 3.100(D) HD21 :: 7.119(D) HD22 :: 7.652(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.080(D) ND2 :: 113.590(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.71 P 0.27 C Shift Assignments>> C :: 177.286(D) CA :: 67.330(D) CB :: 30.832(D) CG :: 29.316(D) CD :: 50.311(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.832(D) HB2 :: 1.291(D) HB3 :: 0.918(D) HG2 :: 1.566(D) HG3 :: 1.693(D) HD2 :: 3.390(D) HD3 :: 3.398(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.D13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.23 K 0.13 C 0.11 I 0.09 L 0.08 D 0.04 C Shift Assignments>> C :: 179.704(D) CA :: 58.766(D) CB :: 41.029(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.057(D) HA :: 4.625(D) HB2 :: 2.795(D) HB3 :: 2.754(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.566(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Q14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 E 0.24 K 0.17 Q 0.17 I 0.06 C Shift Assignments>> C :: 180.083(D) CA :: 59.094(D) CB :: 29.271(D) CG :: 35.019(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.209(D) HA :: 4.144(D) HB2 :: 1.743(D) HB3 :: 2.460(D) HG2 :: 2.737(D) HG3 :: 2.416(D) HE21 :: 8.240(D) HE22 :: 7.752(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.247(D) NE2 :: 114.162(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 L 0.32 G 0.14 C Shift Assignments>> CA :: 58.062 CB :: 43.594(D) CG :: 27.040(D) CD1 :: 24.477(D) CD2 :: 27.065(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.200(D) HA :: 3.999(D) HB2 :: 1.347(D) HB3 :: 0.778(D) HG :: 1.367(D) HD11 :: 0.584(D) HD12 :: 0.584(D) HD13 :: 0.584(D) HD21 :: 0.405(D) HD22 :: 0.405(D) HD23 :: 0.405(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.328(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.17 C 0.13 T 0.13 V 0.12 S 0.1 F 0.09 Y 0.09 E 0.03 K 0.02 H 0.02 Q 0.01 P 0.01 C Shift Assignments>> C :: 176.784(D) CA :: 60.451 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) 1.A17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.69 I 0.12 C 0.11 V 0.04 L 0.01 HN Overlap>> 1.E3 1.E3 C Shift Assignments>> C :: 180.063(D) CA :: 55.957(D) CB :: 18.841(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.083(D) HA :: 4.352(D) HB1 :: 1.616(D) HB2 :: 1.616(D) HB3 :: 1.616(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.286(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.54 C 0.45 C Shift Assignments>> C :: 176.710(D) CA :: 62.248(D) CB :: 39.135(D) CD1 :: 130.716(D) CD2 :: 130.716(D) CE1 :: 129.664(D) CE2 :: 129.664(D) CZ :: 127.053(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.904(D) HA :: 4.383(D) HB2 :: 3.077(D) HB3 :: 3.072(D) HD1 :: 6.415(D) HD2 :: 6.415(D) HE1 :: 6.485(D) HE2 :: 6.485(D) HZ :: 6.711(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.422(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.42 F 0.39 C 0.18 C Shift Assignments>> C :: 179.984(D) CA :: 64.822(D) CB :: 39.037(D) CD1 :: 132.233 CD2 :: 132.233 CE1 :: 130.542 CE2 :: 130.542 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.434(D) HA :: 3.989(D) HB2 :: 3.049(D) HB3 :: 3.391(D) HD1 :: 7.803(D) HD2 :: 7.803(D) HE1 :: 7.387(D) HE2 :: 7.387(D) HZ :: 7.967 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.542(D) Ave N Shift Values>> N :: 120.45(4.18) 1.H20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.31 P 0.27 C 0.25 I 0.07 E 0.03 H 0.02 K 0.02 Q 0.01 C Shift Assignments>> C :: 177.673(D) CA :: 62.046(D) CB :: 31.010(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.545(D) HA :: 4.356(D) HB2 :: 3.229(D) HB3 :: 3.368(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.462(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 176.661(D) CA :: 63.792(D) CB :: 63.653(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.434(D) HA :: 4.315(D) HB2 :: 3.950(D) HB3 :: 4.050(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.368(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.87 C 0.12 HN Overlap>> 1.N31 1.N31 C Shift Assignments>> C :: 176.393(D) CA :: 65.550(D) CB :: 32.004(D) CG1 :: 22.384(D) CG2 :: 22.720(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.982(D) HA :: 3.520(D) HB :: 1.773(D) HG11 :: 0.531(D) HG12 :: 0.531(D) HG13 :: 0.531(D) HG21 :: 0.648(D) HG22 :: 0.648(D) HG23 :: 0.648(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.459(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 V 0.15 E 0.15 H 0.12 K 0.08 Q 0.07 I 0.05 P 0.02 C Shift Assignments>> C :: 177.148(D) CA :: 60.014(D) CB :: 30.824(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.215(D) HA :: 4.307(D) HB2 :: 3.447(D) HB3 :: 3.365(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.882(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.27 L 0.19 F 0.18 Y 0.13 D 0.1 C 0.08 I 0.02 C Shift Assignments>> C :: 176.993(D) CA :: 57.343(D) CB :: 41.823(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.193(D) HA :: 4.438(D) HB2 :: 2.763(D) HB3 :: 2.763(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.715(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 N 0.21 L 0.19 K 0.05 C 0.05 F 0.05 Y 0.03 C Shift Assignments>> CA :: 52.328(D) CB :: 41.150(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.544(D) HA :: 4.969(D) HB2 :: 2.990(D) HB3 :: 2.498(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.594(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 180.064(D) CA :: 65.302(D) CG :: 28.034(D) CD :: 50.815(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.536(D) HG2 :: 2.176(D) HG3 :: 2.091(D) HD2 :: 3.581(D) HD3 :: 3.800(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.S27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.168(D) CA :: 62.127(D) CB :: 63.412(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.383(D) HA :: 4.465(D) HB2 :: 4.092(D) HB3 :: 4.093(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.895(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Q28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.25 C 0.25 E 0.16 C Shift Assignments>> C :: 176.451(D) CA :: 55.702(D) CB :: 29.281(D) CG :: 34.503(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.872(D) HA :: 4.716(D) HB2 :: 2.653(D) HB3 :: 1.946(D) HG2 :: 2.310(D) HG3 :: 2.472(D) HE21 :: 6.872(D) HE22 :: 7.710(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.756(D) NE2 :: 114.658(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.74 T 0.25 C Shift Assignments>> C :: 174.588 CA :: 64.619(D) CB :: 63.946(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.847(D) HA :: 3.883(D) HB2 :: 3.928(D) HB3 :: 4.006(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.384(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.48 I 0.29 C 0.13 V 0.06 L 0.01 C Shift Assignments>> C :: 180.907(D) CA :: 56.602(D) CB :: 18.575(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.659 HA :: 4.120(D) HB1 :: 1.476(D) HB2 :: 1.476(D) HB3 :: 1.476(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.702 Ave N Shift Values>> N :: 123.23(3.54) 1.N31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 F 0.24 C 0.16 D 0.09 N 0.07 I 0.06 L 0.05 E 0.02 HN Overlap>> 1.V22 1.V22 C Shift Assignments>> C :: 177.938(D) CA :: 56.728(D) CB :: 38.896(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.019(D) HA :: 4.559(D) HB2 :: 2.916(D) HB3 :: 2.917(D) HD21 :: 7.037(D) HD22 :: 7.800(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.375(D) ND2 :: 113.662(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 L 0.33 G 0.03 K 0.01 C Shift Assignments>> C :: 180.634(D) CA :: 58.697(D) CB :: 42.565(D) CG :: 27.867(D) CD1 :: 26.900(D) CD2 :: 23.453(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.696(D) HA :: 4.151(D) HB2 :: 1.415(D) HB3 :: 1.816(D) HG :: 1.851(D) HD11 :: 0.632(D) HD12 :: 0.632(D) HD13 :: 0.632(D) HD21 :: 0.960(D) HD22 :: 0.960(D) HD23 :: 0.960(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.612(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 L 0.37 G 0.02 K 0.01 C Shift Assignments>> C :: 177.443(D) CA :: 58.672(D) CB :: 42.451(D) CG :: 28.041(D) CD1 :: 26.377(D) CD2 :: 24.216(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.919(D) HA :: 4.068(D) HB2 :: 1.927(D) HB3 :: 1.589(D) HG :: 1.339(D) HD11 :: 0.732(D) HD12 :: 0.732(D) HD13 :: 0.732(D) HD21 :: 0.708(D) HD22 :: 0.708(D) HD23 :: 0.708(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.031(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.59 I 0.23 C 0.11 V 0.03 C Shift Assignments>> C :: 181.350(D) CA :: 56.259(D) CB :: 18.451(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.790(D) HA :: 3.962(D) HB1 :: 1.566(D) HB2 :: 1.566(D) HB3 :: 1.566(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.086(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 E 0.35 I 0.15 K 0.02 Q 0.01 C Shift Assignments>> C :: 178.625(D) CA :: 59.707(D) CB :: 30.265(D) CG :: 36.741(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.889(D) HA :: 4.066(D) HB2 :: 2.150(D) HB3 :: 2.144(D) HG2 :: 2.414(D) HG3 :: 2.404(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.008(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.68 I 0.21 C 0.08 V 0.01 C Shift Assignments>> C :: 179.696(D) CA :: 55.860(D) CB :: 17.748(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.195(D) HA :: 4.159(D) HB1 :: 0.968(D) HB2 :: 0.968(D) HB3 :: 0.968(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.419(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.66 K 0.32 G 0.01 C Shift Assignments>> C :: 179.190(D) CA :: 60.563(D) CB :: 33.096(D) CG :: 25.960(D) CD :: 30.300(D) CE :: 42.045(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.351(D) HA :: 3.659(D) HB2 :: 1.629(D) HB3 :: 1.835(D) HG2 :: 1.021(D) HG3 :: 1.353(D) HD2 :: 1.199(D) HD3 :: 1.200(D) HE2 :: 2.343(D) HE3 :: 2.243(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.150(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 K 0.27 G 0.03 C Shift Assignments>> C :: 179.587(D) CA :: 60.346(D) CB :: 33.191(D) CG :: 25.843(D) CD :: 30.306(D) CE :: 42.704(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.554(D) HA :: 4.116(D) HB2 :: 1.940(D) HB3 :: 1.938(D) HG2 :: 1.445(D) HG3 :: 1.645(D) HD2 :: 1.727(D) HD3 :: 1.727(D) HE2 :: 2.962(D) HE3 :: 2.962(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.431(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.46 G 0.03 HN Overlap>> 1.A42 1.A42 C Shift Assignments>> C :: 177.925(D) CA :: 58.304(D) CB :: 42.728(D) CG :: 27.303(D) CD1 :: 24.051(D) CD2 :: 25.433(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.165(D) HA :: 4.132(D) HB2 :: 1.607(D) HB3 :: 1.790(D) HG :: 1.411(D) HD11 :: 0.885(D) HD12 :: 0.885(D) HD13 :: 0.885(D) HD21 :: 0.861(D) HD22 :: 0.861(D) HD23 :: 0.861(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.670(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 K 0.21 Y 0.19 C 0.1 L 0.1 I 0.06 D 0.04 C Shift Assignments>> C :: 177.649(D) CA :: 58.724(D) CB :: 41.479(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.433(D) HA :: 3.916(D) HB2 :: 3.028(D) HB3 :: 2.420(D) HD21 :: 6.726(D) HD22 :: 8.091(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.565(D) ND2 :: 116.033(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 Y 0.2 K 0.15 L 0.13 C 0.1 D 0.09 I 0.04 C Shift Assignments>> C :: 178.914(D) CA :: 57.719(D) CB :: 41.038(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.030(D) HA :: 4.531(D) HB2 :: 2.769(D) HB3 :: 2.760(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.617(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 C 0.07 I 0.03 L 0.02 V 0.02 HN Overlap>> 1.L39 1.L39 C Shift Assignments>> C :: 179.447(D) CA :: 55.126(D) CB :: 19.149(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.230(D) HA :: 4.252(D) HB1 :: 1.607(D) HB2 :: 1.607(D) HB3 :: 1.607(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.723(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.43 C 0.34 K 0.11 Q 0.06 I 0.04 C Shift Assignments>> C :: 174.065(D) CA :: 55.774(D) CB :: 29.042(D) CG :: 36.436(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.533(D) HA :: 4.427(D) HB2 :: 2.534(D) HB3 :: 1.720(D) HG2 :: 2.339(D) HG3 :: 2.650(D) HE21 :: 8.669(D) HE22 :: 7.229(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.236(D) NE2 :: 112.193(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 51.786(D) CB :: 18.691(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.159(D) HA :: 4.384(D) HB1 :: 1.488(D) HB2 :: 1.488(D) HB3 :: 1.488(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.021(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.110(D) CA :: 64.068(D) CB :: 32.723(D) CG :: 28.220(D) CD :: 51.256(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.472(D) HB2 :: 1.997(D) HB3 :: 2.351(D) HG2 :: 2.107(D) HG3 :: 2.118(D) HD2 :: 3.676(D) HD3 :: 3.853(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 K 0.31 G 0.06 C Shift Assignments>> CA :: 58.148(D) CB :: 34.624(D) CG :: 25.433(D) CD :: 29.797(D) CE :: 43.133(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.069(D) HA :: 4.229(D) HB2 :: 1.747(D) HB3 :: 1.905(D) HG2 :: 1.480(D) HG3 :: 1.480(D) HD2 :: 1.727(D) HD3 :: 1.727(D) HE2 :: 3.074(D) HE3 :: 3.074(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.907(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Q 0.14 H 0.14 K 0.12 E 0.1 L 0.09 C 0.08 F 0.08 Y 0.07 D 0.04 S 0.04 N 0.01 A 0.01 C Shift Assignments>> C :: 176.543 CA :: 56.615 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) 2.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 C Shift Assignments>> C :: 173.455 CA :: 45.330 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.523 HA2 :: 4.079 HA3 :: 4.202 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.280 Ave N Shift Values>> N :: 109.67(3.87) 2.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 V 0.38 C Shift Assignments>> C :: 175.058 CA :: 60.249 CB :: 35.197 CG1 :: 22.431 CG2 :: 20.204 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.006 HA :: 5.184 HB :: 2.218 HG11 :: 1.007 HG12 :: 1.007 HG13 :: 1.007 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 114.826 Ave N Shift Values>> N :: 121.14(4.54) 2.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.28 L 0.22 C Shift Assignments>> C :: 175.966 CA :: 54.145 CB :: 46.200 CG :: 27.069 CD1 :: 26.473 CD2 :: 25.363 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.115 HA :: 4.975 HB2 :: 1.740 HB3 :: 1.914 HG :: 1.758 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.048 Ave N Shift Values>> N :: 121.86(3.9) 2.Y5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 Y 0.24 F 0.2 C 0.19 E 0.01 HN Overlap>> 1.N11 1.N11 C Shift Assignments>> C :: 174.008 CA :: 60.329 CB :: 38.535 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.702 HA :: 4.805 HB2 :: 2.514 HB3 :: 2.689 HD1 :: 7.026 HD2 :: 7.026 HH :: 12.534 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.116 Ave N Shift Values>> N :: 120.52(4.2) 2.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.44 C Shift Assignments>> C :: 178.774 CA :: 59.733 CB :: 34.634 CG1 :: 21.132 CG2 :: 21.962 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.027 HA :: 3.946 HB :: 1.338 HG11 :: 0.294 HG12 :: 0.294 HG13 :: 0.294 HG21 :: 0.169 HG22 :: 0.169 HG23 :: 0.169 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 128.532 Ave N Shift Values>> N :: 121.14(4.54) 2.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 G 0.22 D 0.08 F 0.07 C 0.06 Y 0.04 K 0.02 I 0.01 C Shift Assignments>> C :: 172.782 CA :: 43.698 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.715 HA2 :: 4.828 HA3 :: 3.026 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.430 Ave N Shift Values>> N :: 109.67(3.87) 2.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.005 CA :: 55.775 CB :: 65.009 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.492 HA :: 5.235 HB2 :: 3.351 HB3 :: 3.564 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.513 Ave N Shift Values>> N :: 116.28(3.52) 2.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.56 C 0.42 C Shift Assignments>> C :: 176.089 CA :: 55.828 CB :: 33.971 CG :: 24.866 CD :: 29.517 CE :: 42.097 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.189 HA :: 4.968 HB2 :: 2.188 HB3 :: 1.755 HG2 :: 1.472 HG3 :: 1.471 HD2 :: 1.800 HD3 :: 1.552 HE2 :: 2.932 HE3 :: 2.923 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.183 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 C 0.31 C Shift Assignments>> CA :: 60.168 CB :: 72.219 CG2 :: 21.818 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.597 HA :: 4.878 HB :: 4.618 HG21 :: 1.096 HG22 :: 1.096 HG23 :: 1.096 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.865 Ave N Shift Values>> N :: 115.42(4.75) 2.K11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable C Shift Assignments>> C :: 178.079 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 4.784 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 2.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 C 0.44 I 0.04 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.515 CA :: 57.024 CB :: 30.527 CG :: 36.943 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.023 HA :: 4.370 HB2 :: 2.128 HB3 :: 1.816 HG2 :: 2.200 HG3 :: 2.287 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.184 Ave N Shift Values>> N :: 120.67(3.48) 2.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.669 CA :: 45.667 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.495 HA2 :: 4.370 HA3 :: 3.936 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.833 Ave N Shift Values>> N :: 109.67(3.87) 2.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 174.749 CA :: 61.224 CB :: 35.229 CG1 :: 22.394 CG2 :: 22.567 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.330 HA :: 5.001 HB :: 1.804 HG11 :: 1.034 HG12 :: 1.034 HG13 :: 1.034 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.094 Ave N Shift Values>> N :: 121.14(4.54) 2.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 174.052 CA :: 61.227 CB :: 34.081 CG1 :: 21.611 CG2 :: 21.617 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.948 HA :: 4.069 HB :: 1.675 HG11 :: 0.821 HG12 :: 0.821 HG13 :: 0.821 HG21 :: 0.827 HG22 :: 0.827 HG23 :: 0.827 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 127.444 Ave N Shift Values>> N :: 121.14(4.54) 2.H16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 H 0.33 Y 0.01 C Shift Assignments>> C :: 176.034 CA :: 55.960 CB :: 33.898 CD2 :: 120.350 CE1 :: 135.609 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.485 HA :: 5.187 HB2 :: 3.157 HB3 :: 3.081 HD2 :: 7.040 HE1 :: 7.371 HE2 :: 11.879 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 126.354 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 170.709 CA :: 46.408 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.775 HA2 :: 3.651 HA3 :: 4.497 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.628 Ave N Shift Values>> N :: 109.67(3.87) 2.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.21 C Shift Assignments>> C :: 173.281 CA :: 59.726 CB :: 36.256 CG1 :: 22.513 CG2 :: 22.431 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.327 HA :: 5.170 HB :: 1.944 HG11 :: 0.920 HG12 :: 0.920 HG13 :: 0.920 HG21 :: 1.019 HG22 :: 1.019 HG23 :: 1.019 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 114.647 Ave N Shift Values>> N :: 121.14(4.54) 2.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 L 0.18 C 0.12 G 0.01 C Shift Assignments>> C :: 177.523 CA :: 49.749 CB :: 22.282 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.390 HA :: 5.474 HB1 :: 1.323 HB2 :: 1.323 HB3 :: 1.323 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.991 Ave N Shift Values>> N :: 123.23(3.54) 2.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.2 C Shift Assignments>> C :: 174.708 CA :: 60.496 CB :: 70.564 CG2 :: 22.338 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.652 HA :: 4.981 HB :: 4.355 HG21 :: 1.276 HG22 :: 1.276 HG23 :: 1.276 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.277 Ave N Shift Values>> N :: 115.42(4.75) 2.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 175.608 CA :: 61.506 CB :: 34.063 CG1 :: 20.615 CG2 :: 21.618 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.216 HA :: 4.350 HB :: 2.006 HG11 :: 0.844 HG12 :: 0.844 HG13 :: 0.844 HG21 :: 0.901 HG22 :: 0.901 HG23 :: 0.901 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.348 Ave N Shift Values>> N :: 121.14(4.54) 2.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.02 L 0.02 C Shift Assignments>> C :: 177.576 CA :: 52.255 CB :: 20.159 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.506 HA :: 4.471 HB1 :: 1.394 HB2 :: 1.394 HB3 :: 1.394 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.195 Ave N Shift Values>> N :: 123.23(3.54) ########################################################################### Overall Results: #Consistent: 23 #Clerical: 44 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 66 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 68 #Suspicious: 0 C Shift Results: #Consistent: 88 #Duplicate: 181 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 136 #Duplicate: 303 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 21 #Duplicate: 46 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G2 C = 173.158(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.0489e-01 1.G2 CA = 45.956(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.5110e-01 1.G2 H = 8.107(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.3154e-01 1.G2 HA2 = 4.030(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.7118e-01 1.G2 HA3 = 4.035(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.1521e-01 1.G2 N = 109.521(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6929e-01 1.E3 C = 174.753(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.7764e-01 1.E3 CA = 56.707(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.6929e-01 1.E3 CB = 32.823(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0195e-01 1.E3 CG = 37.293(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.2017e-01 1.E3 H = 8.149(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.5901e-01 1.E3 HA = 4.373(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6418e-01 1.E3 HB2 = 1.825(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.5311e-01 1.E3 HB3 = 1.844(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.2557e-01 1.E3 HG2 = 1.982(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.7024e-01 1.E3 HG3 = 2.104(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.0692e-01 1.E3 N = 121.267(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.6379e-01 1.I4 C = 174.930(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.3182e-01 1.I4 CA = 61.530(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.7619e-01 1.I4 CB = 41.259(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.9309e-01 1.I4 CG1 = 28.819(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.0918e-01 1.I4 CG2 = 17.076(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.3851e-01 1.I4 CD1 = 14.399(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.6175e-01 1.I4 H = 7.851(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.2812e-01 1.I4 HA = 4.303(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.2615e-01 1.I4 HB = 1.249(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.7096e-02 1.I4 HG12 = 1.465(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.4372e-01 1.I4 HG13 = 0.722(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.5368e-01 1.I4 HG21 = -0.019(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4754e-03 1.I4 HG22 = -0.019(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4754e-03 1.I4 HG23 = -0.019(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.4754e-03 1.I4 HD11 = 0.745(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2265e-01 1.I4 HD12 = 0.745(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2265e-01 1.I4 HD13 = 0.745(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2265e-01 1.I4 N = 122.728(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.6703e-01 1.F5 C = 174.350(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.9079e-01 1.F5 CA = 56.806(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.2009e-01 1.F5 CB = 40.968(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.3983e-01 1.F5 CD1 = 131.550(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.7972e-01 1.F5 CD2 = 131.550(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.4306e-01 1.F5 CE1 = 130.899(D), Expected = 130.71, Std = 1.3000, ChiSquare = 8.8441e-01 1.F5 CE2 = 130.899(D), Expected = 130.76, Std = 1.1300, ChiSquare = 9.0210e-01 1.F5 H = 8.897(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.5577e-01 1.F5 HA = 4.635(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.9300e-01 1.F5 HB2 = 2.789(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.6849e-01 1.F5 HB3 = 2.926(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.9202e-01 1.F5 HD1 = 7.169(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.2513e-01 1.F5 HD2 = 7.169(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.2513e-01 1.F5 HE1 = 7.313(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.5228e-01 1.F5 HE2 = 7.313(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.6654e-01 1.F5 HZ = 7.286(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.9590e-01 1.F5 N = 127.831(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.7431e-02 1.Y6 C = 175.521(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.5152e-01 1.Y6 CA = 60.261(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.9588e-01 1.Y6 CB = 39.918(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.8189e-01 1.Y6 CD1 = 131.704(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.6224e-01 1.Y6 CD2 = 131.704(D), Expected = 132.73, Std = 1.3000, ChiSquare = 4.2998e-01 1.Y6 CE1 = 117.641(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.0812e-01 1.Y6 CE2 = 117.641(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.2627e-01 1.Y6 H = 8.454(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.5436e-01 1.Y6 HA = 4.761(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.1504e-01 1.Y6 HB2 = 2.699(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.6849e-01 1.Y6 HB3 = 2.852(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.7545e-01 1.Y6 HD1 = 6.854(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.0001e-01 1.Y6 HD2 = 6.854(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.0001e-01 1.Y6 HE1 = 6.409(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.0579e-01 1.Y6 HE2 = 6.409(D), Expected = 6.71, Std = 0.2300, ChiSquare = 1.9064e-01 1.Y6 N = 123.341(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.0180e-01 1.L7 CA = 52.640(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.6179e-01 1.L7 CB = 42.923(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4438e-01 1.L7 CG = 26.276(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.4682e-01 1.L7 CD1 = 23.841(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.8038e-01 1.L7 CD2 = 26.527(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.4510e-01 1.L7 H = 9.190(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.3970e-01 1.L7 HA = 4.841(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.6764e-01 1.L7 HB2 = 1.342(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.3056e-01 1.L7 HB3 = 1.566(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.9833e-01 1.L7 HG = 1.566(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.6525e-01 1.L7 HD11 = 0.615(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L7 HD12 = 0.615(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L7 HD13 = 0.615(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L7 HD21 = 0.445(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L7 HD22 = 0.445(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L7 HD23 = 0.445(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.2573e-01 1.L7 N = 121.189(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6340e-01 1.P8 C = 177.433(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.5104e-01 1.P8 CA = 64.813(D), Expected = 63.33, Std = 1.5200, ChiSquare = 3.2923e-01 1.P8 CB = 33.579(D), Expected = 31.85, Std = 1.1800, ChiSquare = 1.4285e-01 1.P8 CG = 27.919(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.9198e-01 1.P8 CD = 52.123(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.8575e-02 1.P8 HA = 4.734(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.1148e-01 1.P8 HB2 = 2.018(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.5940e-01 1.P8 HB3 = 2.255(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.7874e-01 1.P8 HG2 = 1.908(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.4342e-01 1.P8 HG3 = 2.017(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.2293e-01 1.P8 HD2 = 3.276(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.8526e-01 1.P8 HD3 = 3.848(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.4169e-01 1.N9 C = 175.965(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.9782e-01 1.N9 CA = 53.346(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.1781e-01 1.N9 CB = 39.479(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.4060e-01 1.N9 H = 8.714(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.5275e-01 1.N9 HA = 4.982(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.8612e-01 1.N9 HB2 = 2.940(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7496e-01 1.N9 HB3 = 2.822(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.2729e-01 1.N9 HD21 = 7.124(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.3776e-01 1.N9 HD22 = 7.433(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.4987e-01 1.N9 N = 113.479(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.7618e-01 1.N9 ND2 = 115.971(D), Expected = 112.75, Std = 2.2300, ChiSquare = 1.4863e-01 1.L10 C = 175.729(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.2421e-01 1.L10 CA = 55.459(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.3975e-01 1.L10 CB = 42.683(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4273e-01 1.L10 CG = 28.826(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.2886e-02 1.L10 CD1 = 25.946(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4067e-01 1.L10 CD2 = 23.438(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1885e-01 1.L10 H = 7.075(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.5581e-02 1.L10 HA = 4.451(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8046e-01 1.L10 HB2 = 1.515(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.7993e-01 1.L10 HB3 = 1.650(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.1802e-01 1.L10 HG = 1.715(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.3446e-01 1.L10 HD11 = 0.762(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6582e-01 1.L10 HD12 = 0.762(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6582e-01 1.L10 HD13 = 0.762(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6582e-01 1.L10 HD21 = 0.676(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01 1.L10 HD22 = 0.676(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01 1.L10 HD23 = 0.676(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01 1.L10 N = 121.093(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4409e-01 1.N11 CA = 51.990(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.0967e-01 1.N11 CB = 37.823(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.0794e-01 1.N11 H = 8.793(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.7211e-01 1.N11 HA = 4.816(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.8507e-01 1.N11 HB2 = 2.790(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.4856e-01 1.N11 HB3 = 3.100(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.8887e-01 1.N11 HD21 = 7.119(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.3034e-01 1.N11 HD22 = 7.652(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.9607e-01 1.N11 N = 122.080(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.3443e-01 1.N11 ND2 = 113.590(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.0641e-01 1.P12 C = 177.286(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.2261e-01 1.P12 CA = 67.330(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.4989e-03 1.P12 CB = 30.832(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.8830e-01 1.P12 CG = 29.316(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.8975e-02 1.P12 CD = 50.311(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.9275e-01 1.P12 HA = 3.832(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.5212e-02 1.P12 HB2 = 1.291(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.4178e-02 1.P12 HB3 = 0.918(D), Expected = 2.00, Std = 0.3600, ChiSquare = 2.6510e-03 1.P12 HG2 = 1.566(D), Expected = 1.93, Std = 0.3100, ChiSquare = 2.4032e-01 1.P12 HG3 = 1.693(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.3048e-01 1.P12 HD2 = 3.390(D), Expected = 3.65, Std = 0.3500, ChiSquare = 4.5757e-01 1.P12 HD3 = 3.398(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.8672e-01 1.D13 C = 179.704(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.9026e-02 1.D13 CA = 58.766(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.4656e-02 1.D13 CB = 41.029(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.2672e-01 1.D13 H = 8.057(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.6269e-01 1.D13 HA = 4.625(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1291e-01 1.D13 HB2 = 2.795(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.7299e-01 1.D13 HB3 = 2.754(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.3709e-01 1.D13 N = 116.566(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.9004e-01 1.Q14 C = 180.083(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.3006e-02 1.Q14 CA = 59.094(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3822e-01 1.Q14 CB = 29.271(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.6450e-01 1.Q14 CG = 35.019(D), Expected = 33.76, Std = 1.1100, ChiSquare = 2.5670e-01 1.Q14 H = 8.209(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.8513e-01 1.Q14 HA = 4.144(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7460e-01 1.Q14 HB2 = 1.743(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.1945e-01 1.Q14 HB3 = 2.460(D), Expected = 2.02, Std = 0.2800, ChiSquare = 1.1608e-01 1.Q14 HG2 = 2.737(D), Expected = 2.32, Std = 0.2700, ChiSquare = 1.2248e-01 1.Q14 HG3 = 2.416(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.6394e-01 1.Q14 HE21 = 8.240(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.6268e-02 1.Q14 HE22 = 7.752(D), Expected = 7.02, Std = 0.4400, ChiSquare = 9.6185e-02 1.Q14 N = 122.247(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.1265e-01 1.Q14 NE2 = 114.162(D), Expected = 111.87, Std = 1.7200, ChiSquare = 1.8268e-01 1.L15 CB = 43.594(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.9462e-01 1.L15 CG = 27.040(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1315e-01 1.L15 CD1 = 24.477(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.7853e-01 1.L15 CD2 = 27.065(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.6141e-02 1.L15 H = 8.200(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6319e-01 1.L15 HA = 3.999(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9462e-01 1.L15 HB2 = 1.347(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.3921e-01 1.L15 HB3 = 0.778(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.9292e-02 1.L15 HG = 1.367(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.6477e-01 1.L15 HD11 = 0.584(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L15 HD12 = 0.584(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L15 HD13 = 0.584(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5328e-01 1.L15 HD21 = 0.405(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6242e-01 1.L15 HD22 = 0.405(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6242e-01 1.L15 HD23 = 0.405(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6242e-01 1.L15 N = 123.328(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.0661e-01 1.C16 C = 176.784(D), Expected = 174.95, Std = 2.0700, ChiSquare = 3.7562e-01 1.A17 C = 180.063(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.7544e-01 1.A17 CA = 55.957(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.5481e-01 1.A17 CB = 18.841(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2642e-01 1.A17 H = 8.083(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4539e-01 1.A17 HA = 4.352(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3438e-01 1.A17 HB1 = 1.616(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.0627e-01 1.A17 HB2 = 1.616(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.0627e-01 1.A17 HB3 = 1.616(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.0627e-01 1.A17 N = 121.286(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8290e-01 1.F18 C = 176.710(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.1683e-01 1.F18 CA = 62.248(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.0485e-01 1.F18 CB = 39.135(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.8247e-01 1.F18 CD1 = 130.716(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.6404e-01 1.F18 CD2 = 130.716(D), Expected = 131.63, Std = 1.1200, ChiSquare = 4.1446e-01 1.F18 CE1 = 129.664(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.2104e-01 1.F18 CE2 = 129.664(D), Expected = 130.76, Std = 1.1300, ChiSquare = 3.3209e-01 1.F18 CZ = 127.053(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.3145e-01 1.F18 H = 7.904(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.2652e-01 1.F18 HA = 4.383(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.6477e-01 1.F18 HB2 = 3.077(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.3514e-01 1.F18 HB3 = 3.072(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.2259e-01 1.F18 HD1 = 6.415(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.7466e-02 1.F18 HD2 = 6.415(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.7466e-02 1.F18 HE1 = 6.485(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.4940e-02 1.F18 HE2 = 6.485(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.2974e-02 1.F18 HZ = 6.711(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.9139e-01 1.F18 N = 120.422(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.9466e-01 1.F19 C = 179.984(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.1821e-02 1.F19 CA = 64.822(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.7071e-03 1.F19 CB = 39.037(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.4840e-01 1.F19 H = 8.434(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.1814e-01 1.F19 HA = 3.989(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.6077e-01 1.F19 HB2 = 3.049(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.9464e-01 1.F19 HB3 = 3.391(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.4912e-01 1.F19 HD1 = 7.803(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.6540e-02 1.F19 HD2 = 7.803(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.6540e-02 1.F19 HE1 = 7.387(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.2202e-01 1.F19 HE2 = 7.387(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.3737e-01 1.F19 N = 116.542(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.4983e-01 1.H20 C = 177.673(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.1872e-01 1.H20 CA = 62.046(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.6747e-02 1.H20 CB = 31.010(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.0991e-01 1.H20 H = 8.545(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.5377e-01 1.H20 HA = 4.356(D), Expected = 4.61, Std = 0.4300, ChiSquare = 5.5472e-01 1.H20 HB2 = 3.229(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.2009e-01 1.H20 HB3 = 3.368(D), Expected = 3.04, Std = 0.3800, ChiSquare = 3.8805e-01 1.H20 N = 119.462(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.5455e-01 1.S21 C = 176.661(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.3537e-01 1.S21 CA = 63.792(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4276e-02 1.S21 CB = 63.653(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2088e-01 1.S21 H = 8.434(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.9408e-01 1.S21 HA = 4.315(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.7997e-01 1.S21 HB2 = 3.950(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.7948e-01 1.S21 HB3 = 4.050(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.5885e-01 1.S21 N = 117.368(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.5725e-01 1.V22 C = 176.393(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.8412e-01 1.V22 CA = 65.550(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.8465e-01 1.V22 CB = 32.004(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.8505e-01 1.V22 CG1 = 22.384(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.1095e-01 1.V22 CG2 = 22.720(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.4933e-01 1.V22 H = 7.982(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.4573e-01 1.V22 HA = 3.520(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.4802e-01 1.V22 HB = 1.773(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.1771e-01 1.V22 HG11 = 0.531(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.5014e-01 1.V22 HG12 = 0.531(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.5014e-01 1.V22 HG13 = 0.531(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.5014e-01 1.V22 HG21 = 0.648(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8723e-01 1.V22 HG22 = 0.648(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8723e-01 1.V22 HG23 = 0.648(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8723e-01 1.V22 N = 119.459(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1119e-01 1.H23 C = 177.148(D), Expected = 175.25, Std = 1.9700, ChiSquare = 3.3532e-01 1.H23 CA = 60.014(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.3039e-01 1.H23 CB = 30.824(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.7785e-01 1.H23 H = 7.215(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.3172e-01 1.H23 HA = 4.307(D), Expected = 4.61, Std = 0.4300, ChiSquare = 4.8103e-01 1.H23 HB2 = 3.447(D), Expected = 3.10, Std = 0.3600, ChiSquare = 3.3510e-01 1.H23 HB3 = 3.365(D), Expected = 3.04, Std = 0.3800, ChiSquare = 3.9241e-01 1.H23 N = 118.882(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.3992e-01 1.D24 C = 176.993(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.3472e-01 1.D24 CA = 57.343(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.9125e-01 1.D24 CB = 41.823(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.6050e-01 1.D24 H = 8.193(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4013e-01 1.D24 HA = 4.438(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.3479e-01 1.D24 HB2 = 2.763(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.6864e-01 1.D24 HB3 = 2.763(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.1298e-01 1.D24 N = 118.715(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.1616e-01 1.D25 CA = 52.328(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4461e-01 1.D25 CB = 41.150(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.6763e-01 1.D25 H = 7.544(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.8660e-01 1.D25 HA = 4.969(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.3626e-01 1.D25 HB2 = 2.990(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.9906e-01 1.D25 HB3 = 2.498(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.6288e-01 1.D25 N = 114.594(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.1667e-01 1.P26 C = 180.064(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.8185e-02 1.P26 CA = 65.302(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.9450e-01 1.P26 CG = 28.034(D), Expected = 27.17, Std = 1.0900, ChiSquare = 4.2798e-01 1.P26 CD = 50.815(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.1707e-01 1.P26 HA = 4.536(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.8025e-01 1.P26 HG2 = 2.176(D), Expected = 1.93, Std = 0.3100, ChiSquare = 4.2746e-01 1.P26 HG3 = 2.091(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.6273e-01 1.P26 HD2 = 3.581(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.4372e-01 1.P26 HD3 = 3.800(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.2613e-01 1.S27 C = 176.168(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.6812e-01 1.S27 CA = 62.127(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9786e-02 1.S27 CB = 63.412(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.9320e-01 1.S27 H = 8.383(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6141e-01 1.S27 HA = 4.465(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7009e-01 1.S27 HB2 = 4.092(D), Expected = 3.88, Std = 0.2500, ChiSquare = 3.9644e-01 1.S27 HB3 = 4.093(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.6812e-01 1.S27 N = 115.895(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.1291e-01 1.Q28 C = 176.451(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.4236e-01 1.Q28 CA = 55.702(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.8503e-01 1.Q28 CB = 29.281(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.6012e-01 1.Q28 CG = 34.503(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.0326e-01 1.Q28 H = 7.872(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.5530e-01 1.Q28 HA = 4.716(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.1076e-01 1.Q28 HB2 = 2.653(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.5865e-02 1.Q28 HB3 = 1.946(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.9156e-01 1.Q28 HG2 = 2.310(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.7046e-01 1.Q28 HG3 = 2.472(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.3028e-01 1.Q28 HE21 = 6.872(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.1348e-01 1.Q28 HE22 = 7.710(D), Expected = 7.02, Std = 0.4400, ChiSquare = 1.1684e-01 1.Q28 N = 120.756(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0990e-01 1.Q28 NE2 = 114.658(D), Expected = 111.87, Std = 1.7200, ChiSquare = 1.0503e-01 1.S29 CA = 64.619(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.3752e-03 1.S29 CB = 63.946(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2142e-01 1.S29 H = 7.847(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.6301e-01 1.S29 HA = 3.883(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.3557e-01 1.S29 HB2 = 3.928(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.4774e-01 1.S29 HB3 = 4.006(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.6341e-01 1.S29 N = 116.384(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.7643e-01 1.A30 C = 180.907(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.3705e-01 1.A30 CA = 56.602(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.0380e-02 1.A30 CB = 18.575(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1211e-01 1.A30 HA = 4.120(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.5035e-01 1.A30 HB1 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A30 HB2 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A30 HB3 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.N31 C = 177.938(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.3609e-01 1.N31 CA = 56.728(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.9934e-02 1.N31 CB = 38.896(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0298e-01 1.N31 H = 8.019(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.1038e-01 1.N31 HA = 4.559(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.5783e-01 1.N31 HB2 = 2.916(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.3240e-01 1.N31 HB3 = 2.917(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.1281e-01 1.N31 HD21 = 7.037(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.1435e-01 1.N31 HD22 = 7.800(D), Expected = 7.14, Std = 0.4900, ChiSquare = 1.7800e-01 1.N31 N = 119.375(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.1208e-01 1.N31 ND2 = 113.662(D), Expected = 112.75, Std = 2.2300, ChiSquare = 6.8256e-01 1.L32 C = 180.634(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5709e-02 1.L32 CA = 58.697(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.4857e-01 1.L32 CB = 42.565(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.9211e-01 1.L32 CG = 27.867(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.2306e-01 1.L32 CD1 = 26.900(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.7035e-01 1.L32 CD2 = 23.453(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.2546e-01 1.L32 H = 8.696(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7342e-01 1.L32 HA = 4.151(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1917e-01 1.L32 HB2 = 1.415(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.6629e-01 1.L32 HB3 = 1.816(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.1095e-01 1.L32 HG = 1.851(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.0145e-01 1.L32 HD11 = 0.632(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L32 HD12 = 0.632(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L32 HD13 = 0.632(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L32 HD21 = 0.960(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L32 HD22 = 0.960(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L32 HD23 = 0.960(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L32 N = 121.612(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4930e-01 1.L33 C = 177.443(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.1903e-01 1.L33 CA = 58.672(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5190e-01 1.L33 CB = 42.451(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4021e-01 1.L33 CG = 28.041(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.5164e-01 1.L33 CD1 = 26.377(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.9735e-01 1.L33 CD2 = 24.216(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.2221e-01 1.L33 H = 8.919(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8914e-01 1.L33 HA = 4.068(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.9184e-01 1.L33 HB2 = 1.927(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.5115e-01 1.L33 HB3 = 1.589(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.4800e-01 1.L33 HG = 1.339(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.0433e-01 1.L33 HD11 = 0.732(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 1.L33 HD12 = 0.732(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 1.L33 HD13 = 0.732(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4874e-01 1.L33 HD21 = 0.708(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3953e-01 1.L33 HD22 = 0.708(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3953e-01 1.L33 HD23 = 0.708(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.3953e-01 1.L33 N = 123.031(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.6398e-01 1.A34 C = 181.350(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.0107e-02 1.A34 CA = 56.259(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.1520e-01 1.A34 CB = 18.451(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.6001e-01 1.A34 H = 7.790(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.9440e-01 1.A34 HA = 3.962(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.9823e-01 1.A34 HB1 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A34 HB2 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A34 HB3 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A34 N = 122.086(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.4657e-01 1.E35 C = 178.625(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.6812e-01 1.E35 CA = 59.707(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5341e-01 1.E35 CB = 30.265(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.8214e-01 1.E35 CG = 36.741(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.9594e-01 1.E35 H = 7.889(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5479e-01 1.E35 HA = 4.066(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.5359e-01 1.E35 HB2 = 2.150(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.3589e-01 1.E35 HB3 = 2.144(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.0314e-01 1.E35 HG2 = 2.414(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.9289e-01 1.E35 HG3 = 2.404(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.8393e-01 1.E35 N = 118.008(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4431e-01 1.A36 C = 179.696(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.5846e-01 1.A36 CA = 55.860(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.6952e-01 1.A36 CB = 17.748(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.9043e-01 1.A36 H = 8.195(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9335e-01 1.A36 HA = 4.159(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.1844e-01 1.A36 HB1 = 0.968(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4177e-01 1.A36 HB2 = 0.968(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4177e-01 1.A36 HB3 = 0.968(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.4177e-01 1.A36 N = 125.419(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.3634e-01 1.K37 C = 179.190(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.0231e-01 1.K37 CA = 60.563(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.0053e-01 1.K37 CB = 33.096(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.6351e-01 1.K37 CG = 25.960(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.4369e-01 1.K37 CD = 30.300(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.1470e-01 1.K37 CE = 42.045(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.5007e-01 1.K37 H = 8.351(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8844e-01 1.K37 HA = 3.659(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.6494e-01 1.K37 HB2 = 1.629(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.4584e-01 1.K37 HB3 = 1.835(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2495e-01 1.K37 HG2 = 1.021(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.7950e-01 1.K37 HG3 = 1.353(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.9145e-01 1.K37 HD2 = 1.199(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.1737e-02 1.K37 HD3 = 1.200(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9037e-02 1.K37 HE2 = 2.343(D), Expected = 2.92, Std = 0.1900, ChiSquare = 2.3907e-03 1.K37 HE3 = 2.243(S), Expected = 2.91, Std = 0.2000, ChiSquare = 8.5299e-04 1.K37 N = 118.150(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.4176e-01 1.K38 C = 179.587(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.4062e-01 1.K38 CA = 60.346(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.2268e-01 1.K38 CB = 33.191(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2176e-01 1.K38 CG = 25.843(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.9903e-01 1.K38 CD = 30.306(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.1266e-01 1.K38 CE = 42.704(D), Expected = 41.89, Std = 0.8200, ChiSquare = 3.2086e-01 1.K38 H = 7.554(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.8914e-01 1.K38 HA = 4.116(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.2634e-01 1.K38 HB2 = 1.940(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.2217e-01 1.K38 HB3 = 1.938(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.6336e-01 1.K38 HG2 = 1.445(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.7299e-01 1.K38 HG3 = 1.645(D), Expected = 1.35, Std = 0.2800, ChiSquare = 2.9208e-01 1.K38 HD2 = 1.727(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.9485e-01 1.K38 HD3 = 1.727(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.6376e-01 1.K38 HE2 = 2.962(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2505e-01 1.K38 HE3 = 2.962(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.9486e-01 1.K38 N = 120.431(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.6958e-01 1.L39 C = 177.925(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3677e-01 1.L39 CA = 58.304(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0764e-01 1.L39 CB = 42.728(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2405e-01 1.L39 CG = 27.303(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.3446e-01 1.L39 CD1 = 24.051(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.7393e-01 1.L39 CD2 = 25.433(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.1591e-01 1.L39 H = 8.165(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2034e-01 1.L39 HA = 4.132(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.8916e-01 1.L39 HB2 = 1.607(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.9296e-01 1.L39 HB3 = 1.790(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.5325e-01 1.L39 HG = 1.411(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.6418e-01 1.L39 HD11 = 0.885(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L39 HD12 = 0.885(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L39 HD13 = 0.885(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2970e-01 1.L39 HD21 = 0.861(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5147e-01 1.L39 HD22 = 0.861(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5147e-01 1.L39 HD23 = 0.861(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5147e-01 1.L39 N = 123.670(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.4257e-01 1.N40 C = 177.649(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.8383e-01 1.N40 CA = 58.724(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.8255e-03 1.N40 CB = 41.479(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8882e-02 1.N40 H = 8.433(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.8264e-01 1.N40 HA = 3.916(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.6220e-02 1.N40 HB2 = 3.028(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.8192e-01 1.N40 HB3 = 2.420(D), Expected = 2.75, Std = 0.3300, ChiSquare = 3.1731e-01 1.N40 HD21 = 6.726(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.9360e-01 1.N40 HD22 = 8.091(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.2281e-02 1.N40 N = 117.565(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.3483e-01 1.N40 ND2 = 116.033(D), Expected = 112.75, Std = 2.2300, ChiSquare = 1.4097e-01 1.D41 C = 178.914(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.5084e-01 1.D41 CA = 57.719(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.3567e-01 1.D41 CB = 41.038(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.2231e-01 1.D41 H = 8.030(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.2927e-01 1.D41 HA = 4.531(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.5372e-01 1.D41 HB2 = 2.769(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.5051e-01 1.D41 HB3 = 2.760(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.2098e-01 1.D41 N = 119.617(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8899e-01 1.A42 C = 179.447(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.2290e-01 1.A42 CA = 55.126(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1585e-01 1.A42 CB = 19.149(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3945e-01 1.A42 H = 8.230(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.6012e-01 1.A42 HA = 4.252(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.8549e-01 1.A42 HB1 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A42 HB2 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A42 HB3 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A42 N = 123.723(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8924e-01 1.Q43 C = 174.065(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4962e-01 1.Q43 CA = 55.774(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.0992e-01 1.Q43 CB = 29.042(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3519e-01 1.Q43 CG = 36.436(D), Expected = 33.76, Std = 1.1100, ChiSquare = 1.5917e-02 1.Q43 H = 7.533(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.4426e-01 1.Q43 HA = 4.427(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.2123e-01 1.Q43 HB2 = 2.534(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.2868e-02 1.Q43 HB3 = 1.720(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.8398e-01 1.Q43 HG2 = 2.339(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.4390e-01 1.Q43 HG3 = 2.650(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.1447e-01 1.Q43 HE21 = 8.669(D), Expected = 7.24, Std = 0.4500, ChiSquare = 1.4955e-03 1.Q43 HE22 = 7.229(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.3479e-01 1.Q43 N = 115.236(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.9609e-01 1.Q43 NE2 = 112.193(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.5104e-01 1.A44 CA = 51.786(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9408e-01 1.A44 CB = 18.691(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6162e-01 1.A44 H = 7.159(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2741e-02 1.A44 HA = 4.384(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.7808e-01 1.A44 HB1 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A44 HB2 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A44 HB3 = 1.488(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9558e-01 1.A44 N = 125.021(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.1290e-01 1.P45 C = 176.110(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.7168e-01 1.P45 CA = 64.068(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.2730e-01 1.P45 CB = 32.723(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.5940e-01 1.P45 CG = 28.220(D), Expected = 27.17, Std = 1.0900, ChiSquare = 3.3540e-01 1.P45 CD = 51.256(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4443e-01 1.P45 HA = 4.472(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.2729e-01 1.P45 HB2 = 1.997(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.1255e-01 1.P45 HB3 = 2.351(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.2956e-01 1.P45 HG2 = 2.107(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.6802e-01 1.P45 HG3 = 2.118(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.0887e-01 1.P45 HD2 = 3.676(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.4078e-01 1.P45 HD3 = 3.853(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.3323e-01 1.K46 CA = 58.148(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.8607e-01 1.K46 CB = 34.624(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.0285e-01 1.K46 CG = 25.433(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.3085e-01 1.K46 CD = 29.797(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.3834e-01 1.K46 CE = 43.133(D), Expected = 41.89, Std = 0.8200, ChiSquare = 1.2956e-01 1.K46 H = 8.069(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4018e-01 1.K46 HA = 4.229(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2576e-01 1.K46 HB2 = 1.747(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.9498e-01 1.K46 HB3 = 1.905(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.4113e-01 1.K46 HG2 = 1.480(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.7224e-01 1.K46 HG3 = 1.480(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.4244e-01 1.K46 HD2 = 1.727(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.9485e-01 1.K46 HD3 = 1.727(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.6376e-01 1.K46 HE2 = 3.074(D), Expected = 2.92, Std = 0.1900, ChiSquare = 4.1764e-01 1.K46 HE3 = 3.074(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.1222e-01 1.K46 N = 127.907(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.8937e-02