Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> HA2 :: 3.998(D) HA3 :: 3.998(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.505(D) CA :: 63.579(D) CB :: 32.174(D) CG :: 27.166(D) CD :: 49.676(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 :: 4.460(D) HB2 :: 2.307(D) HB3 :: 1.984(D) HG2 :: 2.029(D) HG3 :: 2.029(D) HD2 :: 3.574(D) HD3 :: 3.599(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.G3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 174.174(D) CA :: 45.418(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.637(D) HA2 :: 3.950(D) HA3 :: 3.950(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.906(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.041(D) CA :: 58.462(D) CB :: 63.851(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.058(D) HA :: 4.394(D) HB2 :: 3.765(D) HB3 :: 3.765(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.369(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 HN Overlap>> 1.A24 1.A24 C Shift Assignments>> C :: 174.977(D) CA :: 57.703(D) CB :: 38.773(D) CD1 :: 133.307(D) CE1 :: 118.155(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 :: 8.208(D) HA :: 4.566(D) HB2 :: 3.028(D) HB3 :: 2.924(D) HD1 :: 7.092(D) HD2 :: 7.092(D) HE1 :: 6.792(D) HE2 :: 6.792(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 :: 121.995(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 M 0.06 C Shift Assignments>> C :: 174.903(D) CA :: 50.505(D) CB :: 18.503(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.045(D) HA :: 4.535(D) HB1 :: 1.286(D) HB2 :: 1.286(D) HB3 :: 1.286(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.237(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.023(D) CA :: 63.098(D) CB :: 32.052(D) CG :: 27.594(D) CD :: 50.357(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 :: 4.364(D) HB2 :: 2.300(D) HB3 :: 1.892(D) HG2 :: 1.969(D) HG3 :: 1.930(D) HD2 :: 3.492(D) HD3 :: 3.618(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.L8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.87 R 0.09 G 0.02 C Shift Assignments>> C :: 177.643(D) CA :: 56.712(D) CB :: 42.350(D) CG :: 27.214(D) CD1 :: 24.264(D) CD2 :: 25.084(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 :: 8.595(D) HA :: 4.195(D) HB2 :: 1.685(D) HB3 :: 1.529(D) HG :: 1.586(D) HD11 :: 0.689(D) HD12 :: 0.689(D) HD13 :: 0.689(D) HD21 :: 0.660(D) HD22 :: 0.660(D) HD23 :: 0.660(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 :: 123.046(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 N 0.24 L 0.17 F 0.1 Y 0.08 K 0.02 C Shift Assignments>> C :: 177.269(D) CA :: 53.844(D) CB :: 40.367(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 :: 8.389(D) HA :: 4.746(D) HB2 :: 2.990(D) HB3 :: 2.748(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 :: 117.407(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.209(D) CA :: 66.515(D) CB :: 68.863(D) CG2 :: 21.691(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 :: 7.880(D) HA :: 3.932(D) HB :: 4.071(D) HG21 :: 1.226(D) HG22 :: 1.226(D) HG23 :: 1.226(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 :: 116.010(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 E 0.33 K 0.07 Q 0.03 C Shift Assignments>> C :: 177.520(D) CA :: 59.987(D) CB :: 27.996(D) CG :: 36.358(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 :: 8.598(D) HA :: 4.163(D) HB2 :: 1.902(D) HB3 :: 1.902(D) HG2 :: 2.304(D) HG3 :: 2.304(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 :: 119.387(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.65 L 0.27 K 0.04 G 0.01 C Shift Assignments>> C :: 177.711(D) CA :: 57.925(D) CB :: 42.090(D) CG :: 27.158(D) CD1 :: 28.396(D) CD2 :: 22.889(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 :: 7.563(D) HA :: 3.966(D) HB2 :: 2.152(D) HB3 :: 1.467(D) HG :: 1.579(D) HD11 :: 0.879(D) HD12 :: 0.879(D) HD13 :: 0.879(D) HD21 :: 0.860(D) HD22 :: 0.860(D) HD23 :: 0.860(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 :: 120.406(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.266(D) CA :: 61.462(D) CB :: 62.717(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.465(D) HA :: 4.381(D) HB2 :: 3.838(D) HB3 :: 3.897(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 :: 114.509(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.56 I 0.24 K 0.1 Q 0.05 M 0.02 C Shift Assignments>> C :: 179.282(D) CA :: 59.246(D) CB :: 29.537(D) CG :: 36.330(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 :: 7.660(D) HA :: 3.996(D) HB2 :: 2.148(D) HB3 :: 2.072(D) HG2 :: 2.054(D) HG3 :: 2.376(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 :: 121.291(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.98 M 0.01 C Shift Assignments>> C :: 178.803(D) CA :: 62.458(D) CB :: 36.362(D) CG1 :: 29.794(D) CG2 :: 19.939(D) CD1 :: 10.808(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 :: 7.726(D) HA :: 3.862(D) HB :: 2.198(D) HG12 :: 1.771(D) HG13 :: 1.288(D) HG21 :: 1.010(D) HG22 :: 1.010(D) HG23 :: 1.010(D) HD11 :: 0.742(D) HD12 :: 0.742(D) HD13 :: 0.742(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 :: 119.944(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.5 I 0.43 M 0.03 K 0.02 HN Overlap>> 1.L72 1.L72 C Shift Assignments>> C :: 177.901(D) CA :: 58.961(D) CB :: 30.010(D) CG :: 37.794(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 :: 8.716(D) HA :: 3.775(D) HB2 :: 1.905(D) HB3 :: 2.254(D) HG2 :: 2.464(D) HG3 :: 2.211(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 :: 119.942(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 L 0.14 R 0.03 F 0.01 C Shift Assignments>> C :: 174.474(D) CA :: 45.049(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.426(D) HA2 :: 4.260(D) HA3 :: 3.772(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.360(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 R 0.24 A 0.12 G 0.06 C Shift Assignments>> C :: 177.259(D) CA :: 55.319(D) CB :: 42.662(D) CG :: 25.973(D) CD1 :: 22.475(D) CD2 :: 26.767(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 :: 7.394(D) HA :: 4.448(D) HB2 :: 1.418(D) HB3 :: 1.994(D) HG :: 2.226(D) HD11 :: 0.845(D) HD12 :: 0.845(D) HD13 :: 0.845(D) HD21 :: 0.872(D) HD22 :: 0.872(D) HD23 :: 0.872(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 :: 121.142(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.41 M 0.24 K 0.2 E 0.13 C Shift Assignments>> C :: 177.370(D) CA :: 54.222(D) CB :: 30.214(D) CG :: 34.300(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 :: 9.181(D) HA :: 4.588(D) HB2 :: 2.468(D) HB3 :: 2.073(D) HG2 :: 2.541(D) HG3 :: 2.480(D) HE21 :: 7.539(D) HE22 :: 6.899(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 :: 121.433(D) NE2 :: 113.730(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.35 Y 0.31 I 0.15 L 0.07 K 0.06 D 0.04 C Shift Assignments>> C :: 178.332(D) CA :: 58.937(D) CB :: 40.508(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 :: 8.861(D) HA :: 4.448(D) HB2 :: 2.723(D) HB3 :: 2.723(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 :: 122.285(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.32 D 0.11 L 0.09 I 0.08 N 0.03 K 0.01 HN Overlap>> 1.L61 1.L61 C Shift Assignments>> C :: 178.971(D) CA :: 57.375(D) CB :: 39.789(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 :: 8.857(D) HA :: 4.256(D) HB2 :: 2.518(D) HB3 :: 2.606(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 :: 117.147(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 L 0.23 R 0.17 F 0.13 D 0.1 Y 0.09 I 0.01 C Shift Assignments>> C :: 179.039(D) CA :: 56.824(D) CB :: 42.326(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 :: 7.385(D) HA :: 4.470(D) HB2 :: 2.891(D) HB3 :: 2.747(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 :: 119.462(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.79 R 0.17 G 0.02 C Shift Assignments>> C :: 178.054(D) CA :: 57.777(D) CB :: 42.320(D) CG :: 26.786(D) CD1 :: 24.805(D) CD2 :: 26.162(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 :: 8.148(D) HA :: 3.978(D) HB2 :: 1.991(D) HB3 :: 1.467(D) HG :: 1.667(D) HD11 :: 0.817(D) HD12 :: 0.817(D) HD13 :: 0.817(D) HD21 :: 0.914(D) HD22 :: 0.914(D) HD23 :: 0.914(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 :: 121.195(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.7 A 0.24 I 0.05 HN Overlap>> 1.Y5 1.Y5 C Shift Assignments>> C :: 180.228(D) CA :: 55.461(D) CB :: 17.285(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.243(D) HA :: 3.498(D) HB1 :: 0.871(D) HB2 :: 0.871(D) HB3 :: 0.871(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.032(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.52 M 0.45 I 0.01 C Shift Assignments>> C :: 179.567(D) CA :: 54.481(D) CB :: 18.118(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.306(D) HA :: 4.083(D) HB1 :: 1.466(D) HB2 :: 1.466(D) HB3 :: 1.466(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.329(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.75 G 0.15 R 0.08 C Shift Assignments>> C :: 178.328(D) CA :: 57.190(D) CB :: 43.600(D) CG :: 26.928(D) CD1 :: 24.264(D) CD2 :: 25.075(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 :: 7.448(D) HA :: 4.147(D) HB2 :: 1.801(D) HB3 :: 1.539(D) HG :: 1.674(D) HD11 :: 0.873(D) HD12 :: 0.873(D) HD13 :: 0.873(D) HD21 :: 0.877(D) HD22 :: 0.877(D) HD23 :: 0.877(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 :: 117.944(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 R 0.29 G 0.07 A 0.03 C Shift Assignments>> C :: 177.814(D) CA :: 55.121(D) CB :: 43.038(D) CG :: 27.236(D) CD1 :: 23.186(D) CD2 :: 26.407(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 :: 8.084(D) HA :: 4.236(D) HB2 :: 1.763(D) HB3 :: 1.393(D) HG :: 1.828(D) HD11 :: 0.783(D) HD12 :: 0.783(D) HD13 :: 0.783(D) HD21 :: 1.041(D) HD22 :: 1.041(D) HD23 :: 1.041(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 :: 115.234(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 176.260(D) CA :: 46.476(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.716(D) HA2 :: 3.749(D) HA3 :: 3.749(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.668(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.8 R 0.18 G 0.01 C Shift Assignments>> C :: 176.910(D) CA :: 57.891(D) CB :: 32.226(D) CG :: 24.282(D) CD :: 29.400(D) CE :: 42.101(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 :: 8.808(D) HA :: 4.204(D) HB2 :: 1.895(D) HB3 :: 1.809(D) HG2 :: 1.484(D) HG3 :: 1.353(D) HD2 :: 1.666(D) HD3 :: 1.666(D) HE2 :: 2.995(D) HE3 :: 2.995(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 :: 124.948(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.37 Q 0.28 K 0.26 I 0.02 R 0.02 M 0.02 C Shift Assignments>> C :: 176.135(D) CA :: 55.484(D) CB :: 28.617(D) CG :: 35.382(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 :: 8.079(D) HA :: 4.480(D) HB2 :: 2.106(D) HB3 :: 1.757(D) HG2 :: 2.197(D) HG3 :: 2.197(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 :: 117.198(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.52 Y 0.47 C Shift Assignments>> C :: 175.020(D) CA :: 58.782(D) CB :: 39.831(D) CD1 :: 131.388(D) CE1 :: 131.794(D) CZ :: 129.810(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 :: 7.482(D) HA :: 4.135(D) HB2 :: 3.000(D) HB3 :: 2.978(D) HD1 :: 6.951(D) HD2 :: 6.951(D) HE1 :: 7.204(D) HE2 :: 7.204(D) HZ :: 7.188(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 :: 119.069(D) Ave N Shift Values>> N :: 120.45(4.18) 1.I32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.607(D) CA :: 61.330(D) CB :: 38.222(D) CG1 :: 27.449(D) CG2 :: 17.463(D) CD1 :: 13.578(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 :: 8.677(D) HA :: 3.887(D) HB :: 1.645(D) HG12 :: 1.617(D) HG13 :: 1.039(D) HG21 :: 0.756(D) HG22 :: 0.756(D) HG23 :: 0.756(D) HD11 :: 0.803(D) HD12 :: 0.803(D) HD13 :: 0.803(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 :: 128.993(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.75 G 0.12 K 0.11 C Shift Assignments>> C :: 176.192(D) CA :: 55.633(D) CB :: 31.168(D) CG :: 27.467(D) CD :: 43.465(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 :: 8.305(D) HA :: 4.206(D) HB2 :: 1.706(D) HB3 :: 1.805(D) HG2 :: 1.635(D) HG3 :: 1.635(D) HD2 :: 3.212(D) HD3 :: 3.212(D) HE :: 7.322(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 :: 126.677(D) NE :: 84.653(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.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.61 M 0.11 K 0.11 Q 0.09 I 0.06 C Shift Assignments>> C :: 177.265(D) CA :: 57.175(D) CB :: 30.075(D) CG :: 36.233(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 :: 8.621(D) HA :: 4.245(D) HB2 :: 2.033(D) HB3 :: 1.958(D) HG2 :: 2.248(D) HG3 :: 2.248(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 :: 123.820(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.08 C Shift Assignments>> C :: 174.960(D) CA :: 45.525(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.620(D) HA2 :: 3.999(D) HA3 :: 3.999(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.154(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G37 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.357(D) HA2 :: 3.993(D) HA3 :: 3.993(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.819(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S38 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate HN Overlap>> 1.S46 1.S46 H Shift Assignments>> H :: 8.401(D) HA :: 4.516(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.689(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G39 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.562(D) HA2 :: 4.004(D) HA3 :: 4.004(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.982(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G40 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Duplicate H Shift Assignments>> H :: 8.299(D) HA2 :: 3.983(D) HA3 :: 3.983(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.621(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S38 1.S38 C Shift Assignments>> C :: 174.789(D) CA :: 58.513(D) CB :: 63.883(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.308(D) HA :: 4.427(D) HB2 :: 3.764(D) HB3 :: 3.764(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.657(D) Ave N Shift Values>> N :: 116.28(3.52) 1.M47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.81 A 0.18 C Shift Assignments>> C :: 175.934(D) CA :: 55.690(D) CB :: 32.670(D) CG :: 32.052(D) CE :: 16.952(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 :: 8.449(D) HA :: 4.478(D) HB2 :: 1.995(D) HB3 :: 2.094(D) HG2 :: 2.585(D) HG3 :: 2.510(D) HE1 :: 2.081(D) HE2 :: 2.081(D) HE3 :: 2.081(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 :: 121.766(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.55 D 0.2 F 0.08 Y 0.08 L 0.05 C Shift Assignments>> C :: 174.645(D) CA :: 53.212(D) CB :: 38.904(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 :: 8.378(D) HA :: 4.675(D) HB2 :: 2.691(D) HB3 :: 2.770(D) HD21 :: 7.591(D) HD22 :: 6.925(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 :: 119.711(D) ND2 :: 113.021(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.8 R 0.16 G 0.01 C Shift Assignments>> C :: 174.429(D) CA :: 54.276(D) CB :: 32.605(D) CG :: 24.563(D) CD :: 29.228(D) CE :: 42.203(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 :: 8.241(D) HA :: 4.604(D) HB2 :: 1.812(D) HB3 :: 1.712(D) HG2 :: 1.444(D) HG3 :: 1.444(D) HD2 :: 1.685(D) HD3 :: 1.685(D) HE2 :: 2.995(D) HE3 :: 2.995(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.854(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.207(D) CA :: 63.274(D) CB :: 32.263(D) CG :: 27.429(D) CD :: 50.699(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 :: 4.527(D) HB2 :: 1.939(D) HB3 :: 2.322(D) HG2 :: 2.017(D) HG3 :: 2.017(D) HD2 :: 3.803(D) HD3 :: 3.646(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.T51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.869(D) CA :: 61.833(D) CB :: 70.289(D) CG2 :: 21.677(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 :: 8.391(D) HA :: 4.393(D) HB :: 4.282(D) HG21 :: 1.238(D) HG22 :: 1.238(D) HG23 :: 1.238(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 :: 114.254(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.891(D) CA :: 58.500(D) CB :: 64.028(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.416(D) HA :: 4.526(D) HB2 :: 3.880(D) HB3 :: 3.880(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 :: 117.776(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.434(D) CA :: 58.898(D) CB :: 63.845(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.530(D) HA :: 4.521(D) HB2 :: 3.892(D) HB3 :: 3.892(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 :: 117.867(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.24 K 0.13 F 0.1 N 0.08 Y 0.07 R 0.02 C Shift Assignments>> C :: 176.919(D) CA :: 54.545(D) CB :: 41.297(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 :: 8.320(D) HA :: 4.710(D) HB2 :: 2.683(D) HB3 :: 2.621(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 :: 121.713(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 174.988(D) CA :: 46.535(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.411(D) HA2 :: 4.019(D) HA3 :: 4.019(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.535(D) Ave N Shift Values>> N :: 109.67(3.87) 1.W56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.99 C Shift Assignments>> C :: 177.651(D) CA :: 58.400(D) CB :: 28.953(D) CD1 :: 127.507(D) CE3 :: 121.001(D) CZ2 :: 114.218(D) CZ3 :: 120.844(D) CH2 :: 123.171(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 :: 8.042(D) HA :: 4.551(D) HB2 :: 3.498(D) HB3 :: 3.170(D) HD1 :: 7.428(D) HE1 :: 10.360(D) HE3 :: 7.173(D) HZ2 :: 7.137(D) HZ3 :: 6.140(D) HH2 :: 6.752(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 :: 119.982(D) NE1 :: 130.161(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.86 R 0.11 G 0.01 C Shift Assignments>> C :: 177.411(D) CA :: 60.413(D) CB :: 31.916(D) CG :: 24.343(D) CD :: 29.494(D) CE :: 42.096(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 :: 7.256(D) HA :: 3.049(D) HB2 :: 1.255(D) HB3 :: 1.151(D) HG2 :: 0.399(S) HG3 :: 0.296(S) HD2 :: 1.403(D) HD3 :: 1.403(D) HE2 :: 2.750(D) HE3 :: 2.750(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.806(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.3 L 0.11 D 0.09 I 0.08 K 0.04 N 0.01 HN Overlap>> 1.L84 1.L84 C Shift Assignments>> C :: 179.105(D) CA :: 57.813(D) CB :: 40.260(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 :: 7.752(D) HA :: 4.290(D) HB2 :: 2.668(D) HB3 :: 2.668(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.461(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.25 F 0.2 L 0.18 Y 0.15 D 0.1 R 0.05 I 0.02 C Shift Assignments>> C :: 177.919(D) CA :: 57.335(D) CB :: 41.561(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 :: 8.083(D) HA :: 4.394(D) HB2 :: 2.790(D) HB3 :: 2.720(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 :: 120.360(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Y60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 178.407(D) CA :: 62.870(D) CB :: 40.319(D) CD1 :: 132.985(D) CE1 :: 117.703(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 :: 8.182(D) HA :: 3.964(D) HB2 :: 2.961(D) HB3 :: 3.304(D) HD1 :: 7.050(D) HD2 :: 7.050(D) HE1 :: 6.694(D) HE2 :: 6.694(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 :: 122.423(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.76 R 0.21 G 0.02 HN Overlap>> 1.D21 1.D21 C Shift Assignments>> C :: 178.861(D) CA :: 58.141(D) CB :: 42.296(D) CG :: 27.573(D) CD1 :: 25.034(D) CD2 :: 25.630(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 :: 8.862(D) HA :: 3.972(D) HB2 :: 1.959(D) HB3 :: 1.470(D) HG :: 1.792(D) HD11 :: 0.940(D) HD12 :: 0.940(D) HD13 :: 0.940(D) HD21 :: 0.967(D) HD22 :: 0.967(D) HD23 :: 0.967(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 :: 117.087(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.850(D) CA :: 61.724(D) CB :: 62.899(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.938(D) HA :: 4.108(D) HB2 :: 4.018(D) HB3 :: 4.018(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 :: 114.102(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.56 G 0.42 K 0.01 C Shift Assignments>> C :: 180.478(D) CA :: 59.174(D) CB :: 31.622(D) CG :: 26.953(D) CD :: 44.273(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 :: 7.570(D) HA :: 3.997(D) HB2 :: 1.920(D) HB3 :: 1.808(D) HG2 :: 1.647(D) HG3 :: 1.857(D) HD2 :: 3.233(D) HD3 :: 2.946(D) HE :: 7.344(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 :: 120.783(D) NE :: 85.030(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.L64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.57 R 0.37 G 0.03 C Shift Assignments>> C :: 179.130(D) CA :: 57.946(D) CB :: 42.178(D) CG :: 25.782(D) CD1 :: 24.050(D) CD2 :: 27.428(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 :: 8.676(D) HA :: 3.805(D) HB2 :: 2.145(D) HB3 :: 1.201(D) HG :: 1.820(D) HD11 :: 0.575(D) HD12 :: 0.575(D) HD13 :: 0.575(D) HD21 :: 0.925(D) HD22 :: 0.925(D) HD23 :: 0.925(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 :: 120.900(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.924(D) CA :: 61.166(D) CB :: 63.528(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.025(D) HA :: 4.358(D) HB2 :: 4.083(D) HB3 :: 3.979(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 :: 110.678(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.74 G 0.13 K 0.11 C Shift Assignments>> C :: 176.662(D) CA :: 55.991(D) CB :: 30.881(D) CG :: 27.694(D) CD :: 43.524(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 :: 7.121(D) HA :: 4.395(D) HB2 :: 1.693(D) HB3 :: 2.125(D) HG2 :: 1.835(D) HG3 :: 1.655(D) HD2 :: 3.252(D) HD3 :: 3.205(D) HE :: 7.213(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 :: 119.628(D) NE :: 84.849(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.L67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.69 A 0.18 R 0.09 G 0.02 C Shift Assignments>> C :: 176.986(D) CA :: 54.230(D) CB :: 42.207(D) CG :: 26.146(D) CD1 :: 22.579(D) CD2 :: 26.372(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 :: 7.498(D) HA :: 4.488(D) HB2 :: 1.502(D) HB3 :: 2.022(D) HG :: 2.090(D) HD11 :: 0.739(D) HD12 :: 0.739(D) HD13 :: 0.739(D) HD21 :: 0.734(D) HD22 :: 0.734(D) HD23 :: 0.734(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 :: 120.173(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.379(D) CA :: 56.588(D) CB :: 65.692(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.213(D) HA :: 4.537(D) HB2 :: 4.058(D) HB3 :: 4.491(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.230(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.54 K 0.36 G 0.08 C Shift Assignments>> C :: 178.050(D) CA :: 61.756(D) CB :: 31.708(D) CG :: 26.345(D) CD :: 30.063(D) CE :: 42.470(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 :: 9.050(D) HA :: 3.896(D) HB2 :: 1.781(D) HB3 :: 1.826(D) HG2 :: 1.195(D) HG3 :: 1.402(D) HD2 :: 1.664(D) HD3 :: 1.713(D) HE2 :: 3.014(D) HE3 :: 3.014(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 :: 121.056(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.26 N 0.14 D 0.12 L 0.06 I 0.05 E 0.03 M 0.01 C Shift Assignments>> C :: 177.932(D) CA :: 56.236(D) CB :: 38.753(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 :: 8.578(D) HA :: 4.512(D) HB2 :: 2.369(D) HB3 :: 2.662(D) HD21 :: 7.405(D) HD22 :: 6.761(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 :: 116.482(D) ND2 :: 111.971(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.65 I 0.19 M 0.1 K 0.02 Q 0.02 C Shift Assignments>> C :: 177.934(D) CA :: 59.694(D) CB :: 30.780(D) CG :: 36.691(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 :: 7.936(D) HA :: 3.755(D) HB2 :: 1.763(D) HB3 :: 2.630(D) HG2 :: 2.195(D) HG3 :: 2.481(D) HE21 :: 7.593(D) HE22 :: 7.318(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 :: 118.295(D) NE2 :: 115.053(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 G 0.26 R 0.09 K 0.08 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 179.406(D) CA :: 58.364(D) CB :: 43.537(D) CD1 :: 25.038(D) CD2 :: 26.579(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 :: 8.689(D) HA :: 3.917(D) HB2 :: 1.371(D) HB3 :: 2.074(D) HG :: 1.755(D) HD11 :: 0.868(D) HD12 :: 0.868(D) HD13 :: 0.868(D) HD21 :: 0.856(D) HD22 :: 0.856(D) HD23 :: 0.856(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 :: 119.869(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.94 I 0.05 C Shift Assignments>> C :: 177.108(D) CA :: 60.699(D) CB :: 34.653(D) CG :: 32.263(D) CE :: 16.483(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 :: 8.653(D) HA :: 3.928(D) HB2 :: 1.805(D) HB3 :: 2.484(D) HG2 :: 2.903(D) HG3 :: 2.092(D) HE1 :: 2.122(D) HE2 :: 2.122(D) HE3 :: 2.122(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 :: 118.903(D) Ave N Shift Values>> N :: 120.09(3.57) 1.A74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.49 A 0.46 I 0.03 HN Overlap>> 1.Q86 1.Q86 C Shift Assignments>> C :: 179.302(D) CA :: 55.246(D) CB :: 18.561(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.920(D) HA :: 3.906(D) HB1 :: 1.424(D) HB2 :: 1.424(D) HB3 :: 1.424(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.392(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.87 R 0.1 G 0.01 C Shift Assignments>> C :: 177.476(D) CA :: 57.995(D) CB :: 42.158(D) CG :: 27.265(D) CD1 :: 25.265(D) CD2 :: 24.826(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 :: 8.606(D) HA :: 3.947(D) HB2 :: 1.572(D) HB3 :: 1.572(D) HG :: 1.463(D) HD11 :: 0.436(D) HD12 :: 0.436(D) HD13 :: 0.436(D) HD21 :: 0.641(D) HD22 :: 0.641(D) HD23 :: 0.641(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 :: 119.692(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.24 I 0.08 C Shift Assignments>> C :: 179.055(D) CA :: 55.945(D) CB :: 17.954(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.292(D) HA :: 3.959(D) HB1 :: 1.576(D) HB2 :: 1.576(D) HB3 :: 1.576(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.747(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.87 R 0.09 G 0.02 C Shift Assignments>> C :: 178.455(D) CA :: 58.631(D) CB :: 42.370(D) CG :: 26.648(D) CD1 :: 25.553(D) CD2 :: 24.747(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 :: 8.070(D) HA :: 4.115(D) HB2 :: 1.894(D) HB3 :: 1.676(D) HG :: 1.723(D) HD11 :: 0.892(D) HD12 :: 0.892(D) HD13 :: 0.892(D) HD21 :: 0.889(D) HD22 :: 0.889(D) HD23 :: 0.889(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 :: 116.297(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.86 R 0.13 C Shift Assignments>> C :: 179.686(D) CA :: 59.259(D) CB :: 32.249(D) CG :: 24.815(D) CD :: 29.235(D) CE :: 41.871(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 :: 8.177(D) HA :: 4.126(D) HB2 :: 1.981(D) HB3 :: 2.081(D) HG2 :: 1.538(D) HG3 :: 1.440(D) HD2 :: 1.695(D) HD3 :: 1.654(D) HE2 :: 2.911(D) HE3 :: 2.911(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 :: 119.294(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.5 L 0.3 G 0.17 C Shift Assignments>> C :: 180.030(D) CA :: 57.980(D) CB :: 43.550(D) CG :: 27.626(D) CD1 :: 23.456(D) CD2 :: 27.060(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 :: 8.706(D) HA :: 4.058(D) HB2 :: 1.262(D) HB3 :: 2.076(D) HG :: 1.813(D) HD11 :: 0.794(D) HD12 :: 0.794(D) HD13 :: 0.794(D) HD21 :: 1.023(D) HD22 :: 1.023(D) HD23 :: 1.023(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 :: 118.605(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.74 G 0.13 K 0.1 C Shift Assignments>> C :: 178.093(D) CA :: 57.731(D) CB :: 30.562(D) CE :: 43.518(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 :: 8.722(D) HA :: 4.059(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 :: 121.631(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.32 Q 0.32 E 0.16 I 0.1 R 0.05 M 0.01 C Shift Assignments>> C :: 178.508(D) CA :: 59.652(D) CB :: 28.478(D) CG :: 34.360(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 :: 8.848(D) HA :: 3.900(D) HB2 :: 2.469(D) HB3 :: 2.262(D) HG2 :: 2.479(D) HG3 :: 2.610(D) HE21 :: 7.620(D) HE22 :: 6.857(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 :: 118.782(D) NE2 :: 111.161(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.34 K 0.33 E 0.19 I 0.06 R 0.05 M 0.01 C Shift Assignments>> C :: 178.243(D) CA :: 58.669(D) CB :: 28.578(D) CG :: 34.447(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 :: 7.935(D) HA :: 4.097(D) HB2 :: 2.153(D) HB3 :: 2.217(D) HG2 :: 2.436(D) HG3 :: 2.617(D) HE21 :: 7.213(D) HE22 :: 7.329(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 :: 117.095(D) NE2 :: 110.523(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.38 K 0.37 E 0.12 R 0.04 M 0.04 I 0.02 C Shift Assignments>> C :: 178.380(D) CA :: 58.345(D) CB :: 29.155(D) CG :: 33.926(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 :: 7.624(D) HA :: 4.060(D) HB2 :: 2.162(D) HB3 :: 2.267(D) HG2 :: 2.183(D) HG3 :: 2.538(D) HE21 :: 7.679(D) HE22 :: 7.005(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 :: 118.825(D) NE2 :: 111.633(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.9 A 0.04 R 0.02 G 0.01 HN Overlap>> 1.D58 1.D58 C Shift Assignments>> C :: 178.508(D) CA :: 56.212(D) CB :: 42.107(D) CG :: 26.459(D) CD1 :: 22.585(D) CD2 :: 24.790(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 :: 7.733(D) HA :: 4.078(D) HB2 :: 1.636(D) HB3 :: 1.387(D) HG :: 1.464(D) HD11 :: 0.499(D) HD12 :: 0.499(D) HD13 :: 0.499(D) HD21 :: 0.045(D) HD22 :: 0.045(D) HD23 :: 0.045(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 :: 118.382(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.65 K 0.1 I 0.09 M 0.08 Q 0.06 C Shift Assignments>> C :: 176.827(D) CA :: 57.214(D) CB :: 29.864(D) CG :: 36.522(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 :: 7.845(D) HA :: 4.214(D) HB2 :: 2.111(D) HB3 :: 2.030(D) HG2 :: 2.437(D) HG3 :: 2.300(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 :: 118.644(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.4 K 0.34 E 0.12 M 0.08 R 0.03 HN Overlap>> 1.A74 1.A74 C Shift Assignments>> C :: 175.773(D) CA :: 56.213(D) CB :: 29.466(D) CG :: 33.972(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 :: 7.875(D) HA :: 4.328(D) HB2 :: 2.195(D) HB3 :: 2.058(D) HG2 :: 2.440(D) HG3 :: 2.440(D) HE21 :: 7.567(D) HE22 :: 6.855(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 :: 119.465(D) NE2 :: 112.437(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 179.057(D) CA :: 46.444(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.924(D) HA2 :: 3.761(D) HA3 :: 3.761(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.487(D) Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 6 #Clerical: 80 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 87 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 327 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 551 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 89 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 HA2 = 3.998(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3968e-01 1.G1 HA3 = 3.998(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9111e-01 1.P2 C = 177.505(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.1707e-01 1.P2 CA = 63.579(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.6988e-01 1.P2 CB = 32.174(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.8364e-01 1.P2 CG = 27.166(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.9707e-01 1.P2 CD = 49.676(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.1537e-01 1.P2 HA = 4.460(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.5573e-01 1.P2 HB2 = 2.307(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.1662e-01 1.P2 HB3 = 1.984(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.6455e-01 1.P2 HG2 = 2.029(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4946e-01 1.P2 HG3 = 2.029(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9586e-01 1.P2 HD2 = 3.574(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.2810e-01 1.P2 HD3 = 3.599(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.7750e-01 1.G3 C = 174.174(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.7154e-01 1.G3 CA = 45.418(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5953e-01 1.G3 H = 8.637(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3671e-01 1.G3 HA2 = 3.950(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5689e-01 1.G3 HA3 = 3.950(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9251e-01 1.G3 N = 109.906(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.5137e-01 1.S4 C = 174.041(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3640e-01 1.S4 CA = 58.462(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.0081e-01 1.S4 CB = 63.851(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.7251e-01 1.S4 H = 8.058(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.0672e-01 1.S4 HA = 4.394(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.2977e-01 1.S4 HB2 = 3.765(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.4552e-01 1.S4 HB3 = 3.765(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.5290e-01 1.S4 N = 115.369(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9578e-01 1.Y5 C = 174.977(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.3167e-01 1.Y5 CA = 57.703(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.6492e-01 1.Y5 CB = 38.773(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.0008e-01 1.Y5 CD1 = 133.307(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.4625e-01 1.Y5 CE1 = 118.155(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.5003e-01 1.Y5 H = 8.208(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.7806e-01 1.Y5 HA = 4.566(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.0901e-01 1.Y5 HB2 = 3.028(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.4979e-01 1.Y5 HB3 = 2.924(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.2947e-01 1.Y5 HD1 = 7.092(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.8920e-01 1.Y5 HD2 = 7.092(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.8920e-01 1.Y5 HE1 = 6.792(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.8916e-01 1.Y5 HE2 = 6.792(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.2145e-01 1.Y5 N = 121.995(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.2545e-01 1.A6 C = 174.903(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.8288e-01 1.A6 CA = 50.505(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.8325e-01 1.A6 CB = 18.503(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.8174e-01 1.A6 H = 8.045(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.9615e-01 1.A6 HA = 4.535(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.3197e-01 1.A6 HB1 = 1.286(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0556e-01 1.A6 HB2 = 1.286(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0556e-01 1.A6 HB3 = 1.286(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0556e-01 1.A6 N = 127.237(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.5767e-01 1.P7 C = 178.023(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.9920e-01 1.P7 CA = 63.098(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.7869e-01 1.P7 CB = 32.052(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.6408e-01 1.P7 CG = 27.594(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.9728e-01 1.P7 CD = 50.357(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.7019e-01 1.P7 HA = 4.364(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.1313e-01 1.P7 HB2 = 2.300(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2963e-01 1.P7 HB3 = 1.892(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.6418e-01 1.P7 HG2 = 1.969(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.9989e-01 1.P7 HG3 = 1.930(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.2757e-01 1.P7 HD2 = 3.492(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.5168e-01 1.P7 HD3 = 3.618(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.8363e-01 1.L8 C = 177.643(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4155e-01 1.L8 CA = 56.712(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.0818e-01 1.L8 CB = 42.350(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8303e-01 1.L8 CG = 27.214(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.9318e-01 1.L8 CD1 = 24.264(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7427e-01 1.L8 CD2 = 25.084(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.4303e-01 1.L8 H = 8.595(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7443e-01 1.L8 HA = 4.195(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.9027e-01 1.L8 HB2 = 1.685(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.2541e-01 1.L8 HB3 = 1.529(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.8006e-01 1.L8 HG = 1.586(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.1786e-01 1.L8 HD11 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L8 HD12 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L8 HD13 = 0.689(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2754e-01 1.L8 HD21 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L8 HD22 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L8 HD23 = 0.660(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.0926e-01 1.L8 N = 123.046(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.6105e-01 1.D9 C = 177.269(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.1949e-01 1.D9 CA = 53.844(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.7686e-01 1.D9 CB = 40.367(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5150e-01 1.D9 H = 8.389(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9166e-01 1.D9 HA = 4.746(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.2590e-01 1.D9 HB2 = 2.990(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.9906e-01 1.D9 HB3 = 2.748(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.5330e-01 1.D9 N = 117.407(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.0082e-01 1.T10 C = 176.209(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.4298e-01 1.T10 CA = 66.515(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.7257e-02 1.T10 CB = 68.863(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.9479e-01 1.T10 CG2 = 21.691(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.9892e-01 1.T10 H = 7.880(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.6148e-01 1.T10 HA = 3.932(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.7133e-01 1.T10 HB = 4.071(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.6418e-01 1.T10 HG21 = 1.226(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0847e-01 1.T10 HG22 = 1.226(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0847e-01 1.T10 HG23 = 1.226(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0847e-01 1.T10 N = 116.010(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.0115e-01 1.E11 C = 177.520(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.3888e-01 1.E11 CA = 59.987(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.0193e-01 1.E11 CB = 27.996(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.4163e-01 1.E11 CG = 36.358(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.3491e-01 1.E11 H = 8.598(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.4966e-01 1.E11 HA = 4.163(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.3195e-01 1.E11 HB2 = 1.902(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.7418e-01 1.E11 HB3 = 1.902(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.0201e-01 1.E11 HG2 = 2.304(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.7138e-01 1.E11 HG3 = 2.304(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.0610e-01 1.E11 N = 119.387(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1237e-01 1.L12 C = 177.711(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.1575e-01 1.L12 CA = 57.925(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7918e-01 1.L12 CB = 42.090(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0684e-01 1.L12 CG = 27.158(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.3112e-01 1.L12 CD1 = 28.396(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.0780e-02 1.L12 CD2 = 22.889(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.9464e-01 1.L12 H = 7.563(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.0482e-01 1.L12 HA = 3.966(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5134e-01 1.L12 HB2 = 2.152(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.1091e-01 1.L12 HB3 = 1.467(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.8296e-01 1.L12 HG = 1.579(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.3438e-01 1.L12 HD11 = 0.879(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L12 HD12 = 0.879(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L12 HD13 = 0.879(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.4500e-01 1.L12 HD21 = 0.860(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5395e-01 1.L12 HD22 = 0.860(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5395e-01 1.L12 HD23 = 0.860(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5395e-01 1.L12 N = 120.406(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.0928e-01 1.S13 C = 177.266(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.2396e-01 1.S13 CA = 61.462(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.8529e-01 1.S13 CB = 62.717(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.6432e-01 1.S13 H = 8.465(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.5386e-01 1.S13 HA = 4.381(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.0452e-01 1.S13 HB2 = 3.838(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.6658e-01 1.S13 HB3 = 3.897(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.6181e-01 1.S13 N = 114.509(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.1488e-01 1.E14 C = 179.282(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.1612e-01 1.E14 CA = 59.246(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.5677e-01 1.E14 CB = 29.537(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8332e-01 1.E14 CG = 36.330(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.5333e-01 1.E14 H = 7.660(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5613e-01 1.E14 HA = 3.996(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.3558e-01 1.E14 HB2 = 2.148(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.4218e-01 1.E14 HB3 = 2.072(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.2145e-01 1.E14 HG2 = 2.054(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.0368e-01 1.E14 HG3 = 2.376(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.6683e-01 1.E14 N = 121.291(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5837e-01 1.I15 C = 178.803(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2404e-01 1.I15 CA = 62.458(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.5169e-01 1.I15 CB = 36.362(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.6153e-01 1.I15 CG1 = 29.794(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.1480e-01 1.I15 CG2 = 19.939(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.6507e-02 1.I15 CD1 = 10.808(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.1640e-01 1.I15 H = 7.726(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.1524e-01 1.I15 HA = 3.862(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.7013e-01 1.I15 HB = 2.198(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.4948e-01 1.I15 HG12 = 1.771(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.1963e-01 1.I15 HG13 = 1.288(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.1109e-01 1.I15 HG21 = 1.010(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7406e-01 1.I15 HG22 = 1.010(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7406e-01 1.I15 HG23 = 1.010(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.7406e-01 1.I15 HD11 = 0.742(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.3071e-01 1.I15 HD12 = 0.742(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.3071e-01 1.I15 HD13 = 0.742(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.3071e-01 1.I15 N = 119.944(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2318e-01 1.E16 C = 177.901(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.9700e-01 1.E16 CA = 58.961(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.3236e-01 1.E16 CB = 30.010(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0000e+00 1.E16 CG = 37.794(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.5703e-01 1.E16 H = 8.716(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.1296e-01 1.E16 HA = 3.775(D), Expected = 4.25, Std = 0.4100, ChiSquare = 2.4665e-01 1.E16 HB2 = 1.905(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.8395e-01 1.E16 HB3 = 2.254(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.5104e-01 1.E16 HG2 = 2.464(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.5559e-01 1.E16 HG3 = 2.211(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.5929e-01 1.E16 N = 119.942(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.3430e-01 1.G17 C = 174.474(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.4800e-01 1.G17 CA = 45.049(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.2227e-01 1.G17 H = 7.426(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.6430e-01 1.G17 HA2 = 4.260(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.3317e-01 1.G17 HA3 = 3.772(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.2938e-01 1.G17 N = 103.360(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.0300e-01 1.L18 C = 177.259(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.9193e-01 1.L18 CA = 55.319(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.8762e-01 1.L18 CB = 42.662(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5148e-01 1.L18 CG = 25.973(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.6317e-01 1.L18 CD1 = 22.475(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.5796e-01 1.L18 CD2 = 26.767(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.0999e-01 1.L18 H = 7.394(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.9839e-01 1.L18 HA = 4.448(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8536e-01 1.L18 HB2 = 1.418(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.7227e-01 1.L18 HB3 = 1.994(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.8795e-01 1.L18 HG = 2.226(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.0030e-02 1.L18 HD11 = 0.845(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3439e-01 1.L18 HD12 = 0.845(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3439e-01 1.L18 HD13 = 0.845(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.3439e-01 1.L18 HD21 = 0.872(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2438e-01 1.L18 HD22 = 0.872(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2438e-01 1.L18 HD23 = 0.872(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2438e-01 1.L18 N = 121.142(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5393e-01 1.Q19 C = 177.370(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.8672e-01 1.Q19 CA = 54.222(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.7256e-01 1.Q19 CB = 30.214(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.7368e-01 1.Q19 CG = 34.300(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.2662e-01 1.Q19 H = 9.181(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.0335e-01 1.Q19 HA = 4.588(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.6985e-01 1.Q19 HB2 = 2.468(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.4524e-02 1.Q19 HB3 = 2.073(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.4987e-01 1.Q19 HG2 = 2.541(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.1306e-01 1.Q19 HG3 = 2.480(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.1236e-01 1.Q19 HE21 = 7.539(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.0641e-01 1.Q19 HE22 = 6.899(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.8332e-01 1.Q19 N = 121.433(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.6821e-01 1.Q19 NE2 = 113.730(D), Expected = 111.87, Std = 1.7200, ChiSquare = 2.7952e-01 1.D20 C = 178.332(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.6959e-01 1.D20 CA = 58.937(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.6428e-02 1.D20 CB = 40.508(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.1838e-01 1.D20 H = 8.861(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.4211e-01 1.D20 HA = 4.448(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.5722e-01 1.D20 HB2 = 2.723(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.9079e-01 1.D20 HB3 = 2.723(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.2198e-01 1.D20 N = 122.285(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.7188e-01 1.D21 C = 178.971(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.4179e-01 1.D21 CA = 57.375(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.8595e-01 1.D21 CB = 39.789(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.0066e-01 1.D21 H = 8.857(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.4563e-01 1.D21 HA = 4.256(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.9660e-01 1.D21 HB2 = 2.518(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.3720e-01 1.D21 HB3 = 2.606(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.4707e-01 1.D21 N = 117.147(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.6414e-01 1.D22 C = 179.039(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3155e-01 1.D22 CA = 56.824(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.9315e-01 1.D22 CB = 42.326(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.7208e-01 1.D22 H = 7.385(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.1075e-01 1.D22 HA = 4.470(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0766e-01 1.D22 HB2 = 2.891(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.1074e-01 1.D22 HB3 = 2.747(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.5602e-01 1.D22 N = 119.462(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.5826e-01 1.L23 C = 178.054(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.9101e-01 1.L23 CA = 57.777(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1122e-01 1.L23 CB = 42.320(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9576e-01 1.L23 CG = 26.786(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.9565e-01 1.L23 CD1 = 24.805(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.5737e-01 1.L23 CD2 = 26.162(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.1411e-01 1.L23 H = 8.148(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.9961e-01 1.L23 HA = 3.978(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.6682e-01 1.L23 HB2 = 1.991(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.6246e-01 1.L23 HB3 = 1.467(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.8296e-01 1.L23 HG = 1.667(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.3425e-01 1.L23 HD11 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L23 HD12 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L23 HD13 = 0.817(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L23 HD21 = 0.914(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2577e-01 1.L23 HD22 = 0.914(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2577e-01 1.L23 HD23 = 0.914(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2577e-01 1.L23 N = 121.195(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6461e-01 1.A24 C = 180.228(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.4278e-01 1.A24 CA = 55.461(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4111e-01 1.A24 CB = 17.285(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.4587e-01 1.A24 H = 8.243(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4287e-01 1.A24 HA = 3.498(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.3306e-02 1.A24 HB1 = 0.871(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5430e-02 1.A24 HB2 = 0.871(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5430e-02 1.A24 HB3 = 0.871(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5430e-02 1.A24 N = 122.032(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3505e-01 1.A25 C = 179.567(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.9103e-01 1.A25 CA = 54.481(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9823e-01 1.A25 CB = 18.118(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.2595e-01 1.A25 H = 7.306(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.3622e-01 1.A25 HA = 4.083(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.8748e-01 1.A25 HB1 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A25 HB2 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A25 HB3 = 1.466(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.5549e-01 1.A25 N = 119.329(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.7047e-01 1.L26 C = 178.328(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.9919e-01 1.L26 CA = 57.190(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.6107e-01 1.L26 CB = 43.600(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.9261e-01 1.L26 CG = 26.928(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.9297e-01 1.L26 CD1 = 24.264(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7427e-01 1.L26 CD2 = 25.075(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.4655e-01 1.L26 H = 7.448(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.2895e-01 1.L26 HA = 4.147(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1281e-01 1.L26 HB2 = 1.801(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.7428e-01 1.L26 HB3 = 1.539(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.5791e-01 1.L26 HG = 1.674(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.1921e-01 1.L26 HD11 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L26 HD12 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L26 HD13 = 0.873(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.6045e-01 1.L26 HD21 = 0.877(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1223e-01 1.L26 HD22 = 0.877(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1223e-01 1.L26 HD23 = 0.877(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.1223e-01 1.L26 N = 117.944(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.1533e-01 1.L27 C = 177.814(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.7729e-01 1.L27 CA = 55.121(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.1477e-01 1.L27 CB = 43.038(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.9858e-01 1.L27 CG = 27.236(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.7847e-01 1.L27 CD1 = 23.186(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.3466e-01 1.L27 CD2 = 26.407(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.6560e-01 1.L27 H = 8.084(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.2228e-01 1.L27 HA = 4.236(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.5815e-01 1.L27 HB2 = 1.763(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.5271e-01 1.L27 HB3 = 1.393(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.2425e-01 1.L27 HG = 1.828(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.3523e-01 1.L27 HD11 = 0.783(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0618e-01 1.L27 HD12 = 0.783(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0618e-01 1.L27 HD13 = 0.783(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.0618e-01 1.L27 HD21 = 1.041(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8353e-01 1.L27 HD22 = 1.041(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8353e-01 1.L27 HD23 = 1.041(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.8353e-01 1.L27 N = 115.234(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.9324e-02 1.G28 C = 176.260(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.0363e-01 1.G28 CA = 46.476(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.0074e-01 1.G28 H = 7.716(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.4486e-01 1.G28 HA2 = 3.749(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.5031e-01 1.G28 HA3 = 3.749(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.8319e-01 1.G28 N = 107.668(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.0494e-01 1.K29 C = 176.910(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.9261e-01 1.K29 CA = 57.891(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.6885e-01 1.K29 CB = 32.226(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5135e-01 1.K29 CG = 24.282(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.9054e-01 1.K29 CD = 29.400(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.8371e-01 1.K29 CE = 42.101(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.9693e-01 1.K29 H = 8.808(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.0301e-01 1.K29 HA = 4.204(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.8076e-01 1.K29 HB2 = 1.895(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.4552e-01 1.K29 HB3 = 1.809(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.9829e-01 1.K29 HG2 = 1.484(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.6105e-01 1.K29 HG3 = 1.353(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.9145e-01 1.K29 HD2 = 1.666(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.9907e-01 1.K29 HD3 = 1.666(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.6418e-01 1.K29 HE2 = 2.995(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.9304e-01 1.K29 HE3 = 2.995(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7084e-01 1.K29 N = 124.948(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.0116e-01 1.E30 C = 176.135(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.0623e-01 1.E30 CA = 55.484(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7969e-01 1.E30 CB = 28.617(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.1801e-01 1.E30 CG = 35.382(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.4069e-01 1.E30 H = 8.079(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7053e-01 1.E30 HA = 4.480(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.7481e-01 1.E30 HB2 = 2.106(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.8216e-01 1.E30 HB3 = 1.757(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1104e-01 1.E30 HG2 = 2.197(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.2813e-01 1.E30 HG3 = 2.197(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.0963e-01 1.E30 N = 117.198(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.1842e-01 1.F31 C = 175.020(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.4069e-01 1.F31 CA = 58.782(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.8474e-01 1.F31 CB = 39.831(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.3936e-01 1.F31 CD1 = 131.388(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.7075e-01 1.F31 CE1 = 131.794(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.0437e-01 1.F31 CZ = 129.810(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.7479e-01 1.F31 H = 7.482(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.2268e-01 1.F31 HA = 4.135(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.8516e-01 1.F31 HB2 = 3.000(D), Expected = 3.00, Std = 0.3700, ChiSquare = 1.0000e+00 1.F31 HB3 = 2.978(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.0448e-01 1.F31 HD1 = 6.951(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.2513e-01 1.F31 HD2 = 6.951(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.2513e-01 1.F31 HE1 = 7.204(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.8916e-01 1.F31 HE2 = 7.204(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.9839e-01 1.F31 HZ = 7.188(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.5443e-01 1.F31 N = 119.069(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.4111e-01 1.I32 C = 175.607(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.9929e-01 1.I32 CA = 61.330(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.1679e-01 1.I32 CB = 38.222(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.3993e-01 1.I32 CG1 = 27.449(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.7654e-01 1.I32 CG2 = 17.463(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.6071e-01 1.I32 CD1 = 13.578(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.2938e-01 1.I32 H = 8.677(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.5934e-01 1.I32 HA = 3.887(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.0083e-01 1.I32 HB = 1.645(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.4156e-01 1.I32 HG12 = 1.617(D), Expected = 1.28, Std = 0.4000, ChiSquare = 3.9951e-01 1.I32 HG13 = 1.039(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.1265e-01 1.I32 HG21 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I32 HG22 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I32 HG23 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I32 HD11 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I32 HD12 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I32 HD13 = 0.803(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7146e-01 1.I32 N = 128.993(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.8400e-02 1.R33 C = 176.192(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.1448e-01 1.R33 CA = 55.633(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.2257e-01 1.R33 CB = 31.168(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.9815e-01 1.R33 CG = 27.467(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.3042e-01 1.R33 CD = 43.465(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.2890e-01 1.R33 H = 8.305(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.1514e-01 1.R33 HA = 4.206(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.3808e-01 1.R33 HB2 = 1.706(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.5572e-01 1.R33 HB3 = 1.805(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.7232e-01 1.R33 HG2 = 1.635(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.0976e-01 1.R33 HG3 = 1.635(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.4322e-01 1.R33 HD2 = 3.212(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.0147e-01 1.R33 HD3 = 3.212(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.6664e-01 1.R33 HE = 7.322(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.0147e-01 1.R33 N = 126.677(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.1026e-01 1.R33 NE = 84.653(D), Expected = 84.63, Std = 1.6800, ChiSquare = 9.8908e-01 1.E34 C = 177.265(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.3948e-01 1.E34 CA = 57.175(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.4469e-01 1.E34 CB = 30.075(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.6985e-01 1.E34 CG = 36.233(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.1768e-01 1.E34 H = 8.621(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.2186e-01 1.E34 HA = 4.245(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.9027e-01 1.E34 HB2 = 2.033(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.5064e-01 1.E34 HB3 = 1.958(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.8935e-01 1.E34 HG2 = 2.248(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.1656e-01 1.E34 HG3 = 2.248(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.9275e-01 1.E34 N = 123.820(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.6537e-01 1.G35 C = 174.960(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.6206e-01 1.G35 CA = 45.525(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.9609e-01 1.G35 H = 8.620(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.5549e-01 1.G35 HA2 = 3.999(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3753e-01 1.G35 HA3 = 3.999(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.8903e-01 1.G35 N = 111.154(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0138e-01 1.G37 H = 8.357(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.6687e-01 1.G37 HA2 = 3.993(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5043e-01 1.G37 HA3 = 3.993(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.0154e-01 1.G37 N = 108.819(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2595e-01 1.S38 H = 8.401(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.3751e-01 1.S38 HA = 4.516(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.2829e-01 1.S38 N = 115.689(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.6666e-01 1.G39 H = 8.562(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.2115e-01 1.G39 HA2 = 4.004(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2678e-01 1.G39 HA3 = 4.004(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7865e-01 1.G39 N = 110.982(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.3460e-01 1.G40 H = 8.299(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.6196e-01 1.G40 HA2 = 3.983(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.7197e-01 1.G40 HA3 = 3.983(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2250e-01 1.G40 N = 108.621(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8635e-01 1.S46 C = 174.789(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.2173e-01 1.S46 CA = 58.513(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2034e-01 1.S46 CB = 63.883(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.5528e-01 1.S46 H = 8.308(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6215e-01 1.S46 HA = 4.427(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.9459e-01 1.S46 HB2 = 3.764(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.4265e-01 1.S46 HB3 = 3.764(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.5009e-01 1.S46 N = 115.657(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.5952e-01 1.M47 C = 175.934(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.0630e-01 1.M47 CA = 55.690(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.5061e-01 1.M47 CB = 32.670(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.8640e-01 1.M47 CG = 32.052(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.7298e-01 1.M47 CE = 16.952(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.4047e-01 1.M47 H = 8.449(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.5276e-01 1.M47 HA = 4.478(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.8734e-01 1.M47 HB2 = 1.995(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.1801e-01 1.M47 HB3 = 2.094(D), Expected = 1.99, Std = 0.3400, ChiSquare = 7.5969e-01 1.M47 HG2 = 2.585(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.3733e-01 1.M47 HG3 = 2.510(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.5216e-01 1.M47 HE1 = 2.081(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7798e-01 1.M47 HE2 = 2.081(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7798e-01 1.M47 HE3 = 2.081(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7798e-01 1.M47 N = 121.766(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.3874e-01 1.N48 C = 174.645(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.2697e-01 1.N48 CA = 53.212(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.6150e-01 1.N48 CB = 38.904(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9924e-01 1.N48 H = 8.378(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5190e-01 1.N48 HA = 4.675(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8892e-01 1.N48 HB2 = 2.691(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.0107e-01 1.N48 HB3 = 2.770(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.5167e-01 1.N48 HD21 = 7.591(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.1561e-01 1.N48 HD22 = 6.925(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.6082e-01 1.N48 N = 119.711(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.4634e-01 1.N48 ND2 = 113.021(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.0328e-01 1.K49 C = 174.429(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.6894e-01 1.K49 CA = 54.276(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.2419e-01 1.K49 CB = 32.605(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1722e-01 1.K49 CG = 24.563(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.7229e-01 1.K49 CD = 29.228(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.0402e-01 1.K49 CE = 42.203(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.0268e-01 1.K49 H = 8.241(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.3226e-01 1.K49 HA = 4.604(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.4780e-01 1.K49 HB2 = 1.812(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.9815e-01 1.K49 HB3 = 1.712(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.1740e-01 1.K49 HG2 = 1.444(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.7594e-01 1.K49 HG3 = 1.444(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.3709e-01 1.K49 HD2 = 1.685(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.3317e-01 1.K49 HD3 = 1.685(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9923e-01 1.K49 HE2 = 2.995(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.9304e-01 1.K49 HE3 = 2.995(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7084e-01 1.K49 N = 122.854(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.3228e-01 1.P50 C = 177.207(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.6216e-01 1.P50 CA = 63.274(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.7061e-01 1.P50 CB = 32.263(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.2634e-01 1.P50 CG = 27.429(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.1218e-01 1.P50 CD = 50.699(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.0185e-01 1.P50 HA = 4.527(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.0035e-01 1.P50 HB2 = 1.939(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.8705e-01 1.P50 HB3 = 2.322(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.7108e-01 1.P50 HG2 = 2.017(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.7898e-01 1.P50 HG3 = 2.017(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.2293e-01 1.P50 HD2 = 3.803(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.6201e-01 1.P50 HD3 = 3.646(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.2645e-01 1.T51 C = 174.869(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.5171e-01 1.T51 CA = 61.833(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.8122e-01 1.T51 CB = 70.289(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.3164e-01 1.T51 CG2 = 21.677(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.0891e-01 1.T51 H = 8.391(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0758e-01 1.T51 HA = 4.393(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.8899e-01 1.T51 HB = 4.282(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.3431e-01 1.T51 HG21 = 1.238(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7004e-01 1.T51 HG22 = 1.238(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7004e-01 1.T51 HG23 = 1.238(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7004e-01 1.T51 N = 114.254(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.0609e-01 1.S52 C = 174.891(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7481e-01 1.S52 CA = 58.500(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1536e-01 1.S52 CB = 64.028(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.7757e-01 1.S52 H = 8.416(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.1770e-01 1.S52 HA = 4.526(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.0845e-01 1.S52 HB2 = 3.880(D), Expected = 3.88, Std = 0.2500, ChiSquare = 1.0000e+00 1.S52 HB3 = 3.880(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.1153e-01 1.S52 N = 117.776(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.7084e-01 1.S53 C = 174.434(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.1389e-01 1.S53 CA = 58.898(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3147e-01 1.S53 CB = 63.845(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.7574e-01 1.S53 H = 8.530(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.7176e-01 1.S53 HA = 4.521(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.1836e-01 1.S53 HB2 = 3.892(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.6172e-01 1.S53 HB3 = 3.892(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.7638e-01 1.S53 N = 117.867(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5210e-01 1.D54 C = 176.919(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.6679e-01 1.D54 CA = 54.545(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4306e-01 1.D54 CB = 41.297(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9686e-01 1.D54 H = 8.320(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8624e-01 1.D54 HA = 4.710(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0766e-01 1.D54 HB2 = 2.683(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.8684e-01 1.D54 HB3 = 2.621(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.8922e-01 1.D54 N = 121.713(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8302e-01 1.G55 C = 174.988(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.5206e-01 1.G55 CA = 46.535(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.7652e-01 1.G55 H = 8.411(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.0083e-01 1.G55 HA2 = 4.019(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.9464e-01 1.G55 HA3 = 4.019(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.4774e-01 1.G55 N = 109.535(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7217e-01 1.W56 C = 177.651(D), Expected = 176.12, Std = 2.0100, ChiSquare = 4.4624e-01 1.W56 CA = 58.400(D), Expected = 57.66, Std = 2.5800, ChiSquare = 7.7425e-01 1.W56 CB = 28.953(D), Expected = 30.01, Std = 2.0100, ChiSquare = 5.9898e-01 1.W56 CD1 = 127.507(D), Expected = 126.51, Std = 1.8300, ChiSquare = 5.8588e-01 1.W56 CE3 = 121.001(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.4973e-01 1.W56 CZ2 = 114.218(D), Expected = 114.26, Std = 1.1200, ChiSquare = 9.7009e-01 1.W56 CZ3 = 120.844(D), Expected = 121.35, Std = 1.5300, ChiSquare = 7.4086e-01 1.W56 CH2 = 123.171(D), Expected = 123.86, Std = 1.4200, ChiSquare = 6.2753e-01 1.W56 H = 8.042(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.5358e-01 1.W56 HA = 4.551(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.0770e-01 1.W56 HB2 = 3.498(D), Expected = 3.19, Std = 0.3500, ChiSquare = 3.7886e-01 1.W56 HB3 = 3.170(D), Expected = 3.12, Std = 0.3600, ChiSquare = 8.8954e-01 1.W56 HD1 = 7.428(D), Expected = 7.14, Std = 0.3600, ChiSquare = 4.2371e-01 1.W56 HE1 = 10.360(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.7139e-01 1.W56 HE3 = 7.173(D), Expected = 7.31, Std = 0.4100, ChiSquare = 7.3827e-01 1.W56 HZ2 = 7.137(D), Expected = 7.28, Std = 0.3300, ChiSquare = 6.6477e-01 1.W56 HZ3 = 6.140(D), Expected = 6.86, Std = 0.4000, ChiSquare = 7.1861e-02 1.W56 HH2 = 6.752(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.5881e-01 1.W56 N = 119.982(D), Expected = 121.68, Std = 4.1800, ChiSquare = 6.8458e-01 1.W56 NE1 = 130.161(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.9020e-01 1.K57 C = 177.411(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.9987e-01 1.K57 CA = 60.413(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.1547e-01 1.K57 CB = 31.916(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2342e-01 1.K57 CG = 24.343(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2834e-01 1.K57 CD = 29.494(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.2099e-01 1.K57 CE = 42.096(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.0164e-01 1.K57 H = 7.256(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.1955e-01 1.K57 HA = 3.049(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.5202e-03 1.K57 HB2 = 1.255(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.5729e-02 1.K57 HB3 = 1.151(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.9148e-02 1.K57 HG2 = 0.399(S), Expected = 1.37, Std = 0.2600, ChiSquare = 1.8800e-04 1.K57 HG3 = 0.296(S), Expected = 1.35, Std = 0.2800, ChiSquare = 1.6703e-04 1.K57 HD2 = 1.403(D), Expected = 1.61, Std = 0.2200, ChiSquare = 3.4675e-01 1.K57 HD3 = 1.403(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.7054e-01 1.K57 HE2 = 2.750(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.7093e-01 1.K57 HE3 = 2.750(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.2371e-01 1.K57 N = 122.806(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4137e-01 1.D58 C = 179.105(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.2217e-01 1.D58 CA = 57.813(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.2394e-01 1.D58 CB = 40.260(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.0193e-01 1.D58 H = 7.752(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.3602e-01 1.D58 HA = 4.290(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.4850e-01 1.D58 HB2 = 2.668(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.4148e-01 1.D58 HB3 = 2.668(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.7721e-01 1.D58 N = 118.461(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.7065e-01 1.D59 C = 177.919(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.8539e-01 1.D59 CA = 57.335(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.9259e-01 1.D59 CB = 41.561(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.7421e-01 1.D59 H = 8.083(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.9552e-01 1.D59 HA = 4.394(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.4021e-01 1.D59 HB2 = 2.790(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8775e-01 1.D59 HB3 = 2.720(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.3032e-01 1.D59 N = 120.360(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.4011e-01 1.Y60 C = 178.407(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.3077e-01 1.Y60 CA = 62.870(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.8966e-02 1.Y60 CB = 40.319(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.4372e-01 1.Y60 CD1 = 132.985(D), Expected = 132.77, Std = 1.1700, ChiSquare = 8.5420e-01 1.Y60 CE1 = 117.703(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.4872e-01 1.Y60 H = 8.182(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.5006e-01 1.Y60 HA = 3.964(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.3433e-01 1.Y60 HB2 = 2.961(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.9037e-01 1.Y60 HB3 = 3.304(D), Expected = 2.84, Std = 0.3900, ChiSquare = 2.3415e-01 1.Y60 HD1 = 7.050(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.8916e-01 1.Y60 HD2 = 7.050(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.8916e-01 1.Y60 HE1 = 6.694(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.7919e-01 1.Y60 HE2 = 6.694(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.4454e-01 1.Y60 N = 122.423(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.5048e-01 1.L61 C = 178.861(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.4468e-01 1.L61 CA = 58.141(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3658e-01 1.L61 CB = 42.296(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9406e-01 1.L61 CG = 27.573(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.7097e-01 1.L61 CD1 = 25.034(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.4345e-01 1.L61 CD2 = 25.630(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.5268e-01 1.L61 H = 8.862(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.3090e-01 1.L61 HA = 3.972(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.5904e-01 1.L61 HB2 = 1.959(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.0467e-01 1.L61 HB3 = 1.470(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.8954e-01 1.L61 HG = 1.792(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.9280e-01 1.L61 HD11 = 0.940(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L61 HD12 = 0.940(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L61 HD13 = 0.940(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9741e-01 1.L61 HD21 = 0.967(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1379e-01 1.L61 HD22 = 0.967(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1379e-01 1.L61 HD23 = 0.967(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1379e-01 1.L61 N = 117.087(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.2101e-01 1.S62 C = 177.850(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.0394e-02 1.S62 CA = 61.724(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4672e-01 1.S62 CB = 62.899(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.4267e-01 1.S62 H = 7.938(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.6214e-01 1.S62 HA = 4.108(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.5237e-01 1.S62 HB2 = 4.018(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.8095e-01 1.S62 HB3 = 4.018(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.3380e-01 1.S62 N = 114.102(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3608e-01 1.R63 C = 180.478(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.5076e-02 1.R63 CA = 59.174(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.9802e-01 1.R63 CB = 31.622(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1438e-01 1.R63 CG = 26.953(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.3042e-01 1.R63 CD = 44.273(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.0595e-01 1.R63 H = 7.570(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.7205e-01 1.R63 HA = 3.997(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.1009e-01 1.R63 HB2 = 1.920(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.3017e-01 1.R63 HB3 = 1.808(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.6389e-01 1.R63 HG2 = 1.647(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.7550e-01 1.R63 HG3 = 1.857(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.7435e-01 1.R63 HD2 = 3.233(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.3776e-01 1.R63 HD3 = 2.946(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.5364e-01 1.R63 HE = 7.344(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.2917e-01 1.R63 N = 120.783(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.9631e-01 1.R63 NE = 85.030(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.1181e-01 1.L64 C = 179.130(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7978e-01 1.L64 CA = 57.946(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7482e-01 1.L64 CB = 42.178(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4402e-01 1.L64 CG = 25.782(D), Expected = 26.78, Std = 1.1000, ChiSquare = 3.6426e-01 1.L64 CD1 = 24.050(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.7347e-01 1.L64 CD2 = 27.428(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.6916e-02 1.L64 H = 8.676(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.9262e-01 1.L64 HA = 3.805(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.7319e-01 1.L64 HB2 = 2.145(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.1560e-01 1.L64 HB3 = 1.201(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.7556e-01 1.L64 HG = 1.820(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.4753e-01 1.L64 HD11 = 0.575(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L64 HD12 = 0.575(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L64 HD13 = 0.575(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3197e-01 1.L64 HD21 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.L64 HD22 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.L64 HD23 = 0.925(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0132e-01 1.L64 N = 120.900(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0556e-01 1.S65 C = 175.924(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.4837e-01 1.S65 CA = 61.166(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.3735e-01 1.S65 CB = 63.528(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5418e-01 1.S65 H = 8.025(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6559e-01 1.S65 HA = 4.358(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.6037e-01 1.S65 HB2 = 4.083(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.1679e-01 1.S65 HB3 = 3.979(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.3281e-01 1.S65 N = 110.678(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.1150e-01 1.R66 C = 176.662(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.0121e-01 1.R66 CA = 55.991(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3594e-01 1.R66 CB = 30.881(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.2121e-01 1.R66 CG = 27.694(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.8670e-01 1.R66 CD = 43.524(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.7914e-01 1.R66 H = 7.121(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.6591e-02 1.R66 HA = 4.395(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.3638e-01 1.R66 HB2 = 1.693(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.1940e-01 1.R66 HB3 = 2.125(D), Expected = 1.76, Std = 0.2800, ChiSquare = 1.9238e-01 1.R66 HG2 = 1.835(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.2636e-01 1.R66 HG3 = 1.655(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.9170e-01 1.R66 HD2 = 3.252(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.8232e-01 1.R66 HD3 = 3.205(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.8633e-01 1.R66 HE = 7.213(D), Expected = 7.40, Std = 0.6300, ChiSquare = 7.6660e-01 1.R66 N = 119.628(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.5012e-01 1.R66 NE = 84.849(D), Expected = 84.63, Std = 1.6800, ChiSquare = 8.9628e-01 1.L67 C = 176.986(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.9839e-01 1.L67 CA = 54.230(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.1403e-01 1.L67 CB = 42.207(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5631e-01 1.L67 CG = 26.146(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.6437e-01 1.L67 CD1 = 22.579(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.7813e-01 1.L67 CD2 = 26.372(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.7198e-01 1.L67 H = 7.498(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.6010e-01 1.L67 HA = 4.488(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.2076e-01 1.L67 HB2 = 1.502(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.5075e-01 1.L67 HB3 = 2.022(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.6318e-01 1.L67 HG = 2.090(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.8820e-02 1.L67 HD11 = 0.739(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6866e-01 1.L67 HD12 = 0.739(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6866e-01 1.L67 HD13 = 0.739(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6866e-01 1.L67 HD21 = 0.734(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8900e-01 1.L67 HD22 = 0.734(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8900e-01 1.L67 HD23 = 0.734(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.8900e-01 1.L67 N = 120.173(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.6533e-01 1.S68 C = 175.379(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.5901e-01 1.S68 CA = 56.588(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.0303e-01 1.S68 CB = 65.692(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.0112e-01 1.S68 H = 9.213(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.1380e-01 1.S68 HA = 4.537(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.8669e-01 1.S68 HB2 = 4.058(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.7646e-01 1.S68 HB3 = 4.491(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.7593e-02 1.S68 N = 116.230(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.8867e-01 1.K69 C = 178.050(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.8081e-01 1.K69 CA = 61.756(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8922e-02 1.K69 CB = 31.708(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.4328e-01 1.K69 CG = 26.345(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.9788e-01 1.K69 CD = 30.063(D), Expected = 28.96, Std = 1.0800, ChiSquare = 3.0711e-01 1.K69 CE = 42.470(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.7937e-01 1.K69 H = 9.050(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.5176e-01 1.K69 HA = 3.896(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.9533e-01 1.K69 HB2 = 1.781(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.9681e-01 1.K69 HB3 = 1.826(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.5009e-01 1.K69 HG2 = 1.195(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.0090e-01 1.K69 HG3 = 1.402(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.5267e-01 1.K69 HD2 = 1.664(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.0610e-01 1.K69 HD3 = 1.713(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.0751e-01 1.K69 HE2 = 3.014(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.2079e-01 1.K69 HE3 = 3.014(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.0306e-01 1.K69 N = 121.056(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.9873e-01 1.N70 C = 177.932(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.3697e-01 1.N70 CA = 56.236(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.5156e-01 1.N70 CB = 38.753(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7026e-01 1.N70 H = 8.578(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.0560e-01 1.N70 HA = 4.512(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.6074e-01 1.N70 HB2 = 2.369(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.5486e-01 1.N70 HB3 = 2.662(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.8973e-01 1.N70 HD21 = 7.405(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.0878e-01 1.N70 HD22 = 6.761(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.3924e-01 1.N70 N = 116.482(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.4356e-01 1.N70 ND2 = 111.971(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.2684e-01 1.Q71 C = 177.934(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.0495e-01 1.Q71 CA = 59.694(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.4434e-01 1.Q71 CB = 30.780(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.8232e-01 1.Q71 CG = 36.691(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.2774e-03 1.Q71 H = 7.936(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3026e-01 1.Q71 HA = 3.755(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.4182e-01 1.Q71 HB2 = 1.763(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.5097e-01 1.Q71 HB3 = 2.630(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.9364e-02 1.Q71 HG2 = 2.195(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.4339e-01 1.Q71 HG3 = 2.481(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.1014e-01 1.Q71 HE21 = 7.593(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.3278e-01 1.Q71 HE22 = 7.318(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.9823e-01 1.Q71 N = 118.295(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.5773e-01 1.Q71 NE2 = 115.053(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.4230e-02 1.L72 C = 179.406(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2239e-01 1.L72 CA = 58.364(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9765e-01 1.L72 CB = 43.537(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.1398e-01 1.L72 CD1 = 25.038(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.4148e-01 1.L72 CD2 = 26.579(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.3684e-01 1.L72 H = 8.689(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.8009e-01 1.L72 HA = 3.917(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.9120e-01 1.L72 HB2 = 1.371(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.8209e-01 1.L72 HB3 = 2.074(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.2383e-01 1.L72 HG = 1.755(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.5783e-01 1.L72 HD11 = 0.868(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L72 HD12 = 0.868(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L72 HD13 = 0.868(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.7344e-01 1.L72 HD21 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L72 HD22 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L72 HD23 = 0.856(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6394e-01 1.L72 N = 119.869(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.0969e-01 1.M73 C = 177.108(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.5703e-01 1.M73 CA = 60.699(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.9605e-02 1.M73 CB = 34.653(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.5784e-01 1.M73 CG = 32.263(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.3833e-01 1.M73 CE = 16.483(D), Expected = 17.07, Std = 1.5800, ChiSquare = 7.1025e-01 1.M73 H = 8.653(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.1247e-01 1.M73 HA = 3.928(D), Expected = 4.41, Std = 0.4800, ChiSquare = 3.1530e-01 1.M73 HB2 = 1.805(D), Expected = 2.03, Std = 0.3400, ChiSquare = 5.0812e-01 1.M73 HB3 = 2.484(D), Expected = 1.99, Std = 0.3400, ChiSquare = 1.4624e-01 1.M73 HG2 = 2.903(D), Expected = 2.42, Std = 0.3500, ChiSquare = 1.6759e-01 1.M73 HG3 = 2.092(D), Expected = 2.39, Std = 0.3800, ChiSquare = 4.3292e-01 1.M73 HE1 = 2.122(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.1402e-01 1.M73 HE2 = 2.122(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.1402e-01 1.M73 HE3 = 2.122(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.1402e-01 1.M73 N = 118.903(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.3952e-01 1.A74 C = 179.302(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.6336e-01 1.A74 CA = 55.246(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8749e-01 1.A74 CB = 18.561(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0618e-01 1.A74 H = 7.920(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.4074e-01 1.A74 HA = 3.906(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.2108e-01 1.A74 HB1 = 1.424(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7594e-01 1.A74 HB2 = 1.424(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7594e-01 1.A74 HB3 = 1.424(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7594e-01 1.A74 N = 119.392(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.7828e-01 1.L75 C = 177.476(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.0610e-01 1.L75 CA = 57.995(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6484e-01 1.L75 CB = 42.158(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3556e-01 1.L75 CG = 27.265(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.5928e-01 1.L75 CD1 = 25.265(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.3177e-01 1.L75 CD2 = 24.826(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.4805e-01 1.L75 H = 8.606(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.6295e-01 1.L75 HA = 3.947(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.2742e-01 1.L75 HB2 = 1.572(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.1101e-01 1.L75 HB3 = 1.572(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.8515e-01 1.L75 HG = 1.463(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.8675e-01 1.L75 HD11 = 0.436(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.6211e-01 1.L75 HD12 = 0.436(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.6211e-01 1.L75 HD13 = 0.436(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.6211e-01 1.L75 HD21 = 0.641(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5892e-01 1.L75 HD22 = 0.641(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5892e-01 1.L75 HD23 = 0.641(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5892e-01 1.L75 N = 119.692(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.7828e-01 1.A76 C = 179.055(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.3699e-01 1.A76 CA = 55.945(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.5658e-01 1.A76 CB = 17.954(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.6391e-01 1.A76 H = 8.292(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.7814e-01 1.A76 HA = 3.959(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.9392e-01 1.A76 HB1 = 1.576(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8472e-01 1.A76 HB2 = 1.576(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8472e-01 1.A76 HB3 = 1.576(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8472e-01 1.A76 N = 120.747(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.8305e-01 1.L77 C = 178.455(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.5936e-01 1.L77 CA = 58.631(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5747e-01 1.L77 CB = 42.370(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7454e-01 1.L77 CG = 26.648(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.0448e-01 1.L77 CD1 = 25.553(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.0035e-01 1.L77 CD2 = 24.747(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.8181e-01 1.L77 H = 8.070(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0556e-01 1.L77 HA = 4.115(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.6271e-01 1.L77 HB2 = 1.894(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.0355e-01 1.L77 HB3 = 1.676(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.6477e-01 1.L77 HG = 1.723(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.1863e-01 1.L77 HD11 = 0.892(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1205e-01 1.L77 HD12 = 0.892(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1205e-01 1.L77 HD13 = 0.892(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.1205e-01 1.L77 HD21 = 0.889(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8350e-01 1.L77 HD22 = 0.889(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8350e-01 1.L77 HD23 = 0.889(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8350e-01 1.L77 N = 116.297(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.5375e-01 1.K78 C = 179.686(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.2776e-01 1.K78 CA = 59.259(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.9393e-01 1.K78 CB = 32.249(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.6118e-01 1.K78 CG = 24.815(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.4708e-01 1.K78 CD = 29.235(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.9901e-01 1.K78 CE = 41.871(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.8151e-01 1.K78 H = 8.177(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.8271e-01 1.K78 HA = 4.126(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.4346e-01 1.K78 HB2 = 1.981(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.2140e-01 1.K78 HB3 = 2.081(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.0660e-01 1.K78 HG2 = 1.538(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.1818e-01 1.K78 HG3 = 1.440(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.4789e-01 1.K78 HD2 = 1.695(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.9923e-01 1.K78 HD3 = 1.654(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.0610e-01 1.K78 HE2 = 2.911(D), Expected = 2.92, Std = 0.1900, ChiSquare = 9.6222e-01 1.K78 HE3 = 2.911(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.9601e-01 1.K78 N = 119.294(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4137e-01 1.L79 C = 180.030(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.2470e-01 1.L79 CA = 57.980(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6787e-01 1.L79 CB = 43.550(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.0953e-01 1.L79 CG = 27.626(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.4184e-01 1.L79 CD1 = 23.456(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.2663e-01 1.L79 CD2 = 27.060(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.6629e-02 1.L79 H = 8.706(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.6398e-01 1.L79 HA = 4.058(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.7722e-01 1.L79 HB2 = 1.262(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.0606e-01 1.L79 HB3 = 2.076(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.2248e-01 1.L79 HG = 1.813(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.5852e-01 1.L79 HD11 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L79 HD12 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L79 HD13 = 0.794(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7513e-01 1.L79 HD21 = 1.023(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1233e-01 1.L79 HD22 = 1.023(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1233e-01 1.L79 HD23 = 1.023(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.1233e-01 1.L79 N = 118.605(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.0393e-01 1.K80 C = 178.093(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.6753e-01 1.K80 CA = 57.731(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2259e-01 1.K80 CB = 30.562(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.1068e-01 1.K80 CE = 43.518(D), Expected = 41.89, Std = 0.8200, ChiSquare = 4.7104e-02 1.K80 H = 8.722(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.7526e-01 1.K80 HA = 4.059(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3155e-01 1.K80 N = 121.631(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.7752e-01 1.Q81 C = 178.508(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.5967e-01 1.Q81 CA = 59.652(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.4981e-01 1.Q81 CB = 28.478(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.9564e-01 1.Q81 CG = 34.360(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.8882e-01 1.Q81 H = 8.848(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.8714e-01 1.Q81 HA = 3.900(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.0040e-01 1.Q81 HB2 = 2.469(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.3738e-02 1.Q81 HB3 = 2.262(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.8743e-01 1.Q81 HG2 = 2.479(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.5594e-01 1.Q81 HG3 = 2.610(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.6983e-01 1.Q81 HE21 = 7.620(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.9842e-01 1.Q81 HE22 = 6.857(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.1104e-01 1.Q81 N = 118.782(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.5825e-01 1.Q81 NE2 = 111.161(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.8019e-01 1.Q82 C = 178.243(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.2155e-01 1.Q82 CA = 58.669(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.2667e-01 1.Q82 CB = 28.578(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.3667e-01 1.Q82 CG = 34.447(D), Expected = 33.76, Std = 1.1100, ChiSquare = 5.3597e-01 1.Q82 H = 7.935(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.2906e-01 1.Q82 HA = 4.097(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.9418e-01 1.Q82 HB2 = 2.153(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.8034e-01 1.Q82 HB3 = 2.217(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.8170e-01 1.Q82 HG2 = 2.436(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.6746e-01 1.Q82 HG3 = 2.617(D), Expected = 2.29, Std = 0.2900, ChiSquare = 2.5949e-01 1.Q82 HE21 = 7.213(D), Expected = 7.24, Std = 0.4500, ChiSquare = 9.5216e-01 1.Q82 HE22 = 7.329(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.8251e-01 1.Q82 N = 117.095(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.3752e-01 1.Q82 NE2 = 110.523(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.3355e-01 1.Q83 C = 178.380(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.8845e-01 1.Q83 CA = 58.345(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.0686e-01 1.Q83 CB = 29.155(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.8466e-01 1.Q83 CG = 33.926(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.8112e-01 1.Q83 H = 7.624(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.1241e-01 1.Q83 HA = 4.060(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3317e-01 1.Q83 HB2 = 2.162(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.5415e-01 1.Q83 HB3 = 2.267(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.7770e-01 1.Q83 HG2 = 2.183(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.1187e-01 1.Q83 HG3 = 2.538(D), Expected = 2.29, Std = 0.2900, ChiSquare = 3.9246e-01 1.Q83 HE21 = 7.679(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.2928e-01 1.Q83 HE22 = 7.005(D), Expected = 7.02, Std = 0.4400, ChiSquare = 9.7280e-01 1.Q83 N = 118.825(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.6736e-01 1.Q83 NE2 = 111.633(D), Expected = 111.87, Std = 1.7200, ChiSquare = 8.9041e-01 1.L84 C = 178.508(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4328e-01 1.L84 CA = 56.212(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.8106e-01 1.L84 CB = 42.107(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1401e-01 1.L84 CG = 26.459(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.7043e-01 1.L84 CD1 = 22.585(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.7935e-01 1.L84 CD2 = 24.790(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.6335e-01 1.L84 H = 7.733(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.4450e-01 1.L84 HA = 4.078(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.0663e-01 1.L84 HB2 = 1.636(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.3904e-01 1.L84 HB3 = 1.387(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.1180e-01 1.L84 HG = 1.464(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.8914e-01 1.L84 HD11 = 0.499(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7002e-01 1.L84 HD12 = 0.499(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7002e-01 1.L84 HD13 = 0.499(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7002e-01 1.L84 HD21 = 0.045(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.8173e-02 1.L84 HD22 = 0.045(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.8173e-02 1.L84 HD23 = 0.045(D), Expected = 0.73, Std = 0.2900, ChiSquare = 1.8173e-02 1.L84 N = 118.382(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.7250e-01 1.E85 C = 176.827(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.8241e-01 1.E85 CA = 57.214(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.5955e-01 1.E85 CB = 29.864(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3235e-01 1.E85 CG = 36.522(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.2918e-01 1.E85 H = 7.845(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.1106e-01 1.E85 HA = 4.214(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.3003e-01 1.E85 HB2 = 2.111(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.6477e-01 1.E85 HB3 = 2.030(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.6193e-01 1.E85 HG2 = 2.437(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.2648e-01 1.E85 HG3 = 2.300(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.2021e-01 1.E85 N = 118.644(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.6044e-01 1.Q86 C = 175.773(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.8302e-01 1.Q86 CA = 56.213(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.6751e-01 1.Q86 CB = 29.466(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.7946e-01 1.Q86 CG = 33.972(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.4853e-01 1.Q86 H = 7.875(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.5872e-01 1.Q86 HA = 4.328(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.9513e-01 1.Q86 HB2 = 2.195(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.6191e-01 1.Q86 HB3 = 2.058(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.9205e-01 1.Q86 HG2 = 2.440(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.5672e-01 1.Q86 HG3 = 2.440(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.0499e-01 1.Q86 HE21 = 7.567(D), Expected = 7.24, Std = 0.4500, ChiSquare = 4.6743e-01 1.Q86 HE22 = 6.855(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.0766e-01 1.Q86 N = 119.465(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.0602e-01 1.Q86 NE2 = 112.437(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.4166e-01 1.G87 C = 179.057(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7971e-03 1.G87 CA = 46.444(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.1426e-01 1.G87 H = 7.924(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.3222e-01 1.G87 HA2 = 3.761(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.7217e-01 1.G87 HA3 = 3.761(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.0716e-01 1.G87 N = 115.487(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.3281e-01