Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.29 L 0.23 K 0.13 F 0.1 N 0.07 Y 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 175.584(D) CA :: 54.646(D) CB :: 41.319(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>> HA :: 4.635(D) HB2 :: 2.675(D) HB3 :: 2.529(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) 1.Q3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.27 C 0.23 M 0.08 E 0.05 R 0.02 C Shift Assignments>> C :: 175.570(D) CA :: 55.609(D) CB :: 29.573(D) CG :: 33.604(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 :: 8.340(D) HA :: 4.372(D) HB2 :: 2.093(D) HB3 :: 1.974(D) HG2 :: 2.353(D) HG3 :: 2.353(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 :: 120.207(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.62 C 0.21 G 0.11 A 0.02 K 0.01 C Shift Assignments>> C :: 177.610(D) CA :: 54.395(D) CB :: 43.488(D) CG :: 26.485(D) CD1 :: 23.686(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 :: 8.236(D) HA :: 4.667(D) HB2 :: 1.713(D) HB3 :: 1.483(D) HG :: 0.930(D) HD11 :: 0.908(D) HD12 :: 0.908(D) HD13 :: 0.908(D) HD21 :: 0.930(D) HD22 :: 0.930(D) HD23 :: 0.930(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 :: 123.420(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.81 C 0.17 C Shift Assignments>> C :: 175.445(D) CA :: 60.470(D) CB :: 71.172(D) CG2 :: 21.710(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.597(D) HA :: 4.484(D) HB :: 4.755(D) HG21 :: 1.333(D) HG22 :: 1.333(D) HG23 :: 1.333(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.063(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 K 0.17 Q 0.15 E 0.15 I 0.09 R 0.01 M 0.01 C Shift Assignments>> C :: 179.457(D) CA :: 60.179(D) CB :: 29.021(D) CG :: 34.698(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 :: 9.000(D) HA :: 3.983(D) HB2 :: 2.054(D) HB3 :: 2.054(D) HG2 :: 2.378(D) HG3 :: 2.378(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 :: 120.549(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.28 I 0.26 K 0.05 Q 0.02 C Shift Assignments>> C :: 179.173(D) CA :: 59.965(D) CB :: 28.975(D) CG :: 36.399(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 :: 8.668(D) HA :: 4.063(D) HB2 :: 2.029(D) HB3 :: 1.915(D) HG2 :: 2.307(D) HG3 :: 2.307(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 :: 119.504(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.31 E 0.21 K 0.18 Q 0.18 I 0.06 R 0.01 M 0.01 HN Overlap>> 1.E120 1.E120 C Shift Assignments>> C :: 177.820(D) CA :: 58.711(D) CB :: 28.893(D) CG :: 34.971(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 :: 7.656(D) HA :: 3.776(D) HB2 :: 2.291(D) HB3 :: 1.553(D) HG2 :: 2.236(D) HG3 :: 2.236(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 :: 120.344(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.87 C 0.12 HN Overlap>> 1.N60 1.N60 C Shift Assignments>> C :: 177.862(D) CA :: 66.125(D) CB :: 37.525(D) CG1 :: 29.913(D) CG2 :: 17.199(D) CD1 :: 12.828(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.236(D) HA :: 3.606(D) HB :: 1.925(D) HG12 :: 1.761(D) HG13 :: 1.090(D) HG21 :: 1.096(D) HG22 :: 1.096(D) HG23 :: 1.096(D) HD11 :: 0.853(D) HD12 :: 0.853(D) HD13 :: 0.853(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 :: 118.976(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.65 A 0.26 I 0.05 C 0.02 HN Overlap>> 2.L15 2.L15 C Shift Assignments>> C :: 180.976(D) CA :: 55.451(D) CB :: 17.577(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.986(D) HA :: 4.121(D) HB1 :: 1.529(D) HB2 :: 1.529(D) HB3 :: 1.529(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.164(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.32 I 0.19 K 0.07 Q 0.03 HN Overlap>> 2.I12 2.I12 C Shift Assignments>> C :: 180.253(D) CA :: 59.470(D) CB :: 29.088(D) CG :: 36.254(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 :: 7.785(D) HA :: 4.090(D) HB2 :: 1.962(D) HB3 :: 2.075(D) HG2 :: 2.323(D) HG3 :: 2.323(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 :: 119.797(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 E 0.2 Y 0.19 I 0.13 F 0.12 M 0.03 K 0.01 HN Overlap>> 1.L32 1.L32 C Shift Assignments>> C :: 178.889(D) CA :: 58.530(D) CB :: 37.084(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 :: 8.627(D) HA :: 5.025(D) HB2 :: 3.579(D) HB3 :: 3.449(D) HD1 :: 6.761(D) HD2 :: 6.761(D) HE1 :: 7.200(D) HE2 :: 7.200(D) HZ :: 7.310(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 :: 120.651(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 R 0.22 K 0.18 G 0.07 C Shift Assignments>> C :: 179.309(D) CA :: 60.186(D) CB :: 31.767(D) CG :: 25.675(D) CD :: 28.819(D) CE :: 43.311(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.213(D) HA :: 4.058(D) HB2 :: 1.927(D) HB3 :: 1.927(D) HG2 :: 1.035(D) HG3 :: 1.250(D) HD2 :: 1.381(D) HD3 :: 1.234(D) HE2 :: 2.594(D) HE3 :: 2.594(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 :: 123.625(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.32 I 0.19 K 0.07 Q 0.03 C Shift Assignments>> C :: 179.813(D) CA :: 59.499(D) CB :: 29.095(D) CG :: 36.202(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 :: 7.949(D) HA :: 4.163(D) HB2 :: 2.214(D) HB3 :: 2.215(D) HG2 :: 2.309(D) HG3 :: 2.309(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 :: 120.514(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.54 A 0.37 I 0.04 C 0.03 C Shift Assignments>> C :: 178.532(D) CA :: 55.335(D) CB :: 18.252(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.992(D) HA :: 4.280(D) HB1 :: 2.070(D) HB2 :: 2.070(D) HB3 :: 2.070(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.882(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.52 F 0.16 Y 0.15 C 0.14 C Shift Assignments>> C :: 177.922(D) CA :: 62.210(D) CB :: 39.637(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 :: 8.719(D) HA :: 3.324(D) HB2 :: 3.253(D) HB3 :: 3.049(D) HD1 :: 6.800(D) HD2 :: 6.800(D) HE1 :: 7.123(D) HE2 :: 7.123(D) HZ :: 7.056(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 :: 118.634(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.602(D) CA :: 61.589(D) CB :: 63.352(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.133(D) HA :: 4.141(D) HB2 :: 4.063(D) HB3 :: 4.063(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 :: 113.302(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 C 0.37 R 0.01 C Shift Assignments>> C :: 177.523(D) CA :: 57.364(D) CB :: 41.267(D) CG :: 26.495(D) CD1 :: 25.402(D) CD2 :: 23.761(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 :: 7.406(D) HA :: 4.026(D) HB2 :: 1.824(D) HB3 :: 1.505(D) HG :: 1.647(D) HD11 :: 0.837(D) HD12 :: 0.837(D) HD13 :: 0.837(D) HD21 :: 0.672(D) HD22 :: 0.672(D) HD23 :: 0.672(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 :: 120.617(D) Ave N Shift Values>> N :: 121.86(3.9) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 K 0.2 Y 0.19 C 0.11 I 0.08 L 0.08 R 0.04 D 0.02 C Shift Assignments>> C :: 176.803(D) CA :: 59.221(D) CB :: 41.600(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 :: 7.143(D) HA :: 4.209(D) HB2 :: 2.722(D) HB3 :: 2.679(D) HD1 :: 7.321(D) HD2 :: 7.321(D) HE1 :: 7.371(D) HE2 :: 7.371(D) HZ :: 7.371 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 :: 113.234(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.56 D 0.19 C 0.08 F 0.05 Y 0.05 L 0.04 HN Overlap>> 1.E54 1.E54 2.R11 2.R11 C Shift Assignments>> C :: 177.189(D) CA :: 52.457(D) CB :: 39.017(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 :: 7.778(D) HA :: 4.600(D) HB2 :: 2.333(D) HB3 :: 1.497(S) 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 :: 116.618(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 K 0.35 R 0.23 C Shift Assignments>> C :: 178.310(D) CA :: 58.116(D) CB :: 32.507(D) CG :: 24.066(D) CD :: 27.925(D) CE :: 42.183(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 :: 7.791(D) HA :: 4.019(D) HB2 :: 1.911(D) HB3 :: 1.911(D) HG2 :: 1.506(D) HG3 :: 1.506(D) HD2 :: 1.688(D) HD3 :: 1.688(D) HE2 :: 3.041(D) HE3 :: 3.041(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 :: 124.138(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.25 L 0.07 C 0.07 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.740(D) CA :: 52.822(D) CB :: 39.498(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 :: 8.078(D) HA :: 4.624(D) HB2 :: 3.084(D) HB3 :: 2.642(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 :: 114.157(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.183(D) CA :: 47.187(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.681(D) HA2 :: 3.892(D) HA3 :: 3.892(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.303(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 N 0.24 L 0.15 F 0.09 Y 0.07 C 0.06 K 0.02 C Shift Assignments>> C :: 177.428(D) CA :: 53.685(D) CB :: 40.338(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 :: 8.474(D) HA :: 4.545(D) HB2 :: 3.077(D) HB3 :: 2.471(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 :: 120.959(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> C :: 173.894(D) CA :: 45.377(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.563(S) HA2 :: 4.391(D) HA3 :: 3.738(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.858(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 T 0.46 C Shift Assignments>> C :: 173.168(D) CA :: 59.644(D) CB :: 72.817(D) CG2 :: 22.121(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.230(D) HA :: 5.456(D) HB :: 3.873(D) HG21 :: 1.068(D) HG22 :: 1.068(D) HG23 :: 1.068(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.072(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 176.205(D) CA :: 61.200(D) CB :: 39.920(D) CG1 :: 26.632(D) CG2 :: 17.199(D) CD1 :: 15.285(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 :: 9.940(D) HA :: 4.849(D) HB :: 1.810(D) HG12 :: 1.330(D) HG13 :: 0.210(D) HG21 :: 0.972(D) HG22 :: 0.972(D) HG23 :: 0.972(D) HD11 :: 0.315(D) HD12 :: 0.315(D) HD13 :: 0.315(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 :: 126.462(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.51 C 0.47 C Shift Assignments>> C :: 176.711(D) CA :: 59.352(D) CB :: 72.635(D) CG2 :: 21.847(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.371(D) HA :: 4.933(D) HB :: 4.821(D) HG21 :: 1.304(D) HG22 :: 1.304(D) HG23 :: 1.304(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.276(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.85 C 0.14 C Shift Assignments>> C :: 177.156(D) CA :: 66.436(D) CB :: 67.731(D) CG2 :: 23.214(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.140(D) HA :: 3.750(D) HB :: 4.191(D) HG21 :: 1.281(D) HG22 :: 1.281(D) HG23 :: 1.281(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.721(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.41 R 0.11 G 0.01 C Shift Assignments>> C :: 179.977(D) CA :: 59.212(D) CB :: 32.397(D) CG :: 25.104(D) CD :: 29.259(D) CE :: 42.446(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 :: 7.601(D) HA :: 4.114(D) HB2 :: 1.848(D) HB3 :: 1.848(D) HG2 :: 1.407(D) HG3 :: 1.511(D) HD2 :: 1.694(D) HD3 :: 1.694(D) HE2 :: 2.994(D) HE3 :: 2.994(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 :: 120.720(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.48 I 0.37 E 0.12 C Shift Assignments>> C :: 179.329(D) CA :: 59.567(D) CB :: 29.434(D) CG :: 38.252(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 :: 7.687(D) HA :: 4.029(D) HB2 :: 2.790(S) HB3 :: 2.380(D) HG2 :: 2.565(D) HG3 :: 2.340(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 :: 121.916(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.45 C 0.44 R 0.07 G 0.02 HN Overlap>> 1.F12 1.F12 C Shift Assignments>> C :: 178.894(D) CA :: 58.298(D) CB :: 42.416(D) CG :: 26.508(D) CD1 :: 23.351(D) CD2 :: 25.812(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 :: 8.597(D) HA :: 4.157(D) HB2 :: 1.832(D) HB3 :: 1.320(D) HG :: 1.302(D) HD11 :: 0.553(D) HD12 :: 0.553(D) HD13 :: 0.553(D) HD21 :: 0.449(D) HD22 :: 0.449(D) HD23 :: 0.449(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 :: 120.754(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.48 G 0.18 A 0.15 C 0.06 N 0.05 D 0.01 C Shift Assignments>> C :: 175.051(D) CA :: 48.431(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.744(D) HA2 :: 3.943(D) HA3 :: 3.523(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.850(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.804(D) CA :: 67.194(D) CB :: 68.710(D) CG2 :: 21.437(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.102(D) HA :: 3.942(D) HB :: 4.394(D) HG21 :: 1.284(D) HG22 :: 1.284(D) HG23 :: 1.284(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.395(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 178.232(D) CA :: 66.428(D) CB :: 31.274(D) CG1 :: 23.214(D) CG2 :: 20.343(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 :: 7.589(D) HA :: 3.581(D) HB :: 2.041(D) HG11 :: 0.780(D) HG12 :: 0.780(D) HG13 :: 0.780(D) HG21 :: 0.514(D) HG22 :: 0.514(D) HG23 :: 0.514(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.600(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 M 0.2 Q 0.18 K 0.07 E 0.01 HN Overlap>> 1.D131 1.D131 C Shift Assignments>> C :: 179.123(D) CA :: 59.204(D) CB :: 31.226(D) CG :: 32.921 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.310(D) HA :: 3.943(D) HB2 :: 2.039(D) HB3 :: 2.039(D) HG2 :: 2.483(D) HG3 :: 2.370(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.028(D) Ave N Shift Values>> N :: 120.09(3.57) 1.R37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 K 0.3 R 0.11 HN Overlap>> 1.V142 1.V142 C Shift Assignments>> C :: 181.372 CA :: 59.110(D) CB :: 29.980(D) CG :: 29.336(D) CD :: 41.943(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.597(D) HA :: 4.734(D) HB2 :: 1.921(D) HB3 :: 1.921(D) HG2 :: 1.869(D) HG3 :: 1.869(D) HD2 :: 3.302(D) HD3 :: 3.123(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.010(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.E123 1.E123 C Shift Assignments>> C :: 174.599 CA :: 61.993(D) CB :: 62.857(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.041(D) HA :: 4.296(D) HB2 :: 3.806(D) HB3 :: 4.106(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 :: 119.079(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.68 C 0.21 A 0.1 C Shift Assignments>> C :: 176.954(D) CA :: 54.030(D) CB :: 41.719(D) CG :: 26.222(D) CD1 :: 23.488(D) CD2 :: 22.667(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 :: 7.235(D) HA :: 4.346(D) HB2 :: 1.770(D) HB3 :: 1.770(D) HG :: 0.828(D) HD11 :: 0.786(D) HD12 :: 0.786(D) HD13 :: 0.786(D) HD21 :: 0.694(D) HD22 :: 0.694(D) HD23 :: 0.694(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 :: 119.079(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.03 C Shift Assignments>> C :: 174.418(D) CA :: 45.632(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.803(D) HA2 :: 4.202(D) HA3 :: 3.779(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.705(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.33 C 0.23 K 0.22 M 0.16 E 0.02 R 0.01 HN Overlap>> 1.E127 1.E127 C Shift Assignments>> C :: 174.011(D) CA :: 53.782(D) CB :: 29.956(D) CG :: 33.316(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 :: 7.778(D) HA :: 4.393(D) HB2 :: 2.102(D) HB3 :: 1.506(D) HG2 :: 1.828(D) HG3 :: 1.828(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 :: 117.814(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.61 D 0.18 C 0.07 L 0.04 F 0.03 Y 0.03 C Shift Assignments>> C :: 174.176 CA :: 51.201(D) CB :: 39.218(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 :: 8.606(D) HA :: 5.172(D) HB2 :: 2.770(D) HB3 :: 2.496(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 :: 116.306(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.84 P 0.15 C Shift Assignments>> C :: 177.621(D) CA :: 62.177(D) CB :: 31.932(D) CG :: 30.050(D) CD :: 49.736(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 :: 4.747(D) HB2 :: 2.171(D) HB3 :: 1.905(D) HG2 :: 1.885(D) HG3 :: 1.885(D) HD2 :: 3.580(D) HD3 :: 3.216(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.T44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 175.248(D) CA :: 60.440(D) CB :: 71.131(D) CG2 :: 21.969(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.755(D) HA :: 4.487(D) HB :: 4.749(D) HG21 :: 1.330(D) HG22 :: 1.330(D) HG23 :: 1.330(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.721(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.24 I 0.2 K 0.09 Q 0.06 C Shift Assignments>> C :: 178.936(D) CA :: 60.126(D) CB :: 28.819(D) CG :: 35.655(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 :: 8.774(D) HA :: 3.985(D) HB2 :: 2.055(D) HB3 :: 2.162(D) HG2 :: 2.333(D) HG3 :: 2.333(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 :: 120.651(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.52 A 0.41 I 0.03 C 0.02 C Shift Assignments>> C :: 180.235(D) CA :: 55.046(D) CB :: 18.129(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.236(D) HA :: 4.117(D) HB1 :: 1.406(D) HB2 :: 1.406(D) HB3 :: 1.406(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.651(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.34 I 0.18 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.984(D) CA :: 59.140(D) CB :: 29.385(D) CG :: 36.602(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 :: 7.638(D) HA :: 3.982(D) HB2 :: 1.847(D) HB3 :: 1.847(D) HG2 :: 2.314(D) HG3 :: 2.314(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 :: 118.942(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.54 C 0.37 R 0.06 G 0.01 C Shift Assignments>> C :: 178.804(D) CA :: 57.724(D) CB :: 42.356(D) CG :: 26.495(D) CD1 :: 25.812(D) CD2 :: 23.214(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 :: 8.059(D) HA :: 3.985(D) HB2 :: 2.065(D) HB3 :: 1.150(D) HG :: 1.711(D) HD11 :: 0.815(D) HD12 :: 0.815(D) HD13 :: 0.815(D) HD21 :: 0.700(D) HD22 :: 0.700(D) HD23 :: 0.700(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 :: 119.831(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 Q 0.24 K 0.2 E 0.08 R 0.06 I 0.04 C Shift Assignments>> C :: 178.437(D) CA :: 58.735(D) CB :: 27.998(D) CG :: 34.190(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 :: 8.287(D) HA :: 3.815(D) HB2 :: 2.222(D) HB3 :: 2.163(D) HG2 :: 2.492(D) HG3 :: 2.438(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.566(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.25 C 0.12 L 0.1 D 0.09 I 0.06 K 0.04 N 0.01 HN Overlap>> 1.D122 1.D122 C Shift Assignments>> C :: 179.039(D) CA :: 57.692(D) CB :: 40.373(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 :: 8.004(D) HA :: 4.333(D) HB2 :: 2.761(D) HB3 :: 2.676(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 :: 120.138(D) Ave N Shift Values>> N :: 120.65(3.86) 1.M51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.55 M 0.33 Q 0.09 E 0.01 HN Overlap>> 1.Q143 1.Q143 C Shift Assignments>> C :: 179.808(D) CA :: 59.059(D) CB :: 33.125(D) CG :: 32.551(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.852(D) HA :: 4.100(D) HB2 :: 1.913(D) HB3 :: 1.913(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.489(D) Ave N Shift Values>> N :: 120.09(3.57) 1.I52 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 :: 178.088(D) CA :: 64.263(D) CB :: 36.303(D) CG1 :: 28.819(D) CG2 :: 16.242(D) CD1 :: 11.320(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 :: 7.968(D) HA :: 3.850(D) HB :: 2.127(D) HG12 :: 1.599(D) HG13 :: 1.391(D) HG21 :: 0.809(D) HG22 :: 0.809(D) HG23 :: 0.809(D) HD11 :: 0.728(D) HD12 :: 0.728(D) HD13 :: 0.728(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 :: 119.933(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.22 C 0.2 F 0.17 N 0.13 E 0.09 D 0.05 I 0.04 M 0.03 L 0.02 HN Overlap>> 1.R106 1.R106 C Shift Assignments>> C :: 177.236(D) CA :: 56.081(D) CB :: 37.958(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 :: 8.780(D) HA :: 4.460(D) HB2 :: 3.068(D) HB3 :: 2.952(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 :: 118.156(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.36 I 0.07 K 0.06 Q 0.06 M 0.05 HN Overlap>> 1.D20 1.D20 C Shift Assignments>> C :: 177.007(D) CA :: 58.874(D) CB :: 30.173(D) CG :: 35.928(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 :: 7.669(D) HA :: 4.108(D) HB2 :: 2.344(D) HB3 :: 2.194(D) HG2 :: 2.477(D) HG3 :: 2.477(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 :: 116.618(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.55 C 0.44 C Shift Assignments>> C :: 175.302(D) CA :: 60.840(D) CB :: 33.012(D) CG1 :: 22.394(D) CG2 :: 21.027(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 :: 7.174(D) HA :: 4.248(D) HB :: 2.101(D) HG11 :: 0.711(D) HG12 :: 0.711(D) HG13 :: 0.711(D) HG21 :: 0.803(D) HG22 :: 0.803(D) HG23 :: 0.803(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 :: 111.559(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 N 0.23 L 0.16 F 0.08 Y 0.07 C 0.06 K 0.03 C Shift Assignments>> C :: 175.893(D) CA :: 53.651(D) CB :: 40.482(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 :: 7.748(D) HA :: 4.531(D) HB2 :: 2.773(D) HB3 :: 2.547(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 :: 121.472(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.7 M 0.2 C 0.04 L 0.02 V 0.01 C Shift Assignments>> C :: 178.762(D) CA :: 54.488(D) CB :: 19.544(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.078(D) HA :: 4.229(D) HB1 :: 1.547(D) HB2 :: 1.547(D) HB3 :: 1.547(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.624(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.27 L 0.08 C 0.07 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.990(D) CA :: 52.800(D) CB :: 39.647(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 :: 8.255(D) HA :: 4.653(D) HB2 :: 3.089(D) HB3 :: 2.655(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 :: 114.020(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 C 0.07 L 0.04 A 0.01 HN Overlap>> 1.G132 1.G132 C Shift Assignments>> C :: 175.035(D) CA :: 47.164(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.595(D) HA2 :: 3.938(D) HA3 :: 3.806(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.585(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.58 C 0.15 Y 0.05 D 0.05 F 0.04 E 0.04 M 0.03 L 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 176.861(D) CA :: 52.766(D) CB :: 37.441(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 :: 8.212(D) HA :: 4.627(D) HB2 :: 3.317(D) HB3 :: 2.648(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 :: 118.976(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.302(D) CA :: 45.546(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.587(S) HA2 :: 4.303(D) HA3 :: 3.519(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.507(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 T 0.47 C Shift Assignments>> C :: 173.126(D) CA :: 59.390(D) CB :: 72.531(D) CG2 :: 22.296(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.662(D) HA :: 4.824(D) HB :: 4.056(D) HG21 :: 1.162(D) HG22 :: 1.162(D) HG23 :: 1.162(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 108.243(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 C 0.41 C Shift Assignments>> C :: 175.663(D) CA :: 59.071(D) CB :: 39.256(D) CG1 :: 27.179(D) CG2 :: 18.429(D) CD1 :: 13.330(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.761(D) HA :: 5.301(D) HB :: 2.189(D) HG12 :: 1.623(D) HG13 :: 1.340(D) HG21 :: 1.286(D) HG22 :: 1.286(D) HG23 :: 1.286(D) HD11 :: 1.060(D) HD12 :: 1.060(D) HD13 :: 1.060(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 :: 123.830(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.26 N 0.1 K 0.08 R 0.06 C 0.05 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> C :: 176.057(D) CA :: 51.975(D) CB :: 42.121(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 :: 8.902(D) HA :: 5.493(D) HB2 :: 3.196(D) HB3 :: 2.845(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 :: 128.411(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.34 C 0.32 V 0.23 Y 0.03 E 0.02 F 0.02 C Shift Assignments>> C :: 173.634(D) CA :: 63.115(D) CB :: 35.818(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 :: 8.951(D) HA :: 3.997(D) HB2 :: 2.812(D) HB3 :: 2.080(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 :: 118.498(D) Ave N Shift Values>> N :: 120.45(4.18) 1.P66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.6 C 0.32 G 0.07 C Shift Assignments>> C :: 179.973(D) CA :: 66.825(D) CB :: 30.460(D) CG :: 27.589 CD :: 48.916(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 :: 3.863(D) HB2 :: 2.227(D) HB3 :: 1.906(D) HG2 :: 1.964 HG3 :: 1.964 HD2 :: 3.766(D) HD3 :: 3.766(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.E67 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.44 E 0.29 I 0.22 K 0.02 M 0.01 C Shift Assignments>> C :: 179.459(D) CA :: 59.077(D) CB :: 29.675(D) CG :: 37.432(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 :: 8.291(D) HA :: 4.010(D) HB2 :: 2.651(D) HB3 :: 2.108(D) HG2 :: 3.051(S) HG3 :: 2.336(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 :: 117.814(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.39 F 0.22 Y 0.19 C 0.15 K 0.01 C Shift Assignments>> C :: 176.499(D) CA :: 61.666(D) CB :: 40.559(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 :: 8.676(D) HA :: 3.721(D) HB2 :: 3.401(D) HB3 :: 3.138(D) HD1 :: 6.846 HD2 :: 6.846 HE1 :: 7.200 HE2 :: 7.200 HZ :: 7.132 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 :: 123.522(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.57 C 0.42 C Shift Assignments>> C :: 178.366(D) CA :: 58.130(D) CB :: 41.195(D) CG :: 26.098(D) CD1 :: 24.533(D) CD2 :: 25.128(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 :: 8.987(D) HA :: 3.350(D) HB2 :: 1.276(D) HB3 :: 1.160(D) HG :: 1.135(D) HD11 :: 0.696(D) HD12 :: 0.696(D) HD13 :: 0.696(D) HD21 :: 0.668(D) HD22 :: 0.668(D) HD23 :: 0.668(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 :: 120.275(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 176.149(D) CA :: 66.622(D) CB :: 68.357(D) CG2 :: 23.214(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.620(D) HA :: 3.750(D) HB :: 4.194(D) HG21 :: 1.280(D) HG22 :: 1.280(D) HG23 :: 1.280(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.840(D) Ave N Shift Values>> N :: 115.42(4.75) 1.M71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 M 0.18 K 0.15 Q 0.02 R 0.01 C Shift Assignments>> C :: 177.410(D) CA :: 58.906(D) CB :: 31.000(D) CG :: 30.597(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.064(D) HA :: 3.910(D) HB2 :: 2.058(D) HB3 :: 2.058(D) HG2 :: 2.245(D) HG3 :: 2.245(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.856(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M72 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.3 K 0.25 Q 0.21 M 0.18 R 0.02 C Shift Assignments>> C :: 178.237(D) CA :: 57.129(D) CB :: 30.064(D) CG :: 32.511(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.406 HA :: 3.627(D) HB2 :: 0.762(S) HB3 :: 1.047(D) HG2 :: 1.410(D) HG3 :: 1.410(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 115.045 Ave N Shift Values>> N :: 120.09(3.57) 1.A73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.48 M 0.45 C 0.02 I 0.02 C Shift Assignments>> C :: 179.866(D) CA :: 54.680(D) CB :: 18.204(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.267(D) HA :: 4.003(D) HB1 :: 1.392(D) HB2 :: 1.392(D) HB3 :: 1.392(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.002(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.45 C 0.44 G 0.07 K 0.03 C Shift Assignments>> C :: 178.696(D) CA :: 58.386(D) CB :: 30.318(D) CG :: 27.179(D) CD :: 43.442(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.351(D) HA :: 4.106(D) HB2 :: 1.860(D) HB3 :: 1.860(D) HG2 :: 1.591(D) HG3 :: 1.730(D) HD2 :: 3.115(D) HD3 :: 3.115(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.866(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.87 K 0.11 C Shift Assignments>> C :: 178.204(D) CA :: 56.995(D) CB :: 31.834(D) CG :: 24.705(D) CD :: 28.089(D) CE :: 39.619(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 :: 7.931(D) HA :: 4.246(D) HB2 :: 1.862(D) HB3 :: 1.714(D) HG2 :: 1.451(D) HG3 :: 1.367(D) HD2 :: 1.533(D) HD3 :: 1.533(D) HE2 :: 2.753(D) HE3 :: 2.592(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 :: 117.712(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 C 0.16 M 0.16 R 0.11 H 0.09 Q 0.09 W 0.08 E 0.06 V 0.02 C Shift Assignments>> C :: 176.759(D) CA :: 56.978(D) CB :: 32.511(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.949(D) HA :: 4.397(D) HB2 :: 2.695(D) HB3 :: 2.160(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.566(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.46 C 0.4 R 0.12 C Shift Assignments>> C :: 176.327 CA :: 56.518(D) CB :: 32.724(D) CG :: 24.718(D) CD :: 28.945(D) CE :: 41.986(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 :: 7.595 HA :: 4.345(D) HB2 :: 1.950(D) HB3 :: 1.828(D) HG2 :: 1.453(D) HG3 :: 1.453(D) HD2 :: 1.694(D) HD3 :: 1.694(D) HE2 :: 3.002(D) HE3 :: 3.002(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 :: 118.464 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.32 L 0.23 K 0.11 N 0.1 F 0.07 Y 0.05 C 0.05 R 0.02 C Shift Assignments>> C :: 176.009(D) CA :: 53.908(D) CB :: 41.390(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 :: 7.736 HA :: 4.615(D) HB2 :: 2.739(D) HB3 :: 2.682(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 :: 119.933 Ave N Shift Values>> N :: 120.65(3.86) 1.T79 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 :: 174.129(D) CA :: 61.693(D) CB :: 69.978(D) CG2 :: 21.459(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.084(D) HA :: 4.342(D) HB :: 4.142(D) HG21 :: 1.218(D) HG22 :: 1.218(D) HG23 :: 1.218(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.592(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.25 K 0.13 N 0.08 F 0.07 Y 0.05 C 0.04 R 0.03 C Shift Assignments>> C :: 175.576(D) CA :: 53.881(D) CB :: 41.608(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 :: 8.511(D) HA :: 4.890(D) HB2 :: 2.658(D) HB3 :: 2.506(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 :: 125.573(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.874(D) CA :: 57.339(D) CB :: 65.340(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.548(D) HA :: 4.560(D) HB2 :: 4.279(D) HB3 :: 4.019(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 :: 117.848(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.27 I 0.23 K 0.07 Q 0.03 C Shift Assignments>> C :: 178.254(D) CA :: 60.180(D) CB :: 29.064(D) CG :: 36.039(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 :: 8.877(D) HA :: 4.008(D) HB2 :: 2.142(D) HB3 :: 2.038(D) HG2 :: 2.424(D) HG3 :: 2.323(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.565(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 I 0.39 E 0.17 K 0.01 C Shift Assignments>> C :: 178.818(D) CA :: 59.955(D) CB :: 29.062(D) CG :: 37.630(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 :: 8.523(D) HA :: 4.115(D) HB2 :: 2.054(D) HB3 :: 1.959(D) HG2 :: 2.372(D) HG3 :: 2.372(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 :: 117.541(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.34 I 0.17 K 0.06 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.550(D) CA :: 59.466(D) CB :: 29.463(D) CG :: 36.338(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 :: 7.700(D) HA :: 3.971(D) HB2 :: 2.340(D) HB3 :: 2.111(D) HG2 :: 2.351(D) HG3 :: 2.351(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 :: 120.617(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 178.459(D) CA :: 65.457(D) CB :: 37.122(D) CG1 :: 29.229(D) CG2 :: 18.976(D) CD1 :: 12.824(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.181(D) HA :: 3.917(D) HB :: 2.203(D) HG12 :: 1.818(D) HG13 :: 1.077(D) HG21 :: 1.145(D) HG22 :: 1.145(D) HG23 :: 1.145(D) HD11 :: 0.770(D) HD12 :: 0.770(D) HD13 :: 0.770(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 :: 122.360(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 R 0.39 K 0.07 G 0.05 C Shift Assignments>> C :: 179.239(D) CA :: 60.036(D) CB :: 29.519(D) CG :: 26.915(D) CD :: 43.028(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.621(D) HA :: 4.137(D) HB2 :: 2.079(D) HB3 :: 1.873(D) HG2 :: 1.565(D) HG3 :: 1.565(D) HD2 :: 2.978(D) HD3 :: 2.978(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.335(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.32 I 0.22 K 0.05 Q 0.01 HN Overlap>> 1.D129 1.D129 C Shift Assignments>> C :: 179.289(D) CA :: 59.396(D) CB :: 29.200(D) CG :: 36.612(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 :: 7.992(D) HA :: 4.095(D) HB2 :: 2.180(D) HB3 :: 2.084(D) HG2 :: 2.428(D) HG3 :: 2.335(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 :: 117.951(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.64 A 0.27 I 0.05 C 0.02 C Shift Assignments>> C :: 178.932(D) CA :: 55.483(D) CB :: 17.712(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.029(D) HA :: 4.200(D) HB1 :: 1.858(D) HB2 :: 1.858(D) HB3 :: 1.858(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.506(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.53 Y 0.15 C 0.15 F 0.15 C Shift Assignments>> C :: 177.597(D) CA :: 62.136(D) CB :: 39.189(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 :: 8.584(D) HA :: 3.324(D) HB2 :: 3.324(D) HB3 :: 2.777(D) HD1 :: 6.660(D) HD2 :: 6.660(D) HE1 :: 7.049(D) HE2 :: 7.049(D) HZ :: 7.201(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 :: 118.874(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 R 0.43 G 0.07 K 0.04 C Shift Assignments>> C :: 177.285(D) CA :: 58.648(D) CB :: 30.174(D) CG :: 27.722(D) CD :: 43.482(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.833(D) HA :: 3.872(D) HB2 :: 2.000(D) HB3 :: 2.000(D) HG2 :: 1.784(D) HG3 :: 1.784(D) HD2 :: 3.259(D) HD3 :: 3.259(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.276(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.V91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 176.091(D) CA :: 65.814(D) CB :: 30.908(D) CG1 :: 22.804(D) CG2 :: 20.890(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 :: 7.369(D) HA :: 3.476(D) HB :: 2.255(D) HG11 :: 1.059(D) HG12 :: 1.059(D) HG13 :: 1.059(D) HG21 :: 0.498(D) HG22 :: 0.498(D) HG23 :: 0.498(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 :: 118.224(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 Y 0.19 K 0.17 C 0.12 I 0.12 L 0.05 R 0.04 D 0.01 C Shift Assignments>> C :: 176.424(D) CA :: 59.900(D) CB :: 41.661(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 :: 6.918(D) HA :: 4.210(D) HB2 :: 2.851(D) HB3 :: 2.700(D) HD1 :: 7.283 HD2 :: 7.283 HE1 :: 7.386 HE2 :: 7.386 HZ :: 7.521 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 :: 113.370(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.6 D 0.16 C 0.08 F 0.05 Y 0.04 L 0.03 HN Overlap>> 2.R11 2.R11 C Shift Assignments>> C :: 177.421(D) CA :: 52.300(D) CB :: 38.792(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 :: 7.839(D) HA :: 4.640(D) HB2 :: 2.215(D) HB3 :: 1.389(S) 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 :: 116.754(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 K 0.34 R 0.14 C Shift Assignments>> C :: 178.272(D) CA :: 58.556(D) CB :: 32.135(D) CG :: 23.762(D) CD :: 27.798(D) CE :: 41.520(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 :: 7.693(D) HA :: 3.938(D) HB2 :: 1.843(D) HB3 :: 1.843(D) HG2 :: 1.469(D) HG3 :: 1.469(D) HD2 :: 1.594(D) HD3 :: 1.594(D) HE2 :: 2.891(D) HE3 :: 2.891(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 :: 125.334(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.26 L 0.08 C 0.07 F 0.07 Y 0.06 C Shift Assignments>> C :: 177.760(D) CA :: 52.963(D) CB :: 39.553(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 :: 8.249(D) HA :: 4.551(D) HB2 :: 3.088(D) HB3 :: 2.650(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 :: 114.293(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 175.129(D) CA :: 47.115(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.730(D) HA2 :: 3.871(D) HA3 :: 3.871(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.132(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.62 C 0.11 D 0.09 Y 0.05 F 0.05 L 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 176.165(D) CA :: 52.627(D) CB :: 38.068(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 :: 8.401(D) HA :: 4.664(D) HB2 :: 3.433(D) HB3 :: 2.688(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 :: 119.694(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G98 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 172.792(D) CA :: 45.036(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.508(S) HA2 :: 4.133(D) HA3 :: 3.504(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.413(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 R 0.22 K 0.16 D 0.11 F 0.09 Y 0.06 C 0.05 G 0.01 C Shift Assignments>> C :: 175.006(D) CA :: 56.241(D) CB :: 42.663(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.711(D) HA :: 5.104(D) HB2 :: 2.608(D) HB3 :: 2.551(D) HD1 :: 6.921(D) HD2 :: 6.921(D) HE1 :: 6.771(D) HE2 :: 6.771(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 :: 116.242(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 175.334(D) CA :: 61.259(D) CB :: 39.209(D) CG1 :: 26.632(D) CG2 :: 17.199(D) CD1 :: 16.242(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 :: 10.129(D) HA :: 4.691(D) HB :: 1.887(D) HG12 :: 1.349(D) HG13 :: 0.256(D) HG21 :: 0.969(D) HG22 :: 0.969(D) HG23 :: 0.969(D) HD11 :: 0.561(D) HD12 :: 0.561(D) HD13 :: 0.561(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 :: 127.214(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.8 T 0.19 C Shift Assignments>> C :: 175.274(D) CA :: 55.689(D) CB :: 66.912(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.036(D) HA :: 4.912(D) HB2 :: 4.471(D) HB3 :: 3.980(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 :: 124.001(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.66 A 0.23 I 0.06 C 0.02 C Shift Assignments>> C :: 179.394(D) CA :: 55.804(D) CB :: 17.738(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.329(D) HA :: 3.880(D) HB1 :: 1.489(D) HB2 :: 1.489(D) HB3 :: 1.489(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.215(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.53 A 0.39 I 0.03 C 0.02 C Shift Assignments>> C :: 181.393(D) CA :: 55.173(D) CB :: 18.191(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.215(D) HA :: 4.051(D) HB1 :: 1.440(D) HB2 :: 1.440(D) HB3 :: 1.440(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.293(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 I 0.41 E 0.14 K 0.01 C Shift Assignments>> C :: 179.324(D) CA :: 59.590(D) CB :: 28.903(D) CG :: 37.965(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 :: 7.864(D) HA :: 4.055(D) HB2 :: 2.213(D) HB3 :: 2.053(D) HG2 :: 2.364(D) HG3 :: 2.364(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 :: 120.617(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.79 L 0.19 G 0.01 C Shift Assignments>> C :: 178.395(D) CA :: 58.542(D) CB :: 41.837(D) CG :: 24.171(D) CD1 :: 24.171(D) CD2 :: 25.657(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 :: 8.310(D) HA :: 4.229(D) HB2 :: 1.842(D) HB3 :: 1.302(D) HG :: 1.406(D) HD11 :: 0.664(D) HD12 :: 0.664(D) HD13 :: 0.664(D) HD21 :: 0.524(D) HD22 :: 0.524(D) HD23 :: 0.524(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 :: 120.822(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 R 0.38 G 0.09 K 0.03 HN Overlap>> 1.N53 1.N53 C Shift Assignments>> C :: 178.689(D) CA :: 60.122(D) CB :: 30.218(D) CG :: 27.726(D) CD :: 43.462(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.841(D) HA :: 3.717(D) HB2 :: 1.990(D) HB3 :: 1.990(D) HG2 :: 1.642(D) HG3 :: 1.642(D) HD2 :: 3.276(D) HD3 :: 3.191(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.190(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.H107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 W 0.17 E 0.11 R 0.09 H 0.08 I 0.08 V 0.07 Q 0.06 K 0.05 M 0.02 P 0.01 C Shift Assignments>> C :: 177.356(D) CA :: 60.111(D) CB :: 30.163(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 :: 8.181(D) HA :: 4.318(D) HB2 :: 3.314(D) HB3 :: 3.468(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 :: 120.412(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 177.343(D) CA :: 66.977(D) CB :: 31.808(D) CG1 :: 23.214(D) CG2 :: 20.753(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 :: 7.876(D) HA :: 3.581(D) HB :: 2.040(D) HG11 :: 0.782(D) HG12 :: 0.782(D) HG13 :: 0.782(D) HG21 :: 0.511(D) HG22 :: 0.511(D) HG23 :: 0.511(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 :: 118.874(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 K 0.24 M 0.2 Q 0.14 R 0.02 C Shift Assignments>> C :: 178.934(D) CA :: 57.794(D) CB :: 30.202(D) CG :: 32.045(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.230(D) HA :: 4.259(D) HB2 :: 2.023(D) HB3 :: 2.143(D) HG2 :: 2.556(D) HG3 :: 2.752(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 115.114(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 178.501(D) CA :: 66.530(D) CB :: 68.559(D) CG2 :: 21.437(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.633(D) HA :: 4.087(D) HB :: 4.295(D) HG21 :: 1.252(D) HG22 :: 1.252(D) HG23 :: 1.252(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.105(D) Ave N Shift Values>> N :: 115.42(4.75) 1.N111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 Y 0.18 E 0.18 F 0.13 N 0.12 M 0.05 I 0.03 D 0.03 K 0.01 L 0.01 C Shift Assignments>> C :: 177.162(D) CA :: 55.977(D) CB :: 37.389(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 :: 8.017(D) HA :: 4.422(D) HB2 :: 2.960(D) HB3 :: 2.754(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 :: 123.522(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.61 C 0.29 R 0.05 G 0.02 A 0.01 C Shift Assignments>> C :: 176.407(D) CA :: 55.935(D) CB :: 42.500(D) CG :: 26.359(D) CD1 :: 25.551(D) CD2 :: 23.254(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 :: 7.791(D) HA :: 4.196(D) HB2 :: 1.928(D) HB3 :: 1.633(D) HG :: 1.745(D) HD11 :: 0.801(D) HD12 :: 0.801(D) HD13 :: 0.801(D) HD21 :: 0.762(D) HD22 :: 0.762(D) HD23 :: 0.762(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 :: 118.634(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174.528(D) CA :: 45.104(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.669(D) HA2 :: 4.299(D) HA3 :: 3.680(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.996(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 E 0.22 Q 0.22 M 0.18 K 0.1 C Shift Assignments>> C :: 175.164(D) CA :: 55.256(D) CB :: 30.454(D) CG :: 34.949(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.943(D) HA :: 4.415(D) HB2 :: 1.690(D) HB3 :: 1.885(D) HG2 :: 2.055(D) HG3 :: 2.106(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 :: 121.369(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.48 C 0.34 R 0.16 C Shift Assignments>> C :: 175.421(D) CA :: 55.511(D) CB :: 31.856(D) CG :: 24.567(D) CD :: 28.915(D) CE :: 41.955(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 :: 8.474(D) HA :: 4.380(D) HB2 :: 1.754(D) HB3 :: 1.754(D) HG2 :: 1.400(D) HG3 :: 1.314(D) HD2 :: 1.660(D) HD3 :: 1.660(D) HE2 :: 2.976(D) HE3 :: 2.976(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 :: 124.890(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 L 0.23 C 0.19 R 0.03 A 0.01 C Shift Assignments>> C :: 177.985(D) CA :: 53.886(D) CB :: 44.915(D) CG :: 27.179(D) CD1 :: 24.171(D) CD2 :: 26.905(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 :: 7.998(D) HA :: 4.830(D) HB2 :: 1.586(D) HB3 :: 1.495(D) HG :: 1.548(D) HD11 :: 0.786(D) HD12 :: 0.786(D) HD13 :: 0.786(D) HD21 :: 0.712(D) HD22 :: 0.712(D) HD23 :: 0.712(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.129(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T117 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 :: 175.490(D) CA :: 60.635(D) CB :: 71.187(D) CG2 :: 21.710(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.177(D) HA :: 4.485(D) HB :: 4.746(D) HG21 :: 1.331(D) HG22 :: 1.331(D) HG23 :: 1.331(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.806(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.29 C 0.14 I 0.1 D 0.06 L 0.05 N 0.01 C Shift Assignments>> C :: 178.599(D) CA :: 57.972(D) CB :: 39.615(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 :: 8.853(D) HA :: 4.230(D) HB2 :: 2.749(D) HB3 :: 2.600(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 :: 121.061(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 E 0.28 I 0.26 K 0.05 Q 0.02 C Shift Assignments>> C :: 179.092(D) CA :: 60.013(D) CB :: 29.022(D) CG :: 36.400(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 :: 8.658(D) HA :: 4.112(D) HB2 :: 2.059(D) HB3 :: 1.956(D) HG2 :: 2.391(D) HG3 :: 2.330(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.216(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.57 I 0.22 E 0.18 M 0.01 HN Overlap>> 1.Q8 1.Q8 C Shift Assignments>> C :: 179.918(D) CA :: 59.317(D) CB :: 30.359(D) CG :: 38.115(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 :: 7.711(D) HA :: 4.033(D) HB2 :: 1.948(D) HB3 :: 1.948(D) HG2 :: 2.382(D) HG3 :: 2.382(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 :: 120.309(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.433 CA :: 66.989(D) CB :: 31.280(D) CG1 :: 23.624(D) CG2 :: 22.257(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 :: 7.974 HA :: 3.592(D) HB :: 2.216(D) HG11 :: 0.951(D) HG12 :: 0.951(D) HG13 :: 0.951(D) HG21 :: 1.010(D) HG22 :: 1.010(D) HG23 :: 1.010(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 :: 120.685 Ave N Shift Values>> N :: 121.14(4.54) 1.D122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.25 C 0.12 L 0.1 D 0.09 I 0.06 K 0.05 N 0.01 HN Overlap>> 1.D50 1.D50 C Shift Assignments>> C :: 179.048(D) CA :: 57.747(D) CB :: 40.434(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 :: 8.047(D) HA :: 4.324(D) HB2 :: 2.770(D) HB3 :: 2.642(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 :: 120.104(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 E 0.32 I 0.15 K 0.09 Q 0.05 M 0.01 HN Overlap>> 1.S38 2.K25 1.S38 2.K25 C Shift Assignments>> C :: 178.680(D) CA :: 59.371(D) CB :: 29.253(D) CG :: 36.000(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 :: 7.998(D) HA :: 3.972(D) HB2 :: 2.146(D) HB3 :: 2.052(D) HG2 :: 2.393(D) HG3 :: 2.327(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 :: 119.147(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.73 M 0.2 Q 0.04 E 0.01 C Shift Assignments>> C :: 178.143(D) CA :: 59.713(D) CB :: 33.580(D) CG :: 33.467 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.656(D) HA :: 4.296(D) HB2 :: 2.945(D) HB3 :: 2.945(D) HG2 :: 2.401(D) HG3 :: 2.322(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.147(D) Ave N Shift Values>> N :: 120.09(3.57) 1.I125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.65 I 0.34 C Shift Assignments>> C :: 178.469(D) CA :: 63.116(D) CB :: 35.879(D) CG1 :: 27.589(D) CG2 :: 16.379(D) CD1 :: 9.680(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 :: 7.821(D) HA :: 3.530(D) HB :: 2.234(D) HG12 :: 1.410(D) HG13 :: 1.410(D) HG21 :: 0.731(D) HG22 :: 0.731(D) HG23 :: 0.731(D) HD11 :: 0.612(D) HD12 :: 0.612(D) HD13 :: 0.612(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 :: 118.019(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 R 0.39 K 0.07 G 0.06 C Shift Assignments>> C :: 178.030(D) CA :: 59.515(D) CB :: 30.199(D) CG :: 28.001(D) CD :: 43.262(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.218(D) HA :: 4.033(D) HB2 :: 1.933(D) HB3 :: 1.933(D) HG2 :: 1.868(D) HG3 :: 1.706(D) HD2 :: 3.200(D) HD3 :: 3.200(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.122(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.37 I 0.12 K 0.03 M 0.03 Q 0.01 HN Overlap>> 1.Q41 1.Q41 C Shift Assignments>> C :: 177.005(D) CA :: 59.105(D) CB :: 30.043(D) CG :: 36.612(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 :: 7.717(D) HA :: 4.015(D) HB2 :: 2.327(D) HB3 :: 2.221(D) HG2 :: 2.638(D) HG3 :: 2.638(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 :: 117.780(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 A 0.37 C 0.14 K 0.02 C Shift Assignments>> C :: 177.347(D) CA :: 51.102(D) CB :: 22.802(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.223(D) HA :: 4.632(D) HB1 :: 1.464(D) HB2 :: 1.464(D) HB3 :: 1.464(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.165(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.2 N 0.12 F 0.11 Y 0.08 K 0.07 C 0.06 HN Overlap>> 1.E87 1.E87 C Shift Assignments>> C :: 175.806(D) CA :: 54.569(D) CB :: 40.846(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 :: 7.955(D) HA :: 4.501(D) HB2 :: 2.771(D) HB3 :: 2.435(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 :: 117.985(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.8 C 0.19 C Shift Assignments>> C :: 177.774(D) CA :: 63.344(D) CB :: 38.685(D) CG1 :: 27.726(D) CG2 :: 17.336(D) CD1 :: 12.414(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.377(D) HA :: 3.981(D) HB :: 2.000(D) HG12 :: 1.707(D) HG13 :: 1.305(D) HG21 :: 0.948(D) HG22 :: 0.948(D) HG23 :: 0.948(D) HD11 :: 0.900(D) HD12 :: 0.900(D) HD13 :: 0.900(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 :: 128.137(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.3 D 0.28 L 0.11 F 0.1 Y 0.09 C 0.07 HN Overlap>> 1.M36 1.M36 C Shift Assignments>> C :: 178.267(D) CA :: 53.961(D) CB :: 39.806(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 :: 8.334(D) HA :: 4.543(D) HB2 :: 3.084(D) HB3 :: 2.677(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 :: 117.062(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.01 HN Overlap>> 1.G59 1.G59 C Shift Assignments>> C :: 175.295(D) CA :: 47.367(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.669(D) HA2 :: 4.005(D) HA3 :: 3.827(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.551(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 N 0.3 L 0.12 F 0.09 Y 0.07 C 0.07 C Shift Assignments>> C :: 177.554(D) CA :: 53.658(D) CB :: 40.011(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 :: 8.371(D) HA :: 4.494(D) HB2 :: 2.990(D) HB3 :: 2.544(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 :: 120.685(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.898(D) CA :: 45.856(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.129(D) HA2 :: 4.073(D) HA3 :: 3.440(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.482(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.57 C 0.3 Q 0.1 C Shift Assignments>> C :: 175.143(D) CA :: 53.212(D) CB :: 32.525(D) CG :: 33.311(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 :: 8.010(D) HA :: 4.979(D) HB2 :: 2.014(D) HB3 :: 1.791(D) HG2 :: 2.034(D) HG3 :: 2.034(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 :: 115.490(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V136 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 :: 175.831(D) CA :: 61.647(D) CB :: 33.812(D) CG1 :: 21.847(D) CG2 :: 22.804(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 :: 9.140(D) HA :: 5.226(D) HB :: 2.344(D) HG11 :: 1.316(D) HG12 :: 1.316(D) HG13 :: 1.316(D) HG21 :: 1.047(D) HG22 :: 1.047(D) HG23 :: 1.047(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 :: 125.471(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.7 D 0.1 C 0.09 F 0.03 Y 0.02 L 0.02 C Shift Assignments>> C :: 174.936(D) CA :: 50.992(D) CB :: 38.430(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 :: 9.573(D) HA :: 5.420(D) HB2 :: 3.234(D) HB3 :: 3.096(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 :: 129.128(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y138 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 C 0.2 Y 0.1 F 0.08 V 0.01 E 0.01 HN Overlap>> 2.R14 2.R14 C Shift Assignments>> C :: 176.174(D) CA :: 62.559(D) CB :: 37.715(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 :: 8.328(D) HA :: 3.430(D) HB2 :: 2.436(D) HB3 :: 2.131(D) HD1 :: 6.467(D) HD2 :: 6.467(D) HE1 :: 6.208(D) HE2 :: 6.208(D) HH :: 6.208 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 :: 118.805(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.38 C 0.37 E 0.2 K 0.02 C Shift Assignments>> C :: 180.264(D) CA :: 60.173(D) CB :: 28.730(D) CG :: 37.022(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 :: 8.078(D) HA :: 3.699(D) HB2 :: 2.098(D) HB3 :: 1.987(D) HG2 :: 2.323(D) HG3 :: 2.323(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 :: 118.703(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 E 0.31 I 0.22 K 0.02 M 0.01 C Shift Assignments>> C :: 179.361(D) CA :: 58.855(D) CB :: 29.468(D) CG :: 37.295(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 :: 8.780(D) HA :: 3.953(D) HB2 :: 2.578(D) HB3 :: 2.334(D) HG2 :: 2.388(D) HG3 :: 2.953(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 :: 119.968(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.45 F 0.2 Y 0.17 C 0.15 C Shift Assignments>> C :: 176.725(D) CA :: 62.027(D) CB :: 40.415(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 :: 8.578(D) HA :: 3.805(D) HB2 :: 3.423(D) HB3 :: 3.116(D) HD1 :: 6.390(D) HD2 :: 6.390(D) HE1 :: 7.000(D) HE2 :: 7.000(D) HZ :: 7.043(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 :: 124.309(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.9 C 0.09 HN Overlap>> 1.R37 1.R37 C Shift Assignments>> C :: 181.531(D) CA :: 66.825(D) CB :: 31.554(D) CG1 :: 21.437(D) CG2 :: 23.214(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.670(D) HA :: 3.215(D) HB :: 1.852(D) HG11 :: 0.767(D) HG12 :: 0.767(D) HG13 :: 0.767(D) HG21 :: 0.509(D) HG22 :: 0.509(D) HG23 :: 0.509(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 :: 119.079(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 Q 0.22 K 0.17 R 0.07 E 0.06 I 0.05 HN Overlap>> 1.M51 1.M51 C Shift Assignments>> C :: 178.190(D) CA :: 59.134(D) CB :: 27.775(D) CG :: 34.159(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 :: 7.857(D) HA :: 3.906(D) HB2 :: 2.126(D) HB3 :: 2.126(D) HG2 :: 2.433(D) HG3 :: 2.433(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 :: 119.389(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M144 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 M 0.3 Q 0.17 K 0.09 E 0.01 C Shift Assignments>> C :: 177.589(D) CA :: 58.126(D) CB :: 32.570(D) CG :: 31.143(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.607(D) HA :: 4.166(D) HB2 :: 2.035(D) HB3 :: 1.947(D) HG2 :: 2.369(D) HG3 :: 2.261(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.088(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.4 C 0.36 K 0.13 Q 0.08 R 0.01 C Shift Assignments>> C :: 177.468(D) CA :: 55.501(D) CB :: 30.887(D) CG :: 31.554 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.534(D) HA :: 4.324(D) HB2 :: 2.028(D) HB3 :: 1.755(D) HG2 :: 2.124(D) HG3 :: 2.124(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 114.977(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.184(D) CA :: 62.171(D) CB :: 70.291(D) CG2 :: 20.753(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.699(D) HA :: 4.347(D) HB :: 4.292(D) HG21 :: 1.204(D) HG22 :: 1.204(D) HG23 :: 1.204(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.157(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A147 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.8 M 0.17 C 0.01 C Shift Assignments>> C :: 176.680(D) CA :: 52.958(D) CB :: 18.715(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.620(D) HA :: 4.303(D) HB1 :: 1.422(D) HB2 :: 1.422(D) HB3 :: 1.422(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.009(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 C 0.44 R 0.08 C Shift Assignments>> C :: 181.528(D) CA :: 57.567(D) CB :: 33.666(D) CG :: 24.581(D) CD :: 28.946(D) CE :: 42.080(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 :: 7.888(D) HA :: 4.153(D) HB2 :: 1.836(D) HB3 :: 1.702(D) HG2 :: 1.417(D) HG3 :: 1.417(D) HD2 :: 1.666(D) HD3 :: 1.666(D) HE2 :: 3.006(D) HE3 :: 3.006(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 :: 126.291(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.T1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.383(D) CA :: 63.269(D) CB :: 31.884(D) CG :: 27.316(D) CD :: 51.095(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 :: 4.503(D) HB2 :: 2.340(D) HB3 :: 1.888(D) HG2 :: 2.050(D) HG3 :: 2.005(D) HD2 :: 3.808(D) HD3 :: 3.684(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) 2.R3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.5 C 0.37 G 0.06 K 0.05 C Shift Assignments>> C :: 176.268(D) CA :: 55.996(D) CB :: 30.512(D) CG :: 26.847(D) CD :: 43.269(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.503(D) HA :: 4.311(D) HB2 :: 1.829(D) HB3 :: 1.711(D) HG2 :: 1.772(D) HG3 :: 1.652(D) HD2 :: 3.182(D) HD3 :: 3.182(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.415(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.R4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.51 C 0.36 K 0.06 G 0.05 C Shift Assignments>> C :: 176.822(D) CA :: 55.716(D) CB :: 30.731(D) CG :: 26.891(D) CD :: 43.152(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.321(D) HA :: 4.395(D) HB2 :: 1.884(D) HB3 :: 1.778(D) HG2 :: 1.652(D) HG3 :: 1.602(D) HD2 :: 3.188(D) HD3 :: 3.188(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.897(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.981(D) CA :: 45.136(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.685(D) HA2 :: 4.003(D) HA3 :: 3.799(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.784(D) Ave N Shift Values>> N :: 109.67(3.87) 2.R6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.45 C 0.42 G 0.07 K 0.04 C Shift Assignments>> C :: 177.477(D) CA :: 57.561(D) CB :: 30.641(D) CG :: 27.131(D) CD :: 43.472(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.623(D) HA :: 4.280(D) HB2 :: 1.858(D) HB3 :: 1.858(D) HG2 :: 1.607(D) HG3 :: 1.607(D) HD2 :: 3.190(D) HD3 :: 3.190(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.897(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.G7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 175.789(D) CA :: 46.027(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.926(D) HA2 :: 4.006(D) HA3 :: 4.006(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.682(D) Ave N Shift Values>> N :: 109.67(3.87) 2.G8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> C :: 175.494(D) CA :: 46.742(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.263(D) HA2 :: 3.866(D) HA3 :: 3.866(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.428(D) Ave N Shift Values>> N :: 109.67(3.87) 2.F9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.23 C 0.2 I 0.11 E 0.06 D 0.02 N 0.02 L 0.02 M 0.01 C Shift Assignments>> C :: 177.953(D) CA :: 57.707(D) CB :: 38.264(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 :: 9.266(D) HA :: 4.599(D) HB2 :: 3.075(D) HB3 :: 2.786(D) HD1 :: 6.735(D) HD2 :: 6.735(D) HE1 :: 6.647(D) HE2 :: 6.647(D) HZ :: 7.238(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 :: 125.427(D) Ave N Shift Values>> N :: 120.45(4.18) 2.Q10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 Q 0.2 K 0.19 R 0.06 E 0.05 I 0.05 C Shift Assignments>> C :: 177.956(D) CA :: 59.684(D) CB :: 28.062(D) CG :: 33.965(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 :: 8.949(D) HA :: 3.631(D) HB2 :: 2.166(D) HB3 :: 1.989(D) HG2 :: 2.385(D) HG3 :: 2.385(D) HE21 :: 7.516(D) HE22 :: 6.934(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 :: 119.281(D) NE2 :: 111.761(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.R11 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> C 0.46 R 0.42 G 0.07 K 0.03 HN Overlap>> 1.D93 1.D20 1.D93 1.D20 C Shift Assignments>> C :: 179.042(D) CA :: 59.807(D) CB :: 29.979(D) CG :: 27.488(D) CD :: 43.299(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.864(D) HA :: 3.991(D) HB2 :: 1.990(D) HB3 :: 1.990(D) HG2 :: 1.851(D) HG3 :: 1.574(D) HD2 :: 3.275(D) HD3 :: 3.275(D) HE :: 7.660 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.666(D) NE :: 110.035(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.I12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 C 0.35 HN Overlap>> 1.E11 1.E11 C Shift Assignments>> C :: 177.654(D) CA :: 62.009(D) CB :: 36.595(D) CG1 :: 27.207(D) CG2 :: 18.016(D) CD1 :: 11.548(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 :: 7.782(D) HA :: 4.201(D) HB :: 2.313(D) HG12 :: 1.745(D) HG13 :: 1.640(D) HG21 :: 1.255(D) HG22 :: 1.255(D) HG23 :: 1.255(D) HD11 :: 0.894(D) HD12 :: 0.894(D) HD13 :: 0.894(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 :: 119.789(D) Ave N Shift Values>> N :: 121.46(4.28) 2.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 178.963(D) CA :: 67.647(D) CB :: 30.536(D) CG1 :: 23.760(D) CG2 :: 21.845(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.357(D) HA :: 3.734(D) HB :: 2.046(D) HG11 :: 0.720(D) HG12 :: 0.720(D) HG13 :: 0.720(D) HG21 :: 0.769(D) HG22 :: 0.769(D) HG23 :: 0.769(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.253(D) Ave N Shift Values>> N :: 121.14(4.54) 2.R14 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> C 0.48 R 0.38 G 0.09 K 0.03 HN Overlap>> 1.Y138 1.Y138 C Shift Assignments>> C :: 179.390(D) CA :: 59.681(D) CB :: 29.781(D) CG :: 27.987(D) CD :: 43.453(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.298(D) HA :: 4.133(D) HB2 :: 2.042(D) HB3 :: 1.925(D) HG2 :: 1.571(D) HG3 :: 1.571(D) HD2 :: 3.142(D) HD3 :: 3.142(D) HE :: 7.979 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.850(D) NE :: 110.851(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 L 0.47 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 178.506(D) CA :: 58.080(D) CB :: 41.500(D) CG :: 25.141(D) CD1 :: 23.855(D) CD2 :: 25.401(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 :: 7.970(D) HA :: 4.213(D) HB2 :: 2.134(D) HB3 :: 1.947(D) HG :: 1.859(D) HD11 :: 1.155(D) HD12 :: 1.155(D) HD13 :: 1.155(D) HD21 :: 1.060(D) HD22 :: 1.060(D) HD23 :: 1.060(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 :: 121.135(D) Ave N Shift Values>> N :: 121.86(3.9) 2.V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 178.097(D) CA :: 67.505(D) CB :: 31.428(D) CG1 :: 21.312(D) CG2 :: 23.486(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.538(D) HA :: 3.614(D) HB :: 2.549(D) HG11 :: 1.065(D) HG12 :: 1.065(D) HG13 :: 1.065(D) HG21 :: 1.182(D) HG22 :: 1.182(D) HG23 :: 1.182(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) 2.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 176.334(D) CA :: 47.388(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.392(D) HA2 :: 4.056(D) HA3 :: 3.874(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.914(D) Ave N Shift Values>> N :: 109.67(3.87) 2.V18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 178.061(D) CA :: 66.693(D) CB :: 31.096(D) CG1 :: 21.558(D) CG2 :: 23.213(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.157(D) HA :: 3.806(D) HB :: 2.559(D) HG11 :: 1.037(D) HG12 :: 1.037(D) HG13 :: 1.037(D) HG21 :: 1.150(D) HG22 :: 1.150(D) HG23 :: 1.150(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.116(D) Ave N Shift Values>> N :: 121.14(4.54) 2.I19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 177.443(D) CA :: 66.073(D) CB :: 37.511(D) CG1 :: 29.515(D) CG2 :: 18.016(D) CD1 :: 13.109(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.427(D) HA :: 3.914(D) HB :: 2.124(D) HG12 :: 1.306 HG13 :: 1.158 HG21 :: 1.036(D) HG22 :: 1.036(D) HG23 :: 1.036(D) HD11 :: 0.898(D) HD12 :: 0.898(D) HD13 :: 0.898(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 :: 120.094(D) Ave N Shift Values>> N :: 121.46(4.28) 2.R20 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> C 0.45 R 0.35 K 0.14 L 0.02 G 0.01 C Shift Assignments>> C :: 178.791(D) CA :: 59.290(D) CB :: 29.119(D) CG :: 27.005(D) CD :: 42.480(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.486(D) HA :: 3.896(D) HB2 :: 1.959(D) HB3 :: 1.826(D) HG2 :: 1.500(D) HG3 :: 1.548(D) HD2 :: 3.157(D) HD3 :: 3.157(D) HE :: 7.733(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.307(D) NE :: 110.680(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.D21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.21 Y 0.18 L 0.16 D 0.15 K 0.11 C 0.09 I 0.02 N 0.02 C Shift Assignments>> C :: 178.439(D) CA :: 56.786(D) CB :: 40.821(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 :: 8.192(D) HA :: 4.472(D) HB2 :: 2.902(D) HB3 :: 2.706(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 :: 119.764(D) Ave N Shift Values>> N :: 120.65(3.86) 2.W22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.14 E 0.14 H 0.13 C 0.13 R 0.12 Q 0.12 K 0.09 M 0.04 I 0.01 C Shift Assignments>> C :: 178.172(D) CA :: 57.503(D) CB :: 29.903(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.797(D) HA :: 4.562(D) HB2 :: 3.517(D) HB3 :: 3.319(D) HE1 :: 9.833(D) HE3 :: 7.135(D) HZ2 :: 7.000(D) HZ3 :: 6.404(D) HH2 :: 6.631(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.786(D) NE1 :: 127.637(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 2.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.68 M 0.28 C 0.02 C Shift Assignments>> C :: 178.433(D) CA :: 53.795(D) CB :: 18.540(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.591(D) HA :: 4.135(D) HB1 :: 1.448(D) HB2 :: 1.448(D) HB3 :: 1.448(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.916(D) Ave N Shift Values>> N :: 123.23(3.54) 2.N24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 C 0.12 D 0.11 Y 0.09 F 0.08 L 0.03 E 0.02 M 0.01 C Shift Assignments>> C :: 174.921(D) CA :: 53.666(D) CB :: 38.169(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.911(D) HA :: 4.567(D) HB2 :: 3.054(D) HB3 :: 2.799(D) HD21 :: 7.750(D) HD22 :: 6.932(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 :: 114.634(D) ND2 :: 113.013(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.43 C 0.36 R 0.19 HN Overlap>> 1.E123 1.E123 C Shift Assignments>> C :: 175.758(D) CA :: 56.400(D) CB :: 31.757(D) CG :: 24.345(D) CD :: 28.804(D) CE :: 42.029(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 :: 8.022(D) HA :: 4.087(D) HB2 :: 1.823(D) HB3 :: 1.823(D) HG2 :: 1.440(D) HG3 :: 1.440(D) HD2 :: 1.698(D) HD3 :: 1.698(D) HE2 :: 2.993(D) HE3 :: 2.993(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 :: 119.231(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.N26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.55 D 0.14 C 0.1 Y 0.07 F 0.06 L 0.03 M 0.01 C Shift Assignments>> C :: 174.805(D) CA :: 53.061(D) CB :: 38.496(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 :: 8.233(D) HA :: 4.711(D) HB2 :: 2.757(D) HB3 :: 2.521(D) HD21 :: 7.715(D) HD22 :: 6.902(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 :: 117.580(D) ND2 :: 113.122(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 F 0.23 C 0.15 D 0.1 N 0.09 L 0.06 I 0.05 E 0.01 C Shift Assignments>> C :: 174.921(D) CA :: 56.465(D) CB :: 38.939(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 :: 8.128(D) HA :: 4.663(D) HB2 :: 3.210(D) HB3 :: 2.940(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 :: 121.364(D) Ave N Shift Values>> N :: 120.45(4.18) 2.R28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.14 R 0.14 H 0.13 W 0.12 E 0.11 M 0.11 K 0.1 Q 0.07 V 0.02 C Shift Assignments>> CA :: 57.299(D) CB :: 31.301(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.181(D) HA :: 4.209(D) HB2 :: 1.739(D) HG2 :: 1.525(D) HD2 :: 3.192 HD3 :: 3.192 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 127.433(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 2 #Clerical: 163 #Suspicious: 8 #Anomalous: 3 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 174 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 176 #Suspicious: 0 C Shift Results: #Consistent: 9 #Duplicate: 681 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 24 #Duplicate:1119 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 4 #Duplicate: 170 #Unknown: 0 #Suspicious: 0 #Anomalous: 3 Error Summary: 1.D2 C = 175.584(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.4101e-01 1.D2 CA = 54.646(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.8271e-01 1.D2 CB = 41.319(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.8640e-01 1.D2 HA = 4.635(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.8817e-01 1.D2 HB2 = 2.675(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.6259e-01 1.D2 HB3 = 2.529(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.3989e-01 1.Q3 C = 175.570(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.0433e-01 1.Q3 CA = 55.609(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.5338e-01 1.Q3 CB = 29.573(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.3332e-01 1.Q3 CG = 33.604(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.8823e-01 1.Q3 H = 8.340(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.3883e-01 1.Q3 HA = 4.372(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.1668e-01 1.Q3 HB2 = 2.093(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.6344e-01 1.Q3 HB3 = 1.974(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.6951e-01 1.Q3 HG2 = 2.353(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.0272e-01 1.Q3 HG3 = 2.353(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.2802e-01 1.Q3 N = 120.207(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.2983e-01 1.L4 C = 177.610(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.5418e-01 1.L4 CA = 54.395(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.6521e-01 1.L4 CB = 43.488(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.3092e-01 1.L4 CG = 26.485(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.8856e-01 1.L4 CD1 = 23.686(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.1549e-01 1.L4 H = 8.236(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9264e-01 1.L4 HA = 4.667(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.6033e-01 1.L4 HB2 = 1.713(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.6193e-01 1.L4 HB3 = 1.483(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.1814e-01 1.L4 HG = 0.930(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.8820e-02 1.L4 HD11 = 0.908(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7256e-01 1.L4 HD12 = 0.908(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7256e-01 1.L4 HD13 = 0.908(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7256e-01 1.L4 HD21 = 0.930(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9041e-01 1.L4 HD22 = 0.930(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9041e-01 1.L4 HD23 = 0.930(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9041e-01 1.L4 N = 123.420(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8916e-01 1.T5 C = 175.445(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.0711e-01 1.T5 CA = 60.470(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.9925e-01 1.T5 CB = 71.172(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.7634e-01 1.T5 CG2 = 21.710(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.8539e-01 1.T5 H = 8.597(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.6475e-01 1.T5 HA = 4.484(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.6012e-01 1.T5 HB = 4.755(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.6274e-02 1.T5 HG21 = 1.333(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0140e-01 1.T5 HG22 = 1.333(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0140e-01 1.T5 HG23 = 1.333(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0140e-01 1.T5 N = 113.063(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.1975e-01 1.E6 C = 179.457(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.8462e-01 1.E6 CA = 60.179(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7133e-01 1.E6 CB = 29.021(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.6529e-01 1.E6 CG = 34.698(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.3540e-01 1.E6 H = 9.000(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5613e-01 1.E6 HA = 3.983(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.1490e-01 1.E6 HB2 = 2.054(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7138e-01 1.E6 HB3 = 2.054(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8081e-01 1.E6 HG2 = 2.378(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.0705e-01 1.E6 HG3 = 2.378(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.6069e-01 1.E6 N = 120.549(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.7226e-01 1.E7 C = 179.173(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.3759e-01 1.E7 CA = 59.965(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.0567e-01 1.E7 CB = 28.975(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.4734e-01 1.E7 CG = 36.399(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.0812e-01 1.E7 H = 8.668(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6672e-01 1.E7 HA = 4.063(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.4832e-01 1.E7 HB2 = 2.029(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.6582e-01 1.E7 HB3 = 1.915(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.4436e-01 1.E7 HG2 = 2.307(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.6014e-01 1.E7 HG3 = 2.307(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.9556e-01 1.E7 N = 119.504(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.3758e-01 1.Q8 C = 177.820(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.3872e-01 1.Q8 CA = 58.711(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.1708e-01 1.Q8 CB = 28.893(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.7037e-01 1.Q8 CG = 34.971(D), Expected = 33.76, Std = 1.1100, ChiSquare = 2.7528e-01 1.Q8 H = 7.656(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.3911e-01 1.Q8 HA = 3.776(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.6155e-01 1.Q8 HB2 = 2.291(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.3505e-01 1.Q8 HB3 = 1.553(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.5344e-02 1.Q8 HG2 = 2.236(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.5572e-01 1.Q8 HG3 = 2.236(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.5228e-01 1.Q8 N = 120.344(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.9964e-01 1.I9 C = 177.862(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.9468e-01 1.I9 CA = 66.125(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.2046e-02 1.I9 CB = 37.525(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.8436e-01 1.I9 CG1 = 29.913(D), Expected = 27.71, Std = 1.6800, ChiSquare = 1.8975e-01 1.I9 CG2 = 17.199(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.0771e-01 1.I9 CD1 = 12.828(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1849e-01 1.I9 H = 8.236(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4841e-01 1.I9 HA = 3.606(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.0536e-01 1.I9 HB = 1.925(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.1707e-01 1.I9 HG12 = 1.761(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.2917e-01 1.I9 HG13 = 1.090(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.0731e-01 1.I9 HG21 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HG22 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HG23 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HD11 = 0.853(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5081e-01 1.I9 HD12 = 0.853(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5081e-01 1.I9 HD13 = 0.853(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.5081e-01 1.I9 N = 118.976(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6166e-01 1.A10 C = 180.976(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2870e-01 1.A10 CA = 55.451(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4314e-01 1.A10 CB = 17.577(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.3359e-01 1.A10 H = 7.986(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2134e-01 1.A10 HA = 4.121(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.5207e-01 1.A10 HB1 = 1.529(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9116e-01 1.A10 HB2 = 1.529(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9116e-01 1.A10 HB3 = 1.529(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.9116e-01 1.A10 N = 121.164(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.5948e-01 1.E11 C = 180.253(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2764e-02 1.E11 CA = 59.470(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.0362e-01 1.E11 CB = 29.088(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.9193e-01 1.E11 CG = 36.254(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0368e-01 1.E11 H = 7.785(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5563e-01 1.E11 HA = 4.090(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.9636e-01 1.E11 HB2 = 1.962(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8240e-01 1.E11 HB3 = 2.075(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.1171e-01 1.E11 HG2 = 2.323(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.0075e-01 1.E11 HG3 = 2.323(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.4003e-01 1.E11 N = 119.797(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0192e-01 1.F12 C = 178.889(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.1296e-02 1.F12 CA = 58.530(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.6100e-01 1.F12 CB = 37.084(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.6440e-01 1.F12 H = 8.627(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.1076e-01 1.F12 HA = 5.025(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.8832e-01 1.F12 HB2 = 3.579(D), Expected = 3.00, Std = 0.3700, ChiSquare = 1.1761e-01 1.F12 HB3 = 3.449(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.9446e-01 1.F12 HD1 = 6.761(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.3479e-01 1.F12 HD2 = 6.761(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.3479e-01 1.F12 HE1 = 7.200(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.9868e-01 1.F12 HE2 = 7.200(D), Expected = 7.08, Std = 0.3200, ChiSquare = 7.0766e-01 1.F12 HZ = 7.310(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.6046e-01 1.F12 N = 120.651(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.6165e-01 1.K13 C = 179.309(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8204e-01 1.K13 CA = 60.186(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4132e-01 1.K13 CB = 31.767(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.6548e-01 1.K13 CG = 25.675(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.8725e-01 1.K13 CD = 28.819(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9613e-01 1.K13 CE = 43.311(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.3109e-02 1.K13 H = 9.213(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.8194e-02 1.K13 HA = 4.058(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.2993e-01 1.K13 HB2 = 1.927(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.5653e-01 1.K13 HB3 = 1.927(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.8857e-01 1.K13 HG2 = 1.035(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.9759e-01 1.K13 HG3 = 1.250(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.2098e-01 1.K13 HD2 = 1.381(D), Expected = 1.61, Std = 0.2200, ChiSquare = 2.9792e-01 1.K13 HD3 = 1.234(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6185e-02 1.K13 HE2 = 2.594(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.6201e-02 1.K13 HE3 = 2.594(D), Expected = 2.91, Std = 0.2000, ChiSquare = 1.1411e-01 1.K13 N = 123.625(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9459e-01 1.E14 C = 179.813(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.3124e-01 1.E14 CA = 59.499(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9714e-01 1.E14 CB = 29.095(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.9474e-01 1.E14 CG = 36.202(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.3838e-01 1.E14 H = 7.949(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.1843e-01 1.E14 HA = 4.163(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.3195e-01 1.E14 HB2 = 2.214(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.5559e-01 1.E14 HB3 = 2.215(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.2795e-01 1.E14 HG2 = 2.309(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.5267e-01 1.E14 HG3 = 2.309(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.8856e-01 1.E14 N = 120.514(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6424e-01 1.A15 C = 178.532(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.1002e-01 1.A15 CA = 55.335(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6761e-01 1.A15 CB = 18.252(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.7872e-01 1.A15 H = 7.992(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2884e-01 1.A15 HA = 4.280(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.6375e-01 1.A15 HB1 = 2.070(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6189e-03 1.A15 HB2 = 2.070(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6189e-03 1.A15 HB3 = 2.070(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.6189e-03 1.A15 N = 121.882(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0336e-01 1.F16 C = 177.922(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.0865e-01 1.F16 CA = 62.210(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.0805e-01 1.F16 CB = 39.637(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.6588e-01 1.F16 H = 8.719(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.1805e-01 1.F16 HA = 3.324(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.1950e-02 1.F16 HB2 = 3.253(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.9411e-01 1.F16 HB3 = 3.049(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.6608e-01 1.F16 HD1 = 6.800(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.0163e-01 1.F16 HD2 = 6.800(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.0163e-01 1.F16 HE1 = 7.123(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.8968e-01 1.F16 HE2 = 7.123(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.9311e-01 1.F16 HZ = 7.056(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.9393e-01 1.F16 N = 118.634(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.6396e-01 1.S17 C = 174.602(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.9165e-01 1.S17 CA = 61.589(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.6575e-01 1.S17 CB = 63.352(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.6212e-01 1.S17 H = 8.133(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.0324e-01 1.S17 HA = 4.141(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.9672e-01 1.S17 HB2 = 4.063(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.6417e-01 1.S17 HB3 = 4.063(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.3018e-01 1.S17 N = 113.302(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.9754e-01 1.L18 C = 177.523(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.8778e-01 1.L18 CA = 57.364(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1291e-01 1.L18 CB = 41.267(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.7904e-01 1.L18 CG = 26.495(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.9556e-01 1.L18 CD1 = 25.402(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.6797e-01 1.L18 CD2 = 23.761(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.6501e-01 1.L18 H = 7.406(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.0491e-01 1.L18 HA = 4.026(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.3162e-01 1.L18 HB2 = 1.824(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.2908e-01 1.L18 HB3 = 1.505(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.6676e-01 1.L18 HG = 1.647(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.7803e-01 1.L18 HD11 = 0.837(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5602e-01 1.L18 HD12 = 0.837(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5602e-01 1.L18 HD13 = 0.837(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5602e-01 1.L18 HD21 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 1.L18 HD22 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 1.L18 HD23 = 0.672(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4148e-01 1.L18 N = 120.617(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4994e-01 1.F19 C = 176.803(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.8707e-01 1.F19 CA = 59.221(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.5706e-01 1.F19 CB = 41.600(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.4110e-01 1.F19 H = 7.143(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.0975e-02 1.F19 HA = 4.209(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.6015e-01 1.F19 HB2 = 2.722(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.5244e-01 1.F19 HB3 = 2.679(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.3033e-01 1.F19 HD1 = 7.321(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.9982e-01 1.F19 HD2 = 7.321(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.9982e-01 1.F19 HE1 = 7.371(D), Expected = 7.08, Std = 0.3100, ChiSquare = 3.4788e-01 1.F19 HE2 = 7.371(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.6315e-01 1.F19 N = 113.234(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.4291e-02 1.D20 C = 177.189(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.5209e-01 1.D20 CA = 52.457(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.7133e-01 1.D20 CB = 39.017(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.5014e-01 1.D20 H = 7.778(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.5902e-01 1.D20 HA = 4.600(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.7507e-01 1.D20 HB2 = 2.333(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.3663e-01 1.D20 HB3 = 1.497(S), Expected = 2.66, Std = 0.2800, ChiSquare = 3.2733e-05 1.D20 N = 116.618(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.9623e-01 1.K21 C = 178.310(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.0372e-01 1.K21 CA = 58.116(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.9611e-01 1.K21 CB = 32.507(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7368e-01 1.K21 CG = 24.066(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.6588e-01 1.K21 CD = 27.925(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.3789e-01 1.K21 CE = 42.183(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.2085e-01 1.K21 H = 7.791(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.0605e-01 1.K21 HA = 4.019(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.6837e-01 1.K21 HB2 = 1.911(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.0028e-01 1.K21 HB3 = 1.911(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.2652e-01 1.K21 HG2 = 1.506(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.0092e-01 1.K21 HG3 = 1.506(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.7743e-01 1.K21 HD2 = 1.688(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.2293e-01 1.K21 HD3 = 1.688(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.8916e-01 1.K21 HE2 = 3.041(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.2423e-01 1.K21 HE3 = 3.041(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.1247e-01 1.K21 N = 124.138(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.1273e-01 1.D22 C = 177.740(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.4385e-01 1.D22 CA = 52.822(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.5747e-01 1.D22 CB = 39.498(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.9361e-01 1.D22 H = 8.078(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.8916e-01 1.D22 HA = 4.624(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1538e-01 1.D22 HB2 = 3.084(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.6151e-01 1.D22 HB3 = 2.642(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4874e-01 1.D22 N = 114.157(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.2545e-02 1.G23 C = 175.183(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8492e-01 1.G23 CA = 47.187(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.7041e-01 1.G23 H = 7.681(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.1806e-01 1.G23 HA2 = 3.892(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.3303e-01 1.G23 HA3 = 3.892(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.8275e-01 1.G23 N = 109.303(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2445e-01 1.D24 C = 177.428(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.5692e-01 1.D24 CA = 53.685(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.2055e-01 1.D24 CB = 40.338(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.3795e-01 1.D24 H = 8.474(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.7736e-01 1.D24 HA = 4.545(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.8817e-01 1.D24 HB2 = 3.077(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.6973e-01 1.D24 HB3 = 2.471(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.9968e-01 1.D24 N = 120.959(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3620e-01 1.G25 C = 173.894(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.8981e-01 1.G25 CA = 45.377(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8392e-01 1.G25 H = 10.563(S), Expected = 8.33, Std = 0.6500, ChiSquare = 5.9171e-04 1.G25 HA2 = 4.391(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.5519e-01 1.G25 HA3 = 3.738(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.6150e-01 1.G25 N = 112.858(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.1007e-01 1.T26 C = 173.168(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.3566e-01 1.T26 CA = 59.644(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.1993e-01 1.T26 CB = 72.817(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.8243e-02 1.T26 CG2 = 22.121(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.0696e-01 1.T26 H = 8.230(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.8713e-01 1.T26 HA = 5.456(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.7987e-02 1.T26 HB = 3.873(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.6812e-01 1.T26 HG21 = 1.068(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.5425e-01 1.T26 HG22 = 1.068(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.5425e-01 1.T26 HG23 = 1.068(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.5425e-01 1.T26 N = 112.072(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.8091e-01 1.I27 C = 176.205(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.5331e-01 1.I27 CA = 61.200(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7841e-01 1.I27 CB = 39.920(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.2307e-01 1.I27 CG1 = 26.632(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.2109e-01 1.I27 CG2 = 17.199(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.0771e-01 1.I27 CD1 = 15.285(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.6666e-01 1.I27 H = 9.940(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.4639e-02 1.I27 HA = 4.849(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.3223e-01 1.I27 HB = 1.810(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.1761e-01 1.I27 HG12 = 1.330(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.0052e-01 1.I27 HG13 = 0.210(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.6837e-02 1.I27 HG21 = 0.972(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5437e-01 1.I27 HG22 = 0.972(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5437e-01 1.I27 HG23 = 0.972(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5437e-01 1.I27 HD11 = 0.315(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0817e-01 1.I27 HD12 = 0.315(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0817e-01 1.I27 HD13 = 0.315(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0817e-01 1.I27 N = 126.462(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.4253e-01 1.T28 C = 176.711(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.1738e-01 1.T28 CA = 59.352(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.6815e-01 1.T28 CB = 72.635(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.4715e-02 1.T28 CG2 = 21.847(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.8903e-01 1.T28 H = 8.371(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3266e-01 1.T28 HA = 4.933(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.2442e-01 1.T28 HB = 4.821(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.8527e-02 1.T28 HG21 = 1.304(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7582e-01 1.T28 HG22 = 1.304(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7582e-01 1.T28 HG23 = 1.304(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7582e-01 1.T28 N = 116.276(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.5699e-01 1.T29 C = 177.156(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3718e-01 1.T29 CA = 66.436(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0357e-01 1.T29 CB = 67.731(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.2006e-01 1.T29 CG2 = 23.214(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.3385e-01 1.T29 H = 9.140(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.4661e-01 1.T29 HA = 3.750(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.3910e-01 1.T29 HB = 4.191(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.4926e-01 1.T29 HG21 = 1.281(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3985e-01 1.T29 HG22 = 1.281(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3985e-01 1.T29 HG23 = 1.281(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3985e-01 1.T29 N = 112.721(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.6989e-01 1.K30 C = 179.977(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.5217e-02 1.K30 CA = 59.212(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.0386e-01 1.K30 CB = 32.397(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2526e-01 1.K30 CG = 25.104(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.4979e-01 1.K30 CD = 29.259(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.8189e-01 1.K30 CE = 42.446(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.9774e-01 1.K30 H = 7.601(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.2626e-01 1.K30 HA = 4.114(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.2293e-01 1.K30 HB2 = 1.848(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.8562e-01 1.K30 HB3 = 1.848(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.8916e-01 1.K30 HG2 = 1.407(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.8684e-01 1.K30 HG3 = 1.511(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.6529e-01 1.K30 HD2 = 1.694(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.0260e-01 1.K30 HD3 = 1.694(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.6918e-01 1.K30 HE2 = 2.994(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.9693e-01 1.K30 HE3 = 2.994(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7449e-01 1.K30 N = 120.720(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3025e-01 1.E31 C = 179.329(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0730e-01 1.E31 CA = 59.567(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.8232e-01 1.E31 CB = 29.434(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.3771e-01 1.E31 CG = 38.252(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.1861e-02 1.E31 H = 7.687(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.7579e-01 1.E31 HA = 4.029(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.8987e-01 1.E31 HB2 = 2.790(S), Expected = 2.02, Std = 0.2100, ChiSquare = 2.4573e-04 1.E31 HB3 = 2.380(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9952e-02 1.E31 HG2 = 2.565(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.6009e-01 1.E31 HG3 = 2.340(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.8247e-01 1.E31 N = 121.916(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2031e-01 1.L32 C = 178.894(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3624e-01 1.L32 CA = 58.298(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0865e-01 1.L32 CB = 42.416(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5504e-01 1.L32 CG = 26.508(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.0470e-01 1.L32 CD1 = 23.351(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.8923e-01 1.L32 CD2 = 25.812(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.9998e-01 1.L32 H = 8.597(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7234e-01 1.L32 HA = 4.157(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.2873e-01 1.L32 HB2 = 1.832(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.1379e-01 1.L32 HB3 = 1.320(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.7851e-01 1.L32 HG = 1.302(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.2850e-01 1.L32 HD11 = 0.553(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8170e-01 1.L32 HD12 = 0.553(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8170e-01 1.L32 HD13 = 0.553(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8170e-01 1.L32 HD21 = 0.449(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3256e-01 1.L32 HD22 = 0.449(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3256e-01 1.L32 HD23 = 0.449(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3256e-01 1.L32 N = 120.754(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.7672e-01 1.G33 C = 175.051(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.2988e-01 1.G33 CA = 48.431(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.1491e-02 1.G33 H = 8.744(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.2418e-01 1.G33 HA2 = 3.943(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4183e-01 1.G33 HA3 = 3.523(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.0824e-01 1.G33 N = 105.850(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.2360e-01 1.T34 C = 176.804(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.9832e-01 1.T34 CA = 67.194(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.4799e-02 1.T34 CB = 68.710(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.3147e-01 1.T34 CG2 = 21.437(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1891e-01 1.T34 H = 8.102(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.2386e-01 1.T34 HA = 3.942(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.8051e-01 1.T34 HB = 4.394(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.9727e-01 1.T34 HG21 = 1.284(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3126e-01 1.T34 HG22 = 1.284(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3126e-01 1.T34 HG23 = 1.284(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.3126e-01 1.T34 N = 118.395(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.3111e-01 1.V35 C = 178.232(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.6921e-01 1.V35 CA = 66.428(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6854e-01 1.V35 CB = 31.274(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.1598e-01 1.V35 CG1 = 23.214(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.0492e-01 1.V35 CG2 = 20.343(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.5665e-01 1.V35 H = 7.589(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.9544e-01 1.V35 HA = 3.581(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.9372e-01 1.V35 HB = 2.041(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.4882e-01 1.V35 HG11 = 0.780(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V35 HG12 = 0.780(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V35 HG13 = 0.780(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.4750e-01 1.V35 HG21 = 0.514(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0705e-01 1.V35 HG22 = 0.514(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0705e-01 1.V35 HG23 = 0.514(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0705e-01 1.V35 N = 122.600(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.4777e-01 1.M36 C = 179.123(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.5909e-01 1.M36 CA = 59.204(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.6531e-01 1.M36 CB = 31.226(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.3099e-01 1.M36 H = 8.310(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.3359e-01 1.M36 HA = 3.943(D), Expected = 4.41, Std = 0.4800, ChiSquare = 3.3059e-01 1.M36 HB2 = 2.039(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.7888e-01 1.M36 HB3 = 2.039(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.8541e-01 1.M36 HG2 = 2.483(D), Expected = 2.42, Std = 0.3500, ChiSquare = 8.5715e-01 1.M36 HG3 = 2.370(D), Expected = 2.39, Std = 0.3800, ChiSquare = 9.5803e-01 1.M36 N = 117.028(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.9106e-01 1.R37 CA = 59.110(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.1107e-01 1.R37 CB = 29.980(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.9399e-01 1.R37 CG = 29.336(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.6450e-02 1.R37 CD = 41.943(D), Expected = 43.16, Std = 0.8800, ChiSquare = 1.6668e-01 1.R37 H = 8.597(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.5838e-01 1.R37 HA = 4.734(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.4544e-01 1.R37 HB2 = 1.921(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.2754e-01 1.R37 HB3 = 1.921(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.6529e-01 1.R37 HG2 = 1.869(D), Expected = 1.57, Std = 0.2700, ChiSquare = 2.6812e-01 1.R37 HG3 = 1.869(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.5659e-01 1.R37 HD2 = 3.302(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.4825e-01 1.R37 HD3 = 3.123(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.2951e-01 1.R37 N = 119.010(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.2667e-01 1.S38 CA = 61.993(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.1384e-01 1.S38 CB = 62.857(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.2402e-01 1.S38 H = 8.041(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.8541e-01 1.S38 HA = 4.296(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.4552e-01 1.S38 HB2 = 3.806(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.6723e-01 1.S38 HB3 = 4.106(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.4305e-01 1.S38 N = 119.079(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.2651e-01 1.L39 C = 176.954(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.8549e-01 1.L39 CA = 54.030(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5538e-01 1.L39 CB = 41.719(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5325e-01 1.L39 CG = 26.222(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.1196e-01 1.L39 CD1 = 23.488(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.3843e-01 1.L39 CD2 = 22.667(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.1591e-01 1.L39 H = 7.235(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.2583e-01 1.L39 HA = 4.346(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.5588e-01 1.L39 HB2 = 1.770(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.3793e-01 1.L39 HB3 = 1.770(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.8740e-01 1.L39 HG = 0.828(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.8766e-02 1.L39 HD11 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD12 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD13 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L39 HD21 = 0.694(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0121e-01 1.L39 HD22 = 0.694(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0121e-01 1.L39 HD23 = 0.694(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0121e-01 1.L39 N = 119.079(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7580e-01 1.G40 C = 174.418(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.7068e-01 1.G40 CA = 45.632(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.3332e-01 1.G40 H = 7.803(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.1750e-01 1.G40 HA2 = 4.202(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.3064e-01 1.G40 HA3 = 3.779(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.4365e-01 1.G40 N = 106.705(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.4359e-01 1.Q41 C = 174.011(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.3841e-01 1.Q41 CA = 53.782(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.9264e-01 1.Q41 CB = 29.956(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.7384e-01 1.Q41 CG = 33.316(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.8916e-01 1.Q41 H = 7.778(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.5377e-01 1.Q41 HA = 4.393(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7983e-01 1.Q41 HB2 = 2.102(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.3523e-01 1.Q41 HB3 = 1.506(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.6400e-02 1.Q41 HG2 = 1.828(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.8421e-02 1.Q41 HG3 = 1.828(D), Expected = 2.29, Std = 0.2900, ChiSquare = 1.1114e-01 1.Q41 N = 117.814(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.6416e-01 1.N42 CA = 51.201(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.1344e-01 1.N42 CB = 39.218(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.5472e-01 1.N42 H = 8.606(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.7286e-01 1.N42 HA = 5.172(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.6318e-01 1.N42 HB2 = 2.770(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.9733e-01 1.N42 HB3 = 2.496(D), Expected = 2.75, Std = 0.3300, ChiSquare = 4.4148e-01 1.N42 N = 116.306(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.1497e-01 1.P43 C = 177.621(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6406e-01 1.P43 CA = 62.177(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.4812e-01 1.P43 CB = 31.932(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.4460e-01 1.P43 CG = 30.050(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.2369e-03 1.P43 CD = 49.736(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.5526e-01 1.P43 HA = 4.747(D), Expected = 4.40, Std = 0.3300, ChiSquare = 2.9302e-01 1.P43 HB2 = 2.171(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.9486e-01 1.P43 HB3 = 1.905(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.9187e-01 1.P43 HG2 = 1.885(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.8458e-01 1.P43 HG3 = 1.885(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.6375e-01 1.P43 HD2 = 3.580(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.4148e-01 1.P43 HD3 = 3.216(D), Expected = 3.61, Std = 0.3900, ChiSquare = 3.1237e-01 1.T44 C = 175.248(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.8748e-01 1.T44 CA = 60.440(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.9192e-01 1.T44 CB = 71.131(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.9006e-01 1.T44 CG2 = 21.969(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0582e-01 1.T44 H = 8.755(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.0617e-01 1.T44 HA = 4.487(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.5514e-01 1.T44 HB = 4.749(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.9337e-02 1.T44 HG21 = 1.330(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0876e-01 1.T44 HG22 = 1.330(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0876e-01 1.T44 HG23 = 1.330(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0876e-01 1.T44 N = 112.721(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.6989e-01 1.E45 C = 178.936(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.8938e-01 1.E45 CA = 60.126(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7941e-01 1.E45 CB = 28.819(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.8866e-01 1.E45 CG = 35.655(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.0220e-01 1.E45 H = 8.774(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5173e-01 1.E45 HA = 3.985(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.1806e-01 1.E45 HB2 = 2.055(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.6763e-01 1.E45 HB3 = 2.162(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.5457e-01 1.E45 HG2 = 2.333(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.6418e-01 1.E45 HG3 = 2.333(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.0597e-01 1.E45 N = 120.651(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.9564e-01 1.A46 C = 180.235(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.4145e-01 1.A46 CA = 55.046(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.3574e-01 1.A46 CB = 18.129(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.3022e-01 1.A46 H = 8.236(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5216e-01 1.A46 HA = 4.117(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.4518e-01 1.A46 HB1 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01 1.A46 HB2 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01 1.A46 HB3 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01 1.A46 N = 120.651(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.6629e-01 1.E47 C = 179.984(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.1028e-01 1.E47 CA = 59.140(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.8386e-01 1.E47 CB = 29.385(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.1633e-01 1.E47 CG = 36.602(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.7928e-01 1.E47 H = 7.638(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.4084e-01 1.E47 HA = 3.982(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.1333e-01 1.E47 HB2 = 1.847(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.1005e-01 1.E47 HB3 = 1.847(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.3411e-01 1.E47 HG2 = 2.314(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.3404e-01 1.E47 HG3 = 2.314(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.7112e-01 1.E47 N = 118.942(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1951e-01 1.L48 C = 178.804(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.5958e-01 1.L48 CA = 57.724(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.2325e-01 1.L48 CB = 42.356(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8048e-01 1.L48 CG = 26.495(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.9556e-01 1.L48 CD1 = 25.812(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.9221e-01 1.L48 CD2 = 23.214(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.2289e-01 1.L48 H = 8.059(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.9249e-01 1.L48 HA = 3.985(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.7599e-01 1.L48 HB2 = 2.065(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.8082e-01 1.L48 HB3 = 1.150(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.0405e-01 1.L48 HG = 1.711(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.4246e-01 1.L48 HD11 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L48 HD12 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L48 HD13 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L48 HD21 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L48 HD22 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L48 HD23 = 0.700(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1761e-01 1.L48 N = 119.831(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.0288e-01 1.Q49 C = 178.437(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7537e-01 1.Q49 CA = 58.735(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.1169e-01 1.Q49 CB = 27.998(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.1250e-01 1.Q49 CG = 34.190(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.9847e-01 1.Q49 H = 8.287(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.0959e-01 1.Q49 HA = 3.815(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.0109e-01 1.Q49 HB2 = 2.222(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.9145e-01 1.Q49 HB3 = 2.163(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.0955e-01 1.Q49 HG2 = 2.492(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.2410e-01 1.Q49 HG3 = 2.438(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.0981e-01 1.Q49 N = 118.566(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.1304e-01 1.D50 C = 179.039(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3155e-01 1.D50 CA = 57.692(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.3919e-01 1.D50 CB = 40.373(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5431e-01 1.D50 H = 8.004(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.9779e-01 1.D50 HA = 4.333(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.2190e-01 1.D50 HB2 = 2.761(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.7470e-01 1.D50 HB3 = 2.676(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.5443e-01 1.D50 N = 120.138(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.9448e-01 1.M51 C = 179.808(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.2584e-02 1.M51 CA = 59.059(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.8603e-01 1.M51 CB = 33.125(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.5194e-01 1.M51 CG = 32.551(D), Expected = 32.01, Std = 1.2400, ChiSquare = 6.6263e-01 1.M51 H = 7.852(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.9650e-01 1.M51 HA = 4.100(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.1839e-01 1.M51 HB2 = 1.913(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.3076e-01 1.M51 HB3 = 1.913(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.2084e-01 1.M51 N = 119.489(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.6631e-01 1.I52 C = 178.088(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.4377e-01 1.I52 CA = 64.263(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2221e-01 1.I52 CB = 36.303(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.4933e-01 1.I52 CG1 = 28.819(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.0918e-01 1.I52 CG2 = 16.242(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.4361e-01 1.I52 CD1 = 11.320(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.0642e-01 1.I52 H = 7.968(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.4636e-01 1.I52 HA = 3.850(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.5567e-01 1.I52 HB = 2.127(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.3148e-01 1.I52 HG12 = 1.599(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.2516e-01 1.I52 HG13 = 1.391(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.2396e-01 1.I52 HG21 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I52 HG22 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I52 HG23 = 0.809(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I52 HD11 = 0.728(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6854e-01 1.I52 HD12 = 0.728(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6854e-01 1.I52 HD13 = 0.728(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6854e-01 1.I52 N = 119.933(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2126e-01 1.N53 C = 177.236(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.7206e-01 1.N53 CA = 56.081(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7650e-01 1.N53 CB = 37.958(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.6492e-01 1.N53 H = 8.780(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.8492e-01 1.N53 HA = 4.460(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.5967e-01 1.N53 HB2 = 3.068(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.0526e-01 1.N53 HB3 = 2.952(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.4046e-01 1.N53 N = 118.156(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.4770e-01 1.E54 C = 177.007(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.4399e-01 1.E54 CA = 58.874(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.5715e-01 1.E54 CB = 30.173(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.2450e-01 1.E54 CG = 35.928(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.7844e-01 1.E54 H = 7.669(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.6257e-01 1.E54 HA = 4.108(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.2909e-01 1.E54 HB2 = 2.344(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.2287e-01 1.E54 HB3 = 2.194(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.7510e-01 1.E54 HG2 = 2.477(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.2427e-01 1.E54 HG3 = 2.477(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.0216e-01 1.E54 N = 116.618(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.4427e-01 1.V55 C = 175.302(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.6708e-01 1.V55 CA = 60.840(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.6399e-01 1.V55 CB = 33.012(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7482e-01 1.V55 CG1 = 22.394(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.0624e-01 1.V55 CG2 = 21.027(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.8127e-01 1.V55 H = 7.174(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5779e-02 1.V55 HA = 4.248(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.2034e-01 1.V55 HB = 2.101(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.0534e-01 1.V55 HG11 = 0.711(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4717e-01 1.V55 HG12 = 0.711(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4717e-01 1.V55 HG13 = 0.711(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4717e-01 1.V55 HG21 = 0.803(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.9145e-01 1.V55 HG22 = 0.803(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.9145e-01 1.V55 HG23 = 0.803(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.9145e-01 1.V55 N = 111.559(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.4828e-02 1.D56 C = 175.893(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7203e-01 1.D56 CA = 53.651(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.0877e-01 1.D56 CB = 40.482(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0593e-01 1.D56 H = 7.748(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.3256e-01 1.D56 HA = 4.531(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.5372e-01 1.D56 HB2 = 2.773(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.3847e-01 1.D56 HB3 = 2.547(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.8653e-01 1.D56 N = 121.472(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.3136e-01 1.A57 C = 178.762(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.3136e-01 1.A57 CA = 54.488(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9599e-01 1.A57 CB = 19.544(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.7044e-01 1.A57 H = 8.078(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.3887e-01 1.A57 HA = 4.229(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4383e-01 1.A57 HB1 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A57 HB2 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A57 HB3 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A57 N = 131.624(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.7731e-02 1.D58 C = 177.990(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.6358e-01 1.D58 CA = 52.800(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.5184e-01 1.D58 CB = 39.647(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4659e-01 1.D58 H = 8.255(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.2445e-01 1.D58 HA = 4.653(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.4393e-01 1.D58 HB2 = 3.089(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.5583e-01 1.D58 HB3 = 2.655(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.8575e-01 1.D58 N = 114.020(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.5867e-02 1.G59 C = 175.035(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.3547e-01 1.G59 CA = 47.164(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.7582e-01 1.G59 H = 7.595(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.5815e-01 1.G59 HA2 = 3.938(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3108e-01 1.G59 HA3 = 3.806(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9945e-01 1.G59 N = 108.585(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.7920e-01 1.N60 C = 176.861(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.7410e-01 1.N60 CA = 52.766(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.8056e-01 1.N60 CB = 37.441(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.5987e-01 1.N60 H = 8.212(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3900e-01 1.N60 HA = 4.627(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.0492e-01 1.N60 HB2 = 3.317(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.0195e-01 1.N60 HB3 = 2.648(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.5725e-01 1.N60 N = 118.976(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9089e-01 1.G61 C = 173.302(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6255e-01 1.G61 CA = 45.546(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8371e-01 1.G61 H = 10.587(S), Expected = 8.33, Std = 0.6500, ChiSquare = 5.1600e-04 1.G61 HA2 = 4.303(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.6812e-01 1.G61 HA3 = 3.519(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.0314e-01 1.G61 N = 113.507(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.2145e-01 1.T62 C = 173.126(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.2174e-01 1.T62 CA = 59.390(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.7454e-01 1.T62 CB = 72.531(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.5723e-02 1.T62 CG2 = 22.296(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.0154e-01 1.T62 H = 7.662(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.5120e-01 1.T62 HA = 4.824(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.4825e-01 1.T62 HB = 4.056(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.2975e-01 1.T62 HG21 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T62 HG22 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T62 HG23 = 1.162(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2380e-01 1.T62 N = 108.243(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.3080e-01 1.I63 C = 175.663(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.2241e-01 1.I63 CA = 59.071(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.4344e-01 1.I63 CB = 39.256(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.5664e-01 1.I63 CG1 = 27.179(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.5195e-01 1.I63 CG2 = 18.429(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.0859e-01 1.I63 CD1 = 13.330(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.5225e-01 1.I63 H = 8.761(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.7935e-01 1.I63 HA = 5.301(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.5308e-02 1.I63 HB = 2.189(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.5844e-01 1.I63 HG12 = 1.623(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.9117e-01 1.I63 HG13 = 1.340(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.1447e-01 1.I63 HG21 = 1.286(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5990e-02 1.I63 HG22 = 1.286(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5990e-02 1.I63 HG23 = 1.286(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5990e-02 1.I63 HD11 = 1.060(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9008e-01 1.I63 HD12 = 1.060(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9008e-01 1.I63 HD13 = 1.060(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9008e-01 1.I63 N = 123.830(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.7976e-01 1.D64 C = 176.057(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.4461e-01 1.D64 CA = 51.975(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.8108e-01 1.D64 CB = 42.121(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4365e-01 1.D64 H = 8.902(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.0740e-01 1.D64 HA = 5.493(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.7744e-03 1.D64 HB2 = 3.196(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.7135e-02 1.D64 HB3 = 2.845(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.0880e-01 1.D64 N = 128.411(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.4365e-02 1.F65 C = 173.634(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.6946e-01 1.F65 CA = 63.115(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.0096e-02 1.F65 CB = 35.818(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.5915e-02 1.F65 H = 8.951(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.1174e-01 1.F65 HA = 3.997(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.6677e-01 1.F65 HB2 = 2.812(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.1138e-01 1.F65 HB3 = 2.080(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.3587e-02 1.F65 N = 118.498(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.4051e-01 1.P66 C = 179.973(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.2807e-02 1.P66 CA = 66.825(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.1486e-02 1.P66 CB = 30.460(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.3881e-01 1.P66 CD = 48.916(D), Expected = 50.32, Std = 0.9900, ChiSquare = 1.5614e-01 1.P66 HA = 3.863(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.0368e-01 1.P66 HB2 = 2.227(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.7449e-01 1.P66 HB3 = 1.906(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.9401e-01 1.P66 HD2 = 3.766(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.4032e-01 1.P66 HD3 = 3.766(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.8916e-01 1.E67 C = 179.459(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.8428e-01 1.E67 CA = 59.077(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.0053e-01 1.E67 CB = 29.675(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4558e-01 1.E67 CG = 37.432(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.6660e-01 1.E67 H = 8.291(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4730e-01 1.E67 HA = 4.010(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.5830e-01 1.E67 HB2 = 2.651(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.6579e-03 1.E67 HB3 = 2.108(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.0792e-01 1.E67 HG2 = 3.051(S), Expected = 2.27, Std = 0.2100, ChiSquare = 1.9998e-04 1.E67 HG3 = 2.336(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.9586e-01 1.E67 N = 117.814(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.1182e-01 1.F68 C = 176.499(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.8767e-01 1.F68 CA = 61.666(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6292e-01 1.F68 CB = 40.559(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.8543e-01 1.F68 H = 8.676(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.6074e-01 1.F68 HA = 3.721(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.1077e-01 1.F68 HB2 = 3.401(D), Expected = 3.00, Std = 0.3700, ChiSquare = 2.7846e-01 1.F68 HB3 = 3.138(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.0306e-01 1.F68 N = 123.522(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.6238e-01 1.L69 C = 178.366(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.8709e-01 1.L69 CA = 58.130(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3864e-01 1.L69 CB = 41.195(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.5312e-01 1.L69 CG = 26.098(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.3526e-01 1.L69 CD1 = 24.533(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.0638e-01 1.L69 CD2 = 25.128(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.2600e-01 1.L69 H = 8.987(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.4417e-01 1.L69 HA = 3.350(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.9034e-02 1.L69 HB2 = 1.276(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.2593e-01 1.L69 HB3 = 1.160(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.1731e-01 1.L69 HG = 1.135(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.5580e-01 1.L69 HD11 = 0.696(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L69 HD12 = 0.696(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L69 HD13 = 0.696(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4707e-01 1.L69 HD21 = 0.668(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L69 HD22 = 0.668(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L69 HD23 = 0.668(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.3071e-01 1.L69 N = 120.275(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8444e-01 1.T70 C = 176.149(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.6061e-01 1.T70 CA = 66.622(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.9204e-02 1.T70 CB = 68.357(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.9960e-01 1.T70 CG2 = 23.214(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.3385e-01 1.T70 H = 7.620(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.1731e-01 1.T70 HA = 3.750(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.3910e-01 1.T70 HB = 4.194(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.4202e-01 1.T70 HG21 = 1.280(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T70 HG22 = 1.280(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T70 HG23 = 1.280(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.4273e-01 1.T70 N = 114.840(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.0282e-01 1.M71 C = 177.410(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.5619e-01 1.M71 CA = 58.906(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.0991e-01 1.M71 CB = 31.000(D), Expected = 32.99, Std = 2.2400, ChiSquare = 3.7433e-01 1.M71 CG = 30.597(D), Expected = 32.01, Std = 1.2400, ChiSquare = 2.5449e-01 1.M71 H = 7.064(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.6225e-02 1.M71 HA = 3.910(D), Expected = 4.41, Std = 0.4800, ChiSquare = 2.9757e-01 1.M71 HB2 = 2.058(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.3437e-01 1.M71 HB3 = 2.058(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.4148e-01 1.M71 HG2 = 2.245(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.1707e-01 1.M71 HG3 = 2.245(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.0277e-01 1.M71 N = 120.856(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.3011e-01 1.M72 C = 178.237(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.2501e-01 1.M72 CA = 57.129(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.4771e-01 1.M72 CB = 30.064(D), Expected = 32.99, Std = 2.2400, ChiSquare = 1.9147e-01 1.M72 CG = 32.511(D), Expected = 32.01, Std = 1.2400, ChiSquare = 6.8619e-01 1.M72 HA = 3.627(D), Expected = 4.41, Std = 0.4800, ChiSquare = 1.0284e-01 1.M72 HB2 = 0.762(S), Expected = 2.03, Std = 0.3400, ChiSquare = 1.9193e-04 1.M72 HB3 = 1.047(D), Expected = 1.99, Std = 0.3400, ChiSquare = 5.5452e-03 1.M72 HG2 = 1.410(D), Expected = 2.42, Std = 0.3500, ChiSquare = 3.9053e-03 1.M72 HG3 = 1.410(D), Expected = 2.39, Std = 0.3800, ChiSquare = 9.9102e-03 1.A73 C = 179.866(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.1822e-01 1.A73 CA = 54.680(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.3670e-01 1.A73 CB = 18.204(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5962e-01 1.A73 H = 8.267(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1109e-01 1.A73 HA = 4.003(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.5916e-01 1.A73 HB1 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A73 HB2 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A73 HB3 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A73 N = 120.002(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.6184e-01 1.R74 C = 178.696(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.6012e-01 1.R74 CA = 58.386(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.8420e-01 1.R74 CB = 30.318(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3465e-01 1.R74 CG = 27.179(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.7939e-01 1.R74 CD = 43.442(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.4862e-01 1.R74 H = 7.351(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.4501e-01 1.R74 HA = 4.106(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.7322e-01 1.R74 HB2 = 1.860(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.9544e-01 1.R74 HB3 = 1.860(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.2098e-01 1.R74 HG2 = 1.591(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.3801e-01 1.R74 HG3 = 1.730(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.1236e-01 1.R74 HD2 = 3.115(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.8338e-01 1.R74 HD3 = 3.115(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.5399e-01 1.R74 N = 115.866(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.8000e-01 1.K75 C = 178.204(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3421e-01 1.K75 CA = 56.995(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.8368e-01 1.K75 CB = 31.834(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9121e-01 1.K75 CG = 24.705(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.6995e-01 1.K75 CD = 28.089(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.1997e-01 1.K75 CE = 39.619(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.6140e-03 1.K75 H = 7.931(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6598e-01 1.K75 HA = 4.246(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.5650e-01 1.K75 HB2 = 1.862(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.4291e-01 1.K75 HB3 = 1.714(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.2329e-01 1.K75 HG2 = 1.451(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.5539e-01 1.K75 HG3 = 1.367(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.5159e-01 1.K75 HD2 = 1.533(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.2634e-01 1.K75 HD3 = 1.533(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6071e-01 1.K75 HE2 = 2.753(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.7943e-01 1.K75 HE3 = 2.592(D), Expected = 2.91, Std = 0.2000, ChiSquare = 1.1183e-01 1.K75 N = 117.712(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.7594e-01 1.M76 C = 176.759(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.8175e-01 1.M76 CA = 56.978(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.9710e-01 1.M76 CB = 32.511(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.3067e-01 1.M76 H = 7.949(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.0423e-01 1.M76 HA = 4.397(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.7839e-01 1.M76 HB2 = 2.695(D), Expected = 2.03, Std = 0.3400, ChiSquare = 5.0479e-02 1.M76 HB3 = 2.160(D), Expected = 1.99, Std = 0.3400, ChiSquare = 6.1707e-01 1.M76 N = 118.566(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.6946e-01 1.K77 CA = 56.518(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4433e-01 1.K77 CB = 32.724(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.7042e-01 1.K77 CG = 24.718(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.7902e-01 1.K77 CD = 28.945(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8892e-01 1.K77 CE = 41.986(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.0680e-01 1.K77 HA = 4.345(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6465e-01 1.K77 HB2 = 1.950(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.9650e-01 1.K77 HB3 = 1.828(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.4448e-01 1.K77 HG2 = 1.453(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.4955e-01 1.K77 HG3 = 1.453(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.1298e-01 1.K77 HD2 = 1.694(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.0260e-01 1.K77 HD3 = 1.694(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.6918e-01 1.K77 HE2 = 3.002(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.6605e-01 1.K77 HE3 = 3.002(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.4552e-01 1.D78 C = 176.009(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.2320e-01 1.D78 CA = 53.908(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.0007e-01 1.D78 CB = 41.390(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5290e-01 1.D78 HA = 4.615(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.3773e-01 1.D78 HB2 = 2.739(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.4175e-01 1.D78 HB3 = 2.682(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.3737e-01 1.T79 C = 174.129(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.1536e-01 1.T79 CA = 61.693(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.3876e-01 1.T79 CB = 69.978(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.7907e-01 1.T79 CG2 = 21.459(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.3466e-01 1.T79 H = 8.084(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0134e-01 1.T79 HA = 4.342(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.0581e-01 1.T79 HB = 4.142(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.3238e-01 1.T79 HG21 = 1.218(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3451e-01 1.T79 HG22 = 1.218(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3451e-01 1.T79 HG23 = 1.218(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3451e-01 1.T79 N = 115.592(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.7111e-01 1.D80 C = 175.576(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.3774e-01 1.D80 CA = 53.881(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.9025e-01 1.D80 CB = 41.608(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.5316e-01 1.D80 H = 8.511(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.2893e-01 1.D80 HA = 4.890(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.4850e-01 1.D80 HB2 = 2.658(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.1152e-01 1.D80 HB3 = 2.506(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.8232e-01 1.D80 N = 125.573(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.0217e-01 1.S81 C = 174.874(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.8260e-01 1.S81 CA = 57.339(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.0468e-01 1.S81 CB = 65.340(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.9809e-01 1.S81 H = 8.548(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.4966e-01 1.S81 HA = 4.560(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.4148e-01 1.S81 HB2 = 4.279(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.1049e-01 1.S81 HB3 = 4.019(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.3136e-01 1.S81 N = 117.848(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5599e-01 1.E82 C = 178.254(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.7786e-01 1.E82 CA = 60.180(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7118e-01 1.E82 CB = 29.064(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8232e-01 1.E82 CG = 36.039(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.5242e-01 1.E82 H = 8.877(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5387e-01 1.E82 HA = 4.008(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.5503e-01 1.E82 HB2 = 2.142(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.6127e-01 1.E82 HB3 = 2.038(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.3469e-01 1.E82 HG2 = 2.424(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.6336e-01 1.E82 HG3 = 2.323(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.4003e-01 1.E82 N = 122.565(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.8607e-01 1.E83 C = 178.818(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.1781e-01 1.E83 CA = 59.955(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.0739e-01 1.E83 CB = 29.062(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8152e-01 1.E83 CG = 37.630(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.0149e-01 1.E83 H = 8.523(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.4358e-01 1.E83 HA = 4.115(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.4195e-01 1.E83 HB2 = 2.054(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7138e-01 1.E83 HB3 = 1.959(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9278e-01 1.E83 HG2 = 2.372(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.2717e-01 1.E83 HG3 = 2.372(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.7921e-01 1.E83 N = 117.541(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.6858e-01 1.E84 C = 179.550(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6933e-01 1.E84 CA = 59.466(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.0452e-01 1.E84 CB = 29.463(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.5047e-01 1.E84 CG = 36.338(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.4806e-01 1.E84 H = 7.700(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.8561e-01 1.E84 HA = 3.971(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.9620e-01 1.E84 HB2 = 2.340(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.2756e-01 1.E84 HB3 = 2.111(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.9883e-01 1.E84 HG2 = 2.351(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.9971e-01 1.E84 HG3 = 2.351(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.4617e-01 1.E84 N = 120.617(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.8785e-01 1.I85 C = 178.459(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.7419e-01 1.I85 CA = 65.457(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5116e-01 1.I85 CB = 37.122(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.5534e-01 1.I85 CG1 = 29.229(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.6591e-01 1.I85 CG2 = 18.976(D), Expected = 17.53, Std = 1.3600, ChiSquare = 2.8768e-01 1.I85 CD1 = 12.824(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1670e-01 1.I85 H = 8.181(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8425e-01 1.I85 HA = 3.917(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.3861e-01 1.I85 HB = 2.203(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.4467e-01 1.I85 HG12 = 1.818(D), Expected = 1.28, Std = 0.4000, ChiSquare = 1.7862e-01 1.I85 HG13 = 1.077(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.8285e-01 1.I85 HG21 = 1.145(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.6487e-01 1.I85 HG22 = 1.145(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.6487e-01 1.I85 HG23 = 1.145(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.6487e-01 1.I85 HD11 = 0.770(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5630e-01 1.I85 HD12 = 0.770(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5630e-01 1.I85 HD13 = 0.770(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5630e-01 1.I85 N = 122.360(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.3345e-01 1.R86 C = 179.239(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.6344e-01 1.R86 CA = 60.036(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.5740e-01 1.R86 CB = 29.519(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1870e-01 1.R86 CG = 26.915(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.0581e-01 1.R86 CD = 43.028(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.8076e-01 1.R86 H = 8.621(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3224e-01 1.R86 HA = 4.137(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.2308e-01 1.R86 HB2 = 2.079(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.8445e-01 1.R86 HB3 = 1.873(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.8653e-01 1.R86 HG2 = 1.565(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.8523e-01 1.R86 HG3 = 1.565(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.3130e-01 1.R86 HD2 = 2.978(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.5407e-01 1.R86 HD3 = 2.978(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.3890e-01 1.R86 N = 121.335(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8441e-01 1.E87 C = 179.289(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.1479e-01 1.E87 CA = 59.396(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2056e-01 1.E87 CB = 29.200(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3769e-01 1.E87 CG = 36.612(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.7314e-01 1.E87 H = 7.992(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6672e-01 1.E87 HA = 4.095(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.0539e-01 1.E87 HB2 = 2.180(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.4612e-01 1.E87 HB3 = 2.084(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.8276e-01 1.E87 HG2 = 2.428(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.5182e-01 1.E87 HG3 = 2.335(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.9923e-01 1.E87 N = 117.951(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.3461e-01 1.A88 C = 178.932(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.7574e-01 1.A88 CA = 55.483(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3668e-01 1.A88 CB = 17.712(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7814e-01 1.A88 H = 8.029(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7564e-01 1.A88 HA = 4.200(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.9153e-01 1.A88 HB1 = 1.858(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.0719e-02 1.A88 HB2 = 1.858(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.0719e-02 1.A88 HB3 = 1.858(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.0719e-02 1.A88 N = 121.506(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2625e-01 1.F89 C = 177.597(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.7397e-01 1.F89 CA = 62.136(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.1452e-01 1.F89 CB = 39.189(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.0153e-01 1.F89 H = 8.584(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.5572e-01 1.F89 HA = 3.324(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.1950e-02 1.F89 HB2 = 3.324(D), Expected = 3.00, Std = 0.3700, ChiSquare = 3.8121e-01 1.F89 HB3 = 2.777(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.0209e-01 1.F89 HD1 = 6.660(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.9694e-01 1.F89 HD2 = 6.660(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.9694e-01 1.F89 HE1 = 7.049(D), Expected = 7.08, Std = 0.3100, ChiSquare = 9.2034e-01 1.F89 HE2 = 7.049(D), Expected = 7.08, Std = 0.3200, ChiSquare = 9.2283e-01 1.F89 HZ = 7.201(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.3224e-01 1.F89 N = 118.874(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0615e-01 1.R90 C = 177.285(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.6644e-01 1.R90 CA = 58.648(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.1623e-01 1.R90 CB = 30.174(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.7378e-01 1.R90 CG = 27.722(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.6962e-01 1.R90 CD = 43.482(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1443e-01 1.R90 H = 7.833(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.0464e-01 1.R90 HA = 3.872(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.5215e-01 1.R90 HB2 = 2.000(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.3670e-01 1.R90 HB3 = 2.000(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.9137e-01 1.R90 HG2 = 1.784(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.2802e-01 1.R90 HG3 = 1.784(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.0014e-01 1.R90 HD2 = 3.259(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.6248e-01 1.R90 HD3 = 3.259(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.4084e-01 1.R90 N = 116.276(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.1894e-01 1.V91 C = 176.091(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.0422e-01 1.V91 CA = 65.814(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.4514e-01 1.V91 CB = 30.908(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.0874e-01 1.V91 CG1 = 22.804(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.3396e-01 1.V91 CG2 = 20.890(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.1252e-01 1.V91 H = 7.369(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.6925e-01 1.V91 HA = 3.476(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.1831e-01 1.V91 HB = 2.255(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.9013e-01 1.V91 HG11 = 1.059(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7844e-01 1.V91 HG12 = 1.059(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7844e-01 1.V91 HG13 = 1.059(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7844e-01 1.V91 HG21 = 0.498(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8078e-01 1.V91 HG22 = 0.498(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8078e-01 1.V91 HG23 = 0.498(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8078e-01 1.V91 N = 118.224(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.2068e-01 1.F92 C = 176.424(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.1389e-01 1.F92 CA = 59.900(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.7884e-01 1.F92 CB = 41.661(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.2399e-01 1.F92 H = 6.918(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.5201e-02 1.F92 HA = 4.210(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.6122e-01 1.F92 HB2 = 2.851(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.8717e-01 1.F92 HB3 = 2.700(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.6529e-01 1.F92 N = 113.370(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.0307e-02 1.D93 C = 177.421(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.5960e-01 1.D93 CA = 52.300(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.3906e-01 1.D93 CB = 38.792(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.9744e-01 1.D93 H = 7.839(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.1675e-01 1.D93 HA = 4.640(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.7584e-01 1.D93 HB2 = 2.215(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.2100e-02 1.D93 HB3 = 1.389(S), Expected = 2.66, Std = 0.2800, ChiSquare = 5.6445e-06 1.D93 N = 116.754(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.1282e-01 1.K94 C = 178.272(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.1450e-01 1.K94 CA = 58.556(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.6539e-01 1.K94 CB = 32.135(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.1289e-01 1.K94 CG = 23.762(D), Expected = 24.89, Std = 1.1300, ChiSquare = 3.1817e-01 1.K94 CD = 27.798(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.8196e-01 1.K94 CE = 41.520(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.5183e-01 1.K94 H = 7.693(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0748e-01 1.K94 HA = 3.938(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5052e-01 1.K94 HB2 = 1.843(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.0104e-01 1.K94 HB3 = 1.843(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.0285e-01 1.K94 HG2 = 1.469(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.0337e-01 1.K94 HG3 = 1.469(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.7084e-01 1.K94 HD2 = 1.594(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.4202e-01 1.K94 HD3 = 1.594(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.7824e-01 1.K94 HE2 = 2.891(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.7869e-01 1.K94 HE3 = 2.891(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.2432e-01 1.K94 N = 125.334(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5581e-01 1.D95 C = 177.760(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.3707e-01 1.D95 CA = 52.963(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.9491e-01 1.D95 CB = 39.553(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.1271e-01 1.D95 H = 8.249(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1624e-01 1.D95 HA = 4.551(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0300e-01 1.D95 HB2 = 3.088(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.5696e-01 1.D95 HB3 = 2.650(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.7151e-01 1.D95 N = 114.293(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9580e-02 1.G96 C = 175.129(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.0306e-01 1.G96 CA = 47.115(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.8778e-01 1.G96 H = 7.730(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.5597e-01 1.G96 HA2 = 3.871(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.8903e-01 1.G96 HA3 = 3.871(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.3753e-01 1.G96 N = 109.132(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.8944e-01 1.N97 C = 176.165(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.1707e-01 1.N97 CA = 52.627(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.2722e-01 1.N97 CB = 38.068(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.1284e-01 1.N97 H = 8.401(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.2287e-01 1.N97 HA = 4.664(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8670e-01 1.N97 HB2 = 3.433(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.4465e-02 1.N97 HB3 = 2.688(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.5097e-01 1.N97 N = 119.694(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.4964e-01 1.G98 C = 172.792(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.6637e-01 1.G98 CA = 45.036(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.1473e-01 1.G98 H = 10.508(S), Expected = 8.33, Std = 0.6500, ChiSquare = 8.0587e-04 1.G98 HA2 = 4.133(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.5955e-01 1.G98 HA3 = 3.504(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.8450e-01 1.G98 N = 112.413(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.7846e-01 1.Y99 C = 175.006(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.4305e-01 1.Y99 CA = 56.241(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.5170e-01 1.Y99 CB = 42.663(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.2170e-01 1.Y99 H = 7.711(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.0414e-01 1.Y99 HA = 5.104(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.9731e-01 1.Y99 HB2 = 2.608(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.1438e-01 1.Y99 HB3 = 2.551(D), Expected = 2.84, Std = 0.3900, ChiSquare = 4.5868e-01 1.Y99 HD1 = 6.921(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.7607e-01 1.Y99 HD2 = 6.921(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.7607e-01 1.Y99 HE1 = 6.771(D), Expected = 6.70, Std = 0.2300, ChiSquare = 7.5755e-01 1.Y99 HE2 = 6.771(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.9084e-01 1.Y99 N = 116.242(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.0841e-01 1.I100 C = 175.334(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.8812e-01 1.I100 CA = 61.259(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.9580e-01 1.I100 CB = 39.209(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.7439e-01 1.I100 CG1 = 26.632(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.2109e-01 1.I100 CG2 = 17.199(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.0771e-01 1.I100 CD1 = 16.242(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.2214e-02 1.I100 H = 10.129(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5456e-03 1.I100 HA = 4.691(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.6151e-01 1.I100 HB = 1.887(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.1215e-01 1.I100 HG12 = 1.349(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.6304e-01 1.I100 HG13 = 0.256(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.2724e-02 1.I100 HG21 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I100 HG22 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I100 HG23 = 0.969(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6110e-01 1.I100 HD11 = 0.561(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I100 HD12 = 0.561(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I100 HD13 = 0.561(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I100 N = 127.214(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.7882e-01 1.S101 C = 175.274(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.0377e-01 1.S101 CA = 55.689(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4313e-01 1.S101 CB = 66.912(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5492e-02 1.S101 H = 9.036(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.0007e-01 1.S101 HA = 4.912(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.8014e-01 1.S101 HB2 = 4.471(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.8079e-02 1.S101 HB3 = 3.980(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.3017e-01 1.S101 N = 124.001(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.8274e-02 1.A102 C = 179.394(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.3744e-01 1.A102 CA = 55.804(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.7848e-01 1.A102 CB = 17.738(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.8700e-01 1.A102 H = 9.329(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.9882e-02 1.A102 HA = 3.880(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.8779e-01 1.A102 HB1 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A102 HB2 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A102 HB3 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A102 N = 123.215(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9662e-01 1.A103 C = 181.393(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.6341e-02 1.A103 CA = 55.173(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.0453e-01 1.A103 CB = 18.191(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5448e-01 1.A103 H = 8.215(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8006e-01 1.A103 HA = 4.051(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.3479e-01 1.A103 HB1 = 1.440(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2923e-01 1.A103 HB2 = 1.440(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2923e-01 1.A103 HB3 = 1.440(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.2923e-01 1.A103 N = 118.293(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.6313e-01 1.E104 C = 179.324(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0822e-01 1.E104 CA = 59.590(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.7742e-01 1.E104 CB = 28.903(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.1983e-01 1.E104 CG = 37.965(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.1904e-01 1.E104 H = 7.864(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.2963e-01 1.E104 HA = 4.055(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3435e-01 1.E104 HB2 = 2.213(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.5807e-01 1.E104 HB3 = 2.053(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8415e-01 1.E104 HG2 = 2.364(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.5443e-01 1.E104 HG3 = 2.364(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.0433e-01 1.E104 N = 120.617(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.8785e-01 1.L105 C = 178.395(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.7795e-01 1.L105 CA = 58.542(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7012e-01 1.L105 CB = 41.837(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0135e-01 1.L105 CG = 24.171(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.7701e-02 1.L105 CD1 = 24.171(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.2988e-01 1.L105 CD2 = 25.657(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.4451e-01 1.L105 H = 8.310(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0205e-01 1.L105 HA = 4.229(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.4648e-01 1.L105 HB2 = 1.842(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.9502e-01 1.L105 HB3 = 1.302(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.4481e-01 1.L105 HG = 1.406(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.5265e-01 1.L105 HD11 = 0.664(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5873e-01 1.L105 HD12 = 0.664(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5873e-01 1.L105 HD13 = 0.664(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5873e-01 1.L105 HD21 = 0.524(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7749e-01 1.L105 HD22 = 0.524(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7749e-01 1.L105 HD23 = 0.524(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7749e-01 1.L105 N = 120.822(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9012e-01 1.R106 C = 178.689(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.6158e-01 1.R106 CA = 60.122(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.4676e-01 1.R106 CB = 30.218(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.9225e-01 1.R106 CG = 27.726(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.6720e-01 1.R106 CD = 43.462(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3146e-01 1.R106 H = 8.841(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.2450e-01 1.R106 HA = 3.717(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.0502e-01 1.R106 HB2 = 1.990(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.5885e-01 1.R106 HB3 = 1.990(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.1140e-01 1.R106 HG2 = 1.642(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.8973e-01 1.R106 HG3 = 1.642(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.2504e-01 1.R106 HD2 = 3.276(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.1569e-01 1.R106 HD3 = 3.191(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2634e-01 1.R106 N = 118.190(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.7818e-01 1.H107 C = 177.356(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.8505e-01 1.H107 CA = 60.111(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.2005e-01 1.H107 CB = 30.163(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.7033e-01 1.H107 H = 8.181(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.3086e-01 1.H107 HA = 4.318(D), Expected = 4.61, Std = 0.4300, ChiSquare = 4.9709e-01 1.H107 HB2 = 3.314(D), Expected = 3.10, Std = 0.3600, ChiSquare = 5.5221e-01 1.H107 HB3 = 3.468(D), Expected = 3.04, Std = 0.3800, ChiSquare = 2.6003e-01 1.H107 N = 120.412(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.5676e-01 1.V108 C = 177.343(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.6449e-01 1.V108 CA = 66.977(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.1668e-01 1.V108 CB = 31.808(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.0649e-01 1.V108 CG1 = 23.214(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.0492e-01 1.V108 CG2 = 20.753(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.4518e-01 1.V108 H = 7.876(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.3663e-01 1.V108 HA = 3.581(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.9372e-01 1.V108 HB = 2.040(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5127e-01 1.V108 HG11 = 0.782(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5353e-01 1.V108 HG12 = 0.782(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5353e-01 1.V108 HG13 = 0.782(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5353e-01 1.V108 HG21 = 0.511(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0201e-01 1.V108 HG22 = 0.511(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0201e-01 1.V108 HG23 = 0.511(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0201e-01 1.V108 N = 118.874(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.1770e-01 1.M109 C = 178.934(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.8760e-01 1.M109 CA = 57.794(D), Expected = 56.11, Std = 2.2300, ChiSquare = 4.5016e-01 1.M109 CB = 30.202(D), Expected = 32.99, Std = 2.2400, ChiSquare = 2.1326e-01 1.M109 CG = 32.045(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.7748e-01 1.M109 H = 8.230(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6012e-01 1.M109 HA = 4.259(D), Expected = 4.41, Std = 0.4800, ChiSquare = 7.5308e-01 1.M109 HB2 = 2.023(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.8357e-01 1.M109 HB3 = 2.143(D), Expected = 1.99, Std = 0.3400, ChiSquare = 6.5271e-01 1.M109 HG2 = 2.556(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.9759e-01 1.M109 HG3 = 2.752(D), Expected = 2.39, Std = 0.3800, ChiSquare = 3.4078e-01 1.M109 N = 115.114(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.6337e-01 1.T110 C = 178.501(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.4413e-02 1.T110 CA = 66.530(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6094e-02 1.T110 CB = 68.559(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.7251e-01 1.T110 CG2 = 21.437(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.1891e-01 1.T110 H = 8.633(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.2617e-01 1.T110 HA = 4.087(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.3711e-01 1.T110 HB = 4.295(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.0485e-01 1.T110 HG21 = 1.252(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.2629e-01 1.T110 HG22 = 1.252(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.2629e-01 1.T110 HG23 = 1.252(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.2629e-01 1.T110 N = 116.105(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.8533e-01 1.N111 C = 177.162(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.9052e-01 1.N111 CA = 55.977(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.9488e-01 1.N111 CB = 37.389(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.4141e-01 1.N111 H = 8.017(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.0816e-01 1.N111 HA = 4.422(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.9089e-01 1.N111 HB2 = 2.960(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.2848e-01 1.N111 HB3 = 2.754(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9033e-01 1.N111 N = 123.522(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.5451e-01 1.L112 C = 176.407(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.6842e-01 1.L112 CA = 55.935(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.8243e-01 1.L112 CB = 42.500(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1950e-01 1.L112 CG = 26.359(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.0192e-01 1.L112 CD1 = 25.551(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.0122e-01 1.L112 CD2 = 23.254(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.3962e-01 1.L112 H = 7.791(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.9943e-01 1.L112 HA = 4.196(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.9191e-01 1.L112 HB2 = 1.928(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.4964e-01 1.L112 HB3 = 1.633(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.5361e-01 1.L112 HG = 1.745(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.7639e-01 1.L112 HD11 = 0.801(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5547e-01 1.L112 HD12 = 0.801(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5547e-01 1.L112 HD13 = 0.801(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5547e-01 1.L112 HD21 = 0.762(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1214e-01 1.L112 HD22 = 0.762(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1214e-01 1.L112 HD23 = 0.762(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.1214e-01 1.L112 N = 118.634(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.0814e-01 1.G113 C = 174.528(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.2634e-01 1.G113 CA = 45.104(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.5434e-01 1.G113 H = 7.669(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0919e-01 1.G113 HA2 = 4.299(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.7390e-01 1.G113 HA3 = 3.680(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.5211e-01 1.G113 N = 104.996(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.2714e-01 1.E114 C = 175.164(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.8164e-01 1.E114 CA = 55.256(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2337e-01 1.E114 CB = 30.454(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9630e-01 1.E114 CG = 34.949(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.2925e-01 1.E114 H = 7.943(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.1187e-01 1.E114 HA = 4.415(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.8736e-01 1.E114 HB2 = 1.690(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.1608e-01 1.E114 HB3 = 1.885(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.4801e-01 1.E114 HG2 = 2.055(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.0593e-01 1.E114 HG3 = 2.106(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.1276e-01 1.E114 N = 121.369(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.4081e-01 1.K115 C = 175.421(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.4219e-01 1.K115 CA = 55.511(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1305e-01 1.K115 CB = 31.856(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9978e-01 1.K115 CG = 24.567(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7500e-01 1.K115 CD = 28.915(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.6676e-01 1.K115 CE = 41.955(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.3682e-01 1.K115 H = 8.474(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.3598e-01 1.K115 HA = 4.380(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.0259e-01 1.K115 HB2 = 1.754(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.1717e-01 1.K115 HB3 = 1.754(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.5865e-01 1.K115 HG2 = 1.400(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.0814e-01 1.K115 HG3 = 1.314(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.9770e-01 1.K115 HD2 = 1.660(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.2021e-01 1.K115 HD3 = 1.660(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.8506e-01 1.K115 HE2 = 2.976(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.6819e-01 1.K115 HE3 = 2.976(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.4140e-01 1.K115 N = 124.890(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.0841e-01 1.L116 C = 177.985(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.1530e-01 1.L116 CA = 53.886(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1560e-01 1.L116 CB = 44.915(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.6586e-01 1.L116 CG = 27.179(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.1681e-01 1.L116 CD1 = 24.171(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.2988e-01 1.L116 CD2 = 26.905(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.3072e-02 1.L116 H = 7.998(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2115e-01 1.L116 HA = 4.830(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.7787e-01 1.L116 HB2 = 1.586(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.4373e-01 1.L116 HB3 = 1.495(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.4464e-01 1.L116 HG = 1.548(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.0833e-01 1.L116 HD11 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L116 HD12 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L116 HD13 = 0.786(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9770e-01 1.L116 HD21 = 0.712(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.5051e-01 1.L116 HD22 = 0.712(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.5051e-01 1.L116 HD23 = 0.712(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.5051e-01 1.L116 N = 125.129(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.0192e-01 1.T117 C = 175.490(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.8935e-01 1.T117 CA = 60.635(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.4056e-01 1.T117 CB = 71.187(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.7139e-01 1.T117 CG2 = 21.710(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.8539e-01 1.T117 H = 9.177(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.3071e-01 1.T117 HA = 4.485(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.5846e-01 1.T117 HB = 4.746(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.0906e-02 1.T117 HG21 = 1.331(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0629e-01 1.T117 HG22 = 1.331(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0629e-01 1.T117 HG23 = 1.331(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0629e-01 1.T117 N = 114.806(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.9715e-01 1.D118 C = 178.599(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.0891e-01 1.D118 CA = 57.972(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.0593e-01 1.D118 CB = 39.615(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.3488e-01 1.D118 H = 8.853(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.4917e-01 1.D118 HA = 4.230(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.6059e-01 1.D118 HB2 = 2.749(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.1119e-01 1.D118 HB3 = 2.600(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.3032e-01 1.D118 N = 121.061(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.1520e-01 1.E119 C = 179.092(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.5450e-01 1.E119 CA = 60.013(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9757e-01 1.E119 CB = 29.022(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.6568e-01 1.E119 CG = 36.400(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.0747e-01 1.E119 H = 8.658(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7826e-01 1.E119 HA = 4.112(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3643e-01 1.E119 HB2 = 2.059(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.5267e-01 1.E119 HB3 = 1.956(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.8248e-01 1.E119 HG2 = 2.391(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.6449e-01 1.E119 HG3 = 2.330(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.1613e-01 1.E119 N = 119.216(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7608e-01 1.E120 C = 179.918(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.1803e-01 1.E120 CA = 59.317(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.3932e-01 1.E120 CB = 30.359(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.3921e-01 1.E120 CG = 38.115(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2013e-02 1.E120 H = 7.711(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.9411e-01 1.E120 HA = 4.033(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.9662e-01 1.E120 HB2 = 1.948(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.3171e-01 1.E120 HB3 = 1.948(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.5511e-01 1.E120 HG2 = 2.382(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.9380e-01 1.E120 HG3 = 2.382(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.4851e-01 1.E120 N = 120.309(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.1738e-01 1.V121 CA = 66.989(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.1570e-01 1.V121 CB = 31.280(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.1791e-01 1.V121 CG1 = 23.624(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.1662e-01 1.V121 CG2 = 22.257(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.2276e-01 1.V121 HA = 3.592(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.0252e-01 1.V121 HB = 2.216(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.6082e-01 1.V121 HG11 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V121 HG12 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V121 HG13 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V121 HG21 = 1.010(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5325e-01 1.V121 HG22 = 1.010(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5325e-01 1.V121 HG23 = 1.010(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5325e-01 1.D122 C = 179.048(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3024e-01 1.D122 CA = 57.747(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.3209e-01 1.D122 CB = 40.434(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.8308e-01 1.D122 H = 8.047(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.5023e-01 1.D122 HA = 4.324(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.0583e-01 1.D122 HB2 = 2.770(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.4750e-01 1.D122 HB3 = 2.642(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4874e-01 1.D122 N = 120.104(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8751e-01 1.E123 C = 178.680(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.5330e-01 1.E123 CA = 59.371(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2643e-01 1.E123 CB = 29.253(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5985e-01 1.E123 CG = 36.000(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.2635e-01 1.E123 H = 7.998(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7363e-01 1.E123 HA = 3.972(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.9774e-01 1.E123 HB2 = 2.146(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.4851e-01 1.E123 HB3 = 2.052(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.8749e-01 1.E123 HG2 = 2.393(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.5807e-01 1.E123 HG3 = 2.327(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.2634e-01 1.E123 N = 119.147(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.6164e-01 1.M124 C = 178.143(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.4761e-01 1.M124 CA = 59.713(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.0616e-01 1.M124 CB = 33.580(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.9225e-01 1.M124 H = 7.656(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.1410e-01 1.M124 HA = 4.296(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.1227e-01 1.M124 HB2 = 2.945(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.1201e-03 1.M124 HB3 = 2.945(D), Expected = 1.99, Std = 0.3400, ChiSquare = 4.9723e-03 1.M124 HG2 = 2.401(D), Expected = 2.42, Std = 0.3500, ChiSquare = 9.5671e-01 1.M124 HG3 = 2.322(D), Expected = 2.39, Std = 0.3800, ChiSquare = 8.5798e-01 1.M124 N = 119.147(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.9167e-01 1.I125 C = 178.469(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.7255e-01 1.I125 CA = 63.116(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.7416e-01 1.I125 CB = 35.879(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7324e-01 1.I125 CG1 = 27.589(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.4258e-01 1.I125 CG2 = 16.379(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.9737e-01 1.I125 CD1 = 9.680(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.4735e-02 1.I125 H = 7.821(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.9968e-01 1.I125 HA = 3.530(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.4576e-01 1.I125 HB = 2.234(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.1746e-01 1.I125 HG12 = 1.410(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.4518e-01 1.I125 HG13 = 1.410(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.9155e-01 1.I125 HG21 = 0.731(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I125 HG22 = 0.731(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I125 HG23 = 0.731(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8515e-01 1.I125 HD11 = 0.612(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01 1.I125 HD12 = 0.612(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01 1.I125 HD13 = 0.612(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01 1.I125 N = 118.019(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.2141e-01 1.R126 C = 178.030(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.2485e-01 1.R126 CA = 59.515(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.3471e-01 1.R126 CB = 30.199(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.8426e-01 1.R126 CG = 28.001(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.0979e-01 1.R126 CD = 43.262(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.0772e-01 1.R126 H = 8.218(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7123e-01 1.R126 HA = 4.033(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.6162e-01 1.R126 HB2 = 1.933(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.9637e-01 1.R126 HB3 = 1.933(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.3667e-01 1.R126 HG2 = 1.868(D), Expected = 1.57, Std = 0.2700, ChiSquare = 2.6972e-01 1.R126 HG3 = 1.706(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.6704e-01 1.R126 HD2 = 3.200(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.3888e-01 1.R126 HD3 = 3.200(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.0052e-01 1.R126 N = 118.122(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.6679e-01 1.E127 C = 177.005(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.4481e-01 1.E127 CA = 59.105(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.9307e-01 1.E127 CB = 30.043(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8469e-01 1.E127 CG = 36.612(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.7314e-01 1.E127 H = 7.717(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.9881e-01 1.E127 HA = 4.015(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.6653e-01 1.E127 HB2 = 2.327(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.4377e-01 1.E127 HB3 = 2.221(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1521e-01 1.E127 HG2 = 2.638(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.9708e-02 1.E127 HG3 = 2.638(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.7793e-02 1.E127 N = 117.780(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.0628e-01 1.A128 C = 177.347(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.5362e-01 1.A128 CA = 51.102(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.0334e-01 1.A128 CB = 22.802(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.8253e-02 1.A128 H = 7.223(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0345e-01 1.A128 HA = 4.632(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.9786e-01 1.A128 HB1 = 1.464(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6105e-01 1.A128 HB2 = 1.464(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6105e-01 1.A128 HB3 = 1.464(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6105e-01 1.A128 N = 117.165(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.6662e-02 1.D129 C = 175.806(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.3429e-01 1.D129 CA = 54.569(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5247e-01 1.D129 CB = 40.846(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.8326e-01 1.D129 H = 7.955(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.4049e-01 1.D129 HA = 4.501(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.8092e-01 1.D129 HB2 = 2.771(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.4449e-01 1.D129 HB3 = 2.435(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.2164e-01 1.D129 N = 117.985(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.8993e-01 1.I130 C = 177.774(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.1630e-01 1.I130 CA = 63.344(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.1762e-01 1.I130 CB = 38.685(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.7828e-01 1.I130 CG1 = 27.726(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.9240e-01 1.I130 CG2 = 17.336(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8657e-01 1.I130 CD1 = 12.414(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.4293e-01 1.I130 H = 8.377(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8657e-01 1.I130 HA = 3.981(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.2232e-01 1.I130 HB = 2.000(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.4808e-01 1.I130 HG12 = 1.707(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.8575e-01 1.I130 HG13 = 1.305(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.7910e-01 1.I130 HG21 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I130 HG22 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I130 HG23 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 1.I130 HD11 = 0.900(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4808e-01 1.I130 HD12 = 0.900(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4808e-01 1.I130 HD13 = 0.900(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4808e-01 1.I130 N = 128.137(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.1875e-01 1.D131 C = 178.267(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.8604e-01 1.D131 CA = 53.961(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.1951e-01 1.D131 CB = 39.806(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.0735e-01 1.D131 H = 8.334(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.6699e-01 1.D131 HA = 4.543(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.8323e-01 1.D131 HB2 = 3.084(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.6151e-01 1.D131 HB3 = 2.677(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.5159e-01 1.D131 N = 117.062(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.5261e-01 1.G132 C = 175.295(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.4846e-01 1.G132 CA = 47.367(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3227e-01 1.G132 H = 7.669(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0919e-01 1.G132 HA2 = 4.005(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2464e-01 1.G132 HA3 = 3.827(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.4359e-01 1.G132 N = 108.551(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.7247e-01 1.D133 C = 177.554(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.0962e-01 1.D133 CA = 53.658(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.1119e-01 1.D133 CB = 40.011(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.9167e-01 1.D133 H = 8.371(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1624e-01 1.D133 HA = 4.494(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.6418e-01 1.D133 HB2 = 2.990(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.9906e-01 1.D133 HB3 = 2.544(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.7866e-01 1.D133 N = 120.685(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9277e-01 1.G134 C = 172.898(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.0514e-01 1.G134 CA = 45.856(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.0572e-01 1.G134 H = 10.129(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6455e-03 1.G134 HA2 = 4.073(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.8072e-01 1.G134 HA3 = 3.440(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.1378e-01 1.G134 N = 112.482(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.6746e-01 1.Q135 C = 175.143(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.4953e-01 1.Q135 CA = 53.212(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.1661e-01 1.Q135 CB = 32.525(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.6889e-02 1.Q135 CG = 33.311(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.8584e-01 1.Q135 H = 8.010(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.2189e-01 1.Q135 HA = 4.979(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.0710e-01 1.Q135 HB2 = 2.014(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.8550e-01 1.Q135 HB3 = 1.791(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.1344e-01 1.Q135 HG2 = 2.034(D), Expected = 2.32, Std = 0.2700, ChiSquare = 2.8948e-01 1.Q135 HG3 = 2.034(D), Expected = 2.29, Std = 0.2900, ChiSquare = 3.7737e-01 1.Q135 N = 115.490(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.2162e-01 1.V136 C = 175.831(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.1157e-01 1.V136 CA = 61.647(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.6818e-01 1.V136 CB = 33.812(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.4553e-01 1.V136 CG1 = 21.847(D), Expected = 21.49, Std = 1.3600, ChiSquare = 7.9294e-01 1.V136 CG2 = 22.804(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.2230e-01 1.V136 H = 9.140(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.0456e-01 1.V136 HA = 5.226(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.4066e-02 1.V136 HB = 2.344(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.5533e-01 1.V136 HG11 = 1.316(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1591e-02 1.V136 HG12 = 1.316(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1591e-02 1.V136 HG13 = 1.316(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1591e-02 1.V136 HG21 = 1.047(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7770e-01 1.V136 HG22 = 1.047(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7770e-01 1.V136 HG23 = 1.047(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7770e-01 1.V136 N = 125.471(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.4010e-01 1.N137 C = 174.936(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.5198e-01 1.N137 CA = 50.992(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7532e-01 1.N137 CB = 38.430(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7773e-01 1.N137 H = 9.573(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.0331e-02 1.N137 HA = 5.420(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.7221e-02 1.N137 HB2 = 3.234(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.7139e-01 1.N137 HB3 = 3.096(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.9442e-01 1.N137 N = 129.128(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.1389e-02 1.Y138 C = 176.174(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.9732e-01 1.Y138 CA = 62.559(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.7641e-02 1.Y138 CB = 37.715(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.5745e-01 1.Y138 H = 8.328(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.9126e-01 1.Y138 HA = 3.430(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.2125e-02 1.Y138 HB2 = 2.436(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.0016e-01 1.Y138 HB3 = 2.131(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.9072e-02 1.Y138 HD1 = 6.467(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.2275e-01 1.Y138 HD2 = 6.467(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.2275e-01 1.Y138 HE1 = 6.208(D), Expected = 6.70, Std = 0.2300, ChiSquare = 3.2425e-02 1.Y138 HE2 = 6.208(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.9065e-02 1.Y138 N = 118.805(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.8303e-01 1.E139 C = 180.264(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.1769e-02 1.E139 CA = 60.173(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7223e-01 1.E139 CB = 28.730(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.5676e-01 1.E139 CG = 37.022(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.4345e-01 1.E139 H = 8.078(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6929e-01 1.E139 HA = 3.699(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.7898e-01 1.E139 HB2 = 2.098(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.1032e-01 1.E139 HB3 = 1.987(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.8959e-01 1.E139 HG2 = 2.323(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.0075e-01 1.E139 HG3 = 2.323(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.4003e-01 1.E139 N = 118.703(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.7192e-01 1.E140 C = 179.361(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0145e-01 1.E140 CA = 58.855(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.6267e-01 1.E140 CB = 29.468(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.5267e-01 1.E140 CG = 37.295(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.1935e-01 1.E140 H = 8.780(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.4564e-01 1.E140 HA = 3.953(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.6883e-01 1.E140 HB2 = 2.578(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8806e-03 1.E140 HB3 = 2.334(D), Expected = 1.99, Std = 0.2300, ChiSquare = 1.3474e-01 1.E140 HG2 = 2.388(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.7418e-01 1.E140 HG3 = 2.953(D), Expected = 2.25, Std = 0.2200, ChiSquare = 1.3961e-03 1.E140 N = 119.968(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.4013e-01 1.F141 C = 176.725(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.1197e-01 1.F141 CA = 62.027(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.2459e-01 1.F141 CB = 40.415(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.3886e-01 1.F141 H = 8.578(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.6206e-01 1.F141 HA = 3.805(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.4779e-01 1.F141 HB2 = 3.423(D), Expected = 3.00, Std = 0.3700, ChiSquare = 2.5294e-01 1.F141 HB3 = 3.116(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.4193e-01 1.F141 HD1 = 6.390(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.0673e-02 1.F141 HD2 = 6.390(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.0673e-02 1.F141 HE1 = 7.000(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.9636e-01 1.F141 HE2 = 7.000(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.0259e-01 1.F141 HZ = 7.043(D), Expected = 7.00, Std = 0.4200, ChiSquare = 9.1845e-01 1.F141 N = 124.309(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.5590e-01 1.V142 C = 181.531(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8642e-03 1.V142 CA = 66.825(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2959e-01 1.V142 CB = 31.554(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.1119e-01 1.V142 CG1 = 21.437(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.6891e-01 1.V142 CG2 = 23.214(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.1036e-01 1.V142 H = 8.670(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.7060e-01 1.V142 HA = 3.215(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.2756e-02 1.V142 HB = 1.852(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.8916e-01 1.V142 HG11 = 0.767(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.0854e-01 1.V142 HG12 = 0.767(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.0854e-01 1.V142 HG13 = 0.767(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.0854e-01 1.V142 HG21 = 0.509(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V142 HG22 = 0.509(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V142 HG23 = 0.509(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V142 N = 119.079(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.4985e-01 1.Q143 C = 178.190(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.3499e-01 1.Q143 CA = 59.134(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3087e-01 1.Q143 CB = 27.775(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.3688e-01 1.Q143 CG = 34.159(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.1925e-01 1.Q143 H = 7.857(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.3839e-01 1.Q143 HA = 3.906(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.0808e-01 1.Q143 HB2 = 2.126(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.6113e-01 1.Q143 HB3 = 2.126(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.0501e-01 1.Q143 HG2 = 2.433(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.7557e-01 1.Q143 HG3 = 2.433(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.2194e-01 1.Q143 N = 119.389(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.8932e-01 1.M144 C = 177.589(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.0021e-01 1.M144 CA = 58.126(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.6598e-01 1.M144 CB = 32.570(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.5127e-01 1.M144 CG = 31.143(D), Expected = 32.01, Std = 1.2400, ChiSquare = 4.8443e-01 1.M144 H = 7.607(D), Expected = 8.26, Std = 0.6000, ChiSquare = 2.7645e-01 1.M144 HA = 4.166(D), Expected = 4.41, Std = 0.4800, ChiSquare = 6.1122e-01 1.M144 HB2 = 2.035(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.8827e-01 1.M144 HB3 = 1.947(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.9936e-01 1.M144 HG2 = 2.369(D), Expected = 2.42, Std = 0.3500, ChiSquare = 8.8415e-01 1.M144 HG3 = 2.261(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.3425e-01 1.M144 N = 118.088(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.7494e-01 1.M145 C = 177.468(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.3772e-01 1.M145 CA = 55.501(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.8478e-01 1.M145 CB = 30.887(D), Expected = 32.99, Std = 2.2400, ChiSquare = 3.4781e-01 1.M145 H = 7.534(D), Expected = 8.26, Std = 0.6000, ChiSquare = 2.2628e-01 1.M145 HA = 4.324(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.5781e-01 1.M145 HB2 = 2.028(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.9531e-01 1.M145 HB3 = 1.755(D), Expected = 1.99, Std = 0.3400, ChiSquare = 4.8945e-01 1.M145 HG2 = 2.124(D), Expected = 2.42, Std = 0.3500, ChiSquare = 3.9771e-01 1.M145 HG3 = 2.124(D), Expected = 2.39, Std = 0.3800, ChiSquare = 4.8393e-01 1.M145 N = 114.977(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.5208e-01 1.T146 C = 174.184(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.3970e-01 1.T146 CA = 62.171(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8491e-01 1.T146 CB = 70.291(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.3072e-01 1.T146 CG2 = 20.753(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.7275e-01 1.T146 H = 7.699(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.8289e-01 1.T146 HA = 4.347(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.1389e-01 1.T146 HB = 4.292(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.1161e-01 1.T146 HG21 = 1.204(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8081e-01 1.T146 HG22 = 1.204(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8081e-01 1.T146 HG23 = 1.204(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8081e-01 1.T146 N = 110.157(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.6786e-01 1.A147 C = 176.680(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.1873e-01 1.A147 CA = 52.958(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.2676e-01 1.A147 CB = 18.715(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7193e-01 1.A147 H = 7.620(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.3371e-01 1.A147 HA = 4.303(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2215e-01 1.A147 HB1 = 1.422(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A147 HB2 = 1.422(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A147 HB3 = 1.422(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8184e-01 1.A147 N = 127.009(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.8574e-01 1.K148 C = 181.528(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.4525e-02 1.K148 CA = 57.567(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.7913e-01 1.K148 CB = 33.666(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2262e-01 1.K148 CG = 24.581(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.8451e-01 1.K148 CD = 28.946(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.8966e-01 1.K148 CE = 42.080(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.1677e-01 1.K148 H = 7.888(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.1473e-01 1.K148 HA = 4.153(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.9031e-01 1.K148 HB2 = 1.836(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2276e-01 1.K148 HB3 = 1.702(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.8807e-01 1.K148 HG2 = 1.417(D), Expected = 1.37, Std = 0.2600, ChiSquare = 8.5655e-01 1.K148 HG3 = 1.417(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.1088e-01 1.K148 HD2 = 1.666(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.9907e-01 1.K148 HD3 = 1.666(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6418e-01 1.K148 HE2 = 3.006(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.5081e-01 1.K148 HE3 = 3.006(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.3123e-01 1.K148 N = 126.291(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.6447e-01 2.P2 C = 176.383(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.0797e-01 2.P2 CA = 63.269(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.6799e-01 2.P2 CB = 31.884(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.7701e-01 2.P2 CG = 27.316(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.9345e-01 2.P2 CD = 51.095(D), Expected = 50.32, Std = 0.9900, ChiSquare = 4.3373e-01 2.P2 HA = 4.503(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.5495e-01 2.P2 HB2 = 2.340(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.5757e-01 2.P2 HB3 = 1.888(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.5572e-01 2.P2 HG2 = 2.050(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.9868e-01 2.P2 HG3 = 2.005(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.5035e-01 2.P2 HD2 = 3.808(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.5168e-01 2.P2 HD3 = 3.684(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.4951e-01 2.R3 C = 176.268(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.4423e-01 2.R3 CA = 55.996(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3758e-01 2.R3 CB = 30.512(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.1818e-01 2.R3 CG = 26.847(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.6227e-01 2.R3 CD = 43.269(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.0142e-01 2.R3 H = 8.503(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.6636e-01 2.R3 HA = 4.311(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.8092e-01 2.R3 HB2 = 1.829(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.8515e-01 2.R3 HB3 = 1.711(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.6108e-01 2.R3 HG2 = 1.772(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.5437e-01 2.R3 HG3 = 1.652(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.9934e-01 2.R3 HD2 = 3.182(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.9615e-01 2.R3 HD3 = 3.182(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.5247e-01 2.R3 N = 121.415(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.6728e-01 2.R4 C = 176.822(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.3917e-01 2.R4 CA = 55.716(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.4819e-01 2.R4 CB = 30.731(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8648e-01 2.R4 CG = 26.891(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.9037e-01 2.R4 CD = 43.152(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.9275e-01 2.R4 H = 8.321(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.9436e-01 2.R4 HA = 4.395(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.3638e-01 2.R4 HB2 = 1.884(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.2773e-01 2.R4 HB3 = 1.778(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.4874e-01 2.R4 HG2 = 1.652(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.6135e-01 2.R4 HG3 = 1.602(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.3071e-01 2.R4 HD2 = 3.188(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.7692e-01 2.R4 HD3 = 3.188(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.3502e-01 2.R4 N = 121.897(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.6563e-01 2.G5 C = 173.981(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.5292e-01 2.G5 CA = 45.136(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7312e-01 2.G5 H = 8.685(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.8496e-01 2.G5 HA2 = 4.003(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2893e-01 2.G5 HA3 = 3.799(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.8487e-01 2.G5 N = 109.784(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7650e-01 2.R6 C = 177.477(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.9916e-01 2.R6 CA = 57.561(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3203e-01 2.R6 CB = 30.641(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.7428e-01 2.R6 CG = 27.131(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.4751e-01 2.R6 CD = 43.472(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.2293e-01 2.R6 H = 8.623(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3009e-01 2.R6 HA = 4.280(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.6532e-01 2.R6 HB2 = 1.858(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.0116e-01 2.R6 HB3 = 1.858(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.2634e-01 2.R6 HG2 = 1.607(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.9100e-01 2.R6 HG3 = 1.607(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.1729e-01 2.R6 HD2 = 3.190(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.7054e-01 2.R6 HD3 = 3.190(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2923e-01 2.R6 N = 121.897(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.6563e-01 2.G7 C = 175.789(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.0738e-01 2.G7 CA = 46.027(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.1340e-01 2.G7 H = 8.926(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.5918e-01 2.G7 HA2 = 4.006(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2249e-01 2.G7 HA3 = 4.006(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7451e-01 2.G7 N = 109.682(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9753e-01 2.G8 C = 175.494(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.8768e-01 2.G8 CA = 46.742(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.9890e-01 2.G8 H = 8.263(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1790e-01 2.G8 HA2 = 3.866(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.7865e-01 2.G8 HA3 = 3.866(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.2678e-01 2.G8 N = 109.428(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.5014e-01 2.F9 C = 177.953(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.0307e-01 2.F9 CA = 57.707(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.8460e-01 2.F9 CB = 38.264(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.0890e-01 2.F9 H = 9.266(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.0827e-01 2.F9 HA = 4.599(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.5663e-01 2.F9 HB2 = 3.075(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.3937e-01 2.F9 HB3 = 2.786(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.1885e-01 2.F9 HD1 = 6.735(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.9446e-01 2.F9 HD2 = 6.735(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.9446e-01 2.F9 HE1 = 6.647(D), Expected = 7.08, Std = 0.3100, ChiSquare = 1.6248e-01 2.F9 HE2 = 6.647(D), Expected = 7.08, Std = 0.3200, ChiSquare = 1.7602e-01 2.F9 HZ = 7.238(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.7094e-01 2.F9 N = 125.427(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.3378e-01 2.Q10 C = 177.956(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.9861e-01 2.Q10 CA = 59.684(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.4563e-01 2.Q10 CB = 28.062(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.3540e-01 2.Q10 CG = 33.965(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.5348e-01 2.Q10 H = 8.949(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.1661e-01 2.Q10 HA = 3.631(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.4643e-01 2.Q10 HB2 = 2.166(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.4265e-01 2.Q10 HB3 = 1.989(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.1184e-01 2.Q10 HG2 = 2.385(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.0976e-01 2.Q10 HG3 = 2.385(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.4322e-01 2.Q10 HE21 = 7.516(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.3966e-01 2.Q10 HE22 = 6.934(D), Expected = 7.02, Std = 0.4400, ChiSquare = 8.4504e-01 2.Q10 N = 119.281(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.6567e-01 2.Q10 NE2 = 111.761(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.4947e-01 2.R11 C = 179.042(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.9479e-01 2.R11 CA = 59.807(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.8860e-01 2.R11 CB = 29.979(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.9359e-01 2.R11 CG = 27.488(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.1680e-01 2.R11 CD = 43.299(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.7449e-01 2.R11 H = 7.864(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3763e-01 2.R11 HA = 3.991(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.0175e-01 2.R11 HB2 = 1.990(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.5885e-01 2.R11 HB3 = 1.990(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.1140e-01 2.R11 HG2 = 1.851(D), Expected = 1.57, Std = 0.2700, ChiSquare = 2.9800e-01 2.R11 HG3 = 1.574(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.0667e-01 2.R11 HD2 = 3.275(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.1839e-01 2.R11 HD3 = 3.275(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.0090e-01 2.R11 N = 116.666(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.6128e-01 2.R11 NE = 110.035(A), Expected = 84.63, Std = 1.6800, ChiSquare = 1.1592e-51 2.I12 C = 177.654(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4743e-01 2.I12 CA = 62.009(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.8165e-01 2.I12 CB = 36.595(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.1373e-01 2.I12 CG1 = 27.207(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.6463e-01 2.I12 CG2 = 18.016(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.2083e-01 2.I12 CD1 = 11.548(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.5977e-01 2.I12 H = 7.782(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.6395e-01 2.I12 HA = 4.201(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.7009e-01 2.I12 HB = 2.313(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.6073e-02 2.I12 HG12 = 1.745(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.4503e-01 2.I12 HG13 = 1.640(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.7240e-01 2.I12 HG21 = 1.255(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2448e-02 2.I12 HG22 = 1.255(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2448e-02 2.I12 HG23 = 1.255(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2448e-02 2.I12 HD11 = 0.894(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6056e-01 2.I12 HD12 = 0.894(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6056e-01 2.I12 HD13 = 0.894(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6056e-01 2.I12 N = 119.789(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.9623e-01 2.V13 C = 178.963(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.8497e-02 2.V13 CA = 67.647(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.1365e-02 2.V13 CB = 30.536(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.2031e-01 2.V13 CG1 = 23.760(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.5094e-02 2.V13 CG2 = 21.845(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.0766e-01 2.V13 H = 8.357(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.2034e-01 2.V13 HA = 3.734(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.3175e-01 2.V13 HB = 2.046(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.3660e-01 2.V13 HG11 = 0.720(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7224e-01 2.V13 HG12 = 0.720(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7224e-01 2.V13 HG13 = 0.720(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.7224e-01 2.V13 HG21 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 2.V13 HG22 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 2.V13 HG23 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 2.V13 N = 122.253(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0634e-01 2.R14 C = 179.390(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.4211e-01 2.R14 CA = 59.681(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0761e-01 2.R14 CB = 29.781(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1554e-01 2.R14 CG = 27.987(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.1731e-01 2.R14 CD = 43.453(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3917e-01 2.R14 H = 8.298(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2425e-01 2.R14 HA = 4.133(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.1657e-01 2.R14 HB2 = 2.042(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.5065e-01 2.R14 HB3 = 1.925(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.5567e-01 2.R14 HG2 = 1.571(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.9704e-01 2.R14 HG3 = 1.571(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.1487e-01 2.R14 HD2 = 3.142(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.2696e-01 2.R14 HD3 = 3.142(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.7167e-01 2.R14 N = 118.850(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.9619e-01 2.R14 NE = 110.851(A), Expected = 84.63, Std = 1.6800, ChiSquare = 6.4483e-55 2.L15 C = 178.506(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4388e-01 2.L15 CA = 58.080(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4812e-01 2.L15 CB = 41.500(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6658e-01 2.L15 CG = 25.141(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.3622e-01 2.L15 CD1 = 23.855(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.8642e-01 2.L15 CD2 = 25.401(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.2678e-01 2.L15 H = 7.970(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8916e-01 2.L15 HA = 4.213(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.1991e-01 2.L15 HB2 = 2.134(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.2327e-01 2.L15 HB3 = 1.947(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.3558e-01 2.L15 HG = 1.859(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.9025e-01 2.L15 HD11 = 1.155(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4806e-01 2.L15 HD12 = 1.155(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4806e-01 2.L15 HD13 = 1.155(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.4806e-01 2.L15 HD21 = 1.060(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5515e-01 2.L15 HD22 = 1.060(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5515e-01 2.L15 HD23 = 1.060(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.5515e-01 2.L15 N = 121.135(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5253e-01 2.V16 C = 178.097(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.9234e-01 2.V16 CA = 67.505(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.9517e-02 2.V16 CB = 31.428(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.6700e-01 2.V16 CG1 = 21.312(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.9587e-01 2.V16 CG2 = 23.486(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.5360e-01 2.V16 H = 8.538(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1127e-01 2.V16 HA = 3.614(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.2066e-01 2.V16 HB = 2.549(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.5383e-02 2.V16 HG11 = 1.065(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.6608e-01 2.V16 HG12 = 1.065(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.6608e-01 2.V16 HG13 = 1.065(D), Expected = 0.83, Std = 0.2600, ChiSquare = 3.6608e-01 2.V16 HG21 = 1.182(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7248e-01 2.V16 HG22 = 1.182(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7248e-01 2.V16 HG23 = 1.182(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7248e-01 2.V16 N = 119.459(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1119e-01 2.G17 C = 176.334(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.8998e-01 2.G17 CA = 47.388(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.2829e-01 2.G17 H = 8.392(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2401e-01 2.G17 HA2 = 4.056(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.1620e-01 2.G17 HA3 = 3.874(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.4398e-01 2.G17 N = 106.914(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.7638e-01 2.V18 C = 178.061(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.9888e-01 2.V18 CA = 66.693(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4168e-01 2.V18 CB = 31.096(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.6132e-01 2.V18 CG1 = 21.558(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.6012e-01 2.V18 CG2 = 23.213(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.1060e-01 2.V18 H = 8.157(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.4265e-01 2.V18 HA = 3.806(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.0793e-01 2.V18 HB = 2.559(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.0393e-02 2.V18 HG11 = 1.037(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.2594e-01 2.V18 HG12 = 1.037(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.2594e-01 2.V18 HG13 = 1.037(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.2594e-01 2.V18 HG21 = 1.150(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1130e-01 2.V18 HG22 = 1.150(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1130e-01 2.V18 HG23 = 1.150(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.1130e-01 2.V18 N = 123.116(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6339e-01 2.I19 C = 177.443(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.0672e-01 2.I19 CA = 66.073(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.5853e-02 2.I19 CB = 37.511(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7961e-01 2.I19 CG1 = 29.515(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.8264e-01 2.I19 CG2 = 18.016(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.2083e-01 2.I19 CD1 = 13.109(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.4757e-01 2.I19 H = 8.427(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.2885e-01 2.I19 HA = 3.914(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.3479e-01 2.I19 HB = 2.124(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.3554e-01 2.I19 HG21 = 1.036(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2453e-01 2.I19 HG22 = 1.036(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2453e-01 2.I19 HG23 = 1.036(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2453e-01 2.I19 HD11 = 0.898(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5222e-01 2.I19 HD12 = 0.898(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5222e-01 2.I19 HD13 = 0.898(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5222e-01 2.I19 N = 120.094(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.4961e-01 2.R20 C = 178.791(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.4083e-01 2.R20 CA = 59.290(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.7531e-01 2.R20 CB = 29.119(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.8762e-01 2.R20 CG = 27.005(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.6435e-01 2.R20 CD = 42.480(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.3968e-01 2.R20 H = 8.486(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.8674e-01 2.R20 HA = 3.896(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.7980e-01 2.R20 HB2 = 1.959(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.3136e-01 2.R20 HB3 = 1.826(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.1365e-01 2.R20 HG2 = 1.500(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.9544e-01 2.R20 HG3 = 1.548(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.7799e-01 2.R20 HD2 = 3.157(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.7748e-01 2.R20 HD3 = 3.157(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.2647e-01 2.R20 HE = 7.733(D), Expected = 7.40, Std = 0.6300, ChiSquare = 5.9710e-01 2.R20 N = 119.307(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.8496e-01 2.R20 NE = 110.680(A), Expected = 84.63, Std = 1.6800, ChiSquare = 3.1619e-54 2.D21 C = 178.439(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.4396e-01 2.D21 CA = 56.786(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.0183e-01 2.D21 CB = 40.821(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.7095e-01 2.D21 H = 8.192(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.3878e-01 2.D21 HA = 4.472(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.1231e-01 2.D21 HB2 = 2.902(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.8393e-01 2.D21 HB3 = 2.706(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.6951e-01 2.D21 N = 119.764(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.1845e-01 2.W22 C = 178.172(D), Expected = 176.12, Std = 2.0100, ChiSquare = 3.0730e-01 2.W22 CA = 57.503(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.5148e-01 2.W22 CB = 29.903(D), Expected = 30.01, Std = 2.0100, ChiSquare = 9.5755e-01 2.W22 H = 8.797(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.2102e-01 2.W22 HA = 4.562(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.2381e-01 2.W22 HB2 = 3.517(D), Expected = 3.19, Std = 0.3500, ChiSquare = 3.5016e-01 2.W22 HB3 = 3.319(D), Expected = 3.12, Std = 0.3600, ChiSquare = 5.8042e-01 2.W22 HE1 = 9.833(D), Expected = 10.08, Std = 0.6600, ChiSquare = 7.0822e-01 2.W22 HE3 = 7.135(D), Expected = 7.31, Std = 0.4100, ChiSquare = 6.6950e-01 2.W22 HZ2 = 7.000(D), Expected = 7.28, Std = 0.3300, ChiSquare = 3.9617e-01 2.W22 HZ3 = 6.404(D), Expected = 6.86, Std = 0.4000, ChiSquare = 2.5429e-01 2.W22 HH2 = 6.631(D), Expected = 6.98, Std = 0.3900, ChiSquare = 3.7086e-01 2.W22 N = 122.786(D), Expected = 121.68, Std = 4.1800, ChiSquare = 7.9132e-01 2.W22 NE1 = 127.637(D), Expected = 129.32, Std = 2.1100, ChiSquare = 4.2509e-01 2.A23 C = 178.433(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.4491e-01 2.A23 CA = 53.795(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.4079e-01 2.A23 CB = 18.540(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.9731e-01 2.A23 H = 8.591(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.1462e-01 2.A23 HA = 4.135(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.7634e-01 2.A23 HB1 = 1.448(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0623e-01 2.A23 HB2 = 1.448(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0623e-01 2.A23 HB3 = 1.448(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0623e-01 2.A23 N = 119.916(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.4919e-01 2.N24 C = 174.921(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.4541e-01 2.N24 CA = 53.666(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.4657e-01 2.N24 CB = 38.169(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.5787e-01 2.N24 H = 7.911(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.9590e-01 2.N24 HA = 4.567(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.7479e-01 2.N24 HB2 = 3.054(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.3123e-01 2.N24 HB3 = 2.799(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.8196e-01 2.N24 HD21 = 7.750(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.0466e-01 2.N24 HD22 = 6.932(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.7121e-01 2.N24 N = 114.634(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.8642e-01 2.N24 ND2 = 113.013(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.0612e-01 2.K25 C = 175.758(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.5921e-01 2.K25 CA = 56.400(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0259e-01 2.K25 CB = 31.757(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.6169e-01 2.K25 CG = 24.345(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2959e-01 2.K25 CD = 28.804(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.8515e-01 2.K25 CE = 42.029(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.6539e-01 2.K25 H = 8.022(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7948e-01 2.K25 HA = 4.087(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7748e-01 2.K25 HB2 = 1.823(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.6344e-01 2.K25 HB3 = 1.823(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.5853e-01 2.K25 HG2 = 1.440(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 2.K25 HG3 = 1.440(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.4789e-01 2.K25 HD2 = 1.698(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.8916e-01 2.K25 HD3 = 1.698(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.5599e-01 2.K25 HE2 = 2.993(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.0082e-01 2.K25 HE3 = 2.993(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7814e-01 2.K25 N = 119.231(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2946e-01 2.N26 C = 174.805(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9504e-01 2.N26 CA = 53.061(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.9889e-01 2.N26 CB = 38.496(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0861e-01 2.N26 H = 8.233(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.6514e-01 2.N26 HA = 4.711(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.0933e-01 2.N26 HB2 = 2.757(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.6425e-01 2.N26 HB3 = 2.521(D), Expected = 2.75, Std = 0.3300, ChiSquare = 4.8772e-01 2.N26 HD21 = 7.715(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.4701e-01 2.N26 HD22 = 6.902(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.2717e-01 2.N26 N = 117.580(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.3763e-01 2.N26 ND2 = 113.122(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.6751e-01 2.F27 C = 174.921(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.0200e-01 2.F27 CA = 56.465(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.2974e-01 2.F27 CB = 38.939(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.1505e-01 2.F27 H = 8.128(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.4728e-01 2.F27 HA = 4.663(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.5383e-01 2.F27 HB2 = 3.210(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.7033e-01 2.F27 HB3 = 2.940(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.8006e-01 2.F27 N = 121.364(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.2691e-01 2.R28 CA = 57.299(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.1887e-01 2.R28 CB = 31.301(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.4260e-01 2.R28 H = 8.181(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2295e-01 2.R28 HA = 4.209(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.4318e-01 2.R28 HB2 = 1.739(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.5018e-01 2.R28 HG2 = 1.525(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.6763e-01 2.R28 N = 127.433(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.1475e-02