Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> M 0.23 K 0.17 C 0.15 Q 0.12 R 0.1 H 0.1 W 0.06 E 0.03 C Shift Assignments>> C :: 174.8894487(D) CA :: 54.77421305(D) CB :: 32.71208522(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) 1.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.7 D 0.1 C 0.09 F 0.03 Y 0.02 L 0.02 C Shift Assignments>> CA :: 51.01586997(D) CB :: 38.42282944(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 :: 8.36607739(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.5223705(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.43 V 0.35 C 0.12 I 0.05 W 0.01 C Shift Assignments>> C :: 177.7665742(D) CA :: 64.36985861(D) CB :: 31.11838916(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) 1.Y4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 I 0.28 E 0.11 Y 0.1 V 0.06 F 0.06 M 0.01 K 0.01 C Shift Assignments>> C :: 178.3951088(D) CA :: 61.02511949(D) CB :: 36.29790136(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 :: 8.049911138(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 116.3157335(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 178.2593063(D) CA :: 64.26544703(D) CB :: 36.06335758(D) CD1 :: 11.63377787(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 :: 7.764340998(D) HD11 :: 0.9131083291 HD12 :: 0.9131083291 HD13 :: 0.9131083291 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.4983772(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Y6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.32 C 0.3 Y 0.12 E 0.1 F 0.07 V 0.04 M 0.01 C Shift Assignments>> C :: 178.2000499(D) CA :: 61.05601544(D) CB :: 36.61807719(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.122853598(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 :: 119.2050399(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 L 0.38 A 0.02 HN Overlap>> 1.E14 1.E14 C Shift Assignments>> C :: 178.9840758(D) CA :: 57.40350564(D) CB :: 40.82172793(D) CD1 :: 22.09098749(D) CD2 :: 25.4287017(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 :: 7.878515538(D) HD11 :: 1.145301403(D) HD12 :: 1.145301403(D) HD13 :: 1.145301403(D) HD21 :: 1.046692155(D) HD22 :: 1.046692155(D) HD23 :: 1.046692155(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 :: 119.9803428(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.7478271(D) CA :: 47.2073337(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6897412(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.6004917(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 174.4475573(D) CA :: 47.40434051(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.799083051(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.6460077(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.62 A 0.29 I 0.04 C 0.02 C Shift Assignments>> C :: 182.297777(D) CA :: 55.39435122(D) CB :: 17.74685969(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.922518041(D) HB1 :: 1.875106604(D) HB2 :: 1.875106604(D) HB3 :: 1.875106604(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.9815406(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.4311736(D) CA :: 64.48326603(D) CB :: 37.5312397(D) CD1 :: 13.66122598(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 :: 8.633476475(D) HD11 :: 0.8554092294(D) HD12 :: 0.8554092294(D) HD13 :: 0.8554092294(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.2459488(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 C 0.44 HN Overlap>> 1.L47 1.L47 C Shift Assignments>> C :: 178.4155849(D) CA :: 58.21599713(D) CB :: 40.47557888(D) CD1 :: 23.46502902(D) CD2 :: 23.26916888(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 :: 8.425858695(D) HD11 :: 0.8290733989(D) HD12 :: 0.8290733989(D) HD13 :: 0.8290733989(D) HD21 :: 0.7939763881(D) HD22 :: 0.7939763881(D) HD23 :: 0.7939763881(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 :: 121.0774194(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.76 A 0.16 I 0.04 C 0.01 C Shift Assignments>> C :: 178.8865667(D) CA :: 55.48963045(D) CB :: 16.5423077(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.563888884(D) HB1 :: 1.636720225(D) HB2 :: 1.636720225(D) HB3 :: 1.636720225(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.7567859(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 C 0.18 I 0.13 L 0.09 Q 0.09 W 0.09 H 0.06 E 0.06 K 0.05 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 178.4428518(D) CA :: 58.49340673(D) CB :: 27.21268051(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 :: 7.907836179(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.0126541(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.84 C 0.15 HN Overlap>> 1.L20 1.L20 C Shift Assignments>> C :: 178.6917718(D) CA :: 65.32762775(D) CB :: 30.83268355(D) CG1 :: 20.62848955(D) CG2 :: 22.2601773(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.505379044(D) HG11 :: 0.7898301419(D) HG12 :: 0.7898301419(D) HG13 :: 0.7898301419(D) HG21 :: 1.076652328(D) HG22 :: 1.076652328(D) HG23 :: 1.076652328(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.7217584(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.51 C 0.48 C Shift Assignments>> C :: 177.9651857(D) CA :: 64.39568628(D) CB :: 35.94585406(D) CD1 :: 10.94023291(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 :: 8.750949451(D) HD11 :: 0.6778270449(D) HD12 :: 0.6778270449(D) HD13 :: 0.6778270449(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.2522677(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 174.1469746(D) CA :: 47.42227003(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.542026115(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.120232(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 174.8878997(D) CA :: 66.13359465(D) CB :: 67.90620658(D) CG2 :: 21.78169911(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 :: 7.563255906(D) HG21 :: 0.9629326406(D) HG22 :: 0.9629326406(D) HG23 :: 0.9629326406(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 :: 116.7523516(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 HN Overlap>> 1.A87 1.A87 C Shift Assignments>> C :: 177.0468683(D) CA :: 67.0370225(D) CB :: 67.81086878(D) CG2 :: 20.72754503(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 :: 7.510347127(D) HG21 :: 1.202829243(D) HG22 :: 1.202829243(D) HG23 :: 1.202829243(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 :: 117.3709359(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 L 0.45 A 0.01 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> C :: 178.4941796(D) CA :: 57.71523117(D) CB :: 39.91179295(D) CD1 :: 25.66402419(D) CD2 :: 22.55355899(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 :: 8.535426388(D) HD11 :: 0.7354824336(D) HD12 :: 0.7354824336(D) HD13 :: 0.7354824336(D) HD21 :: 0.7833306435(D) HD22 :: 0.7833306435(D) HD23 :: 0.7833306435(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 :: 121.6397789(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 V 0.13 K 0.12 W 0.11 R 0.1 H 0.07 M 0.07 E 0.07 Q 0.03 C Shift Assignments>> C :: 181.5683201(D) CA :: 59.38114821(D) CB :: 32.06593825(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 :: 8.049223745(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 :: 121.4475901(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 W 0.18 E 0.13 R 0.1 H 0.1 Q 0.08 I 0.06 V 0.04 K 0.03 M 0.03 C Shift Assignments>> C :: 178.198323(D) CA :: 59.5254178(D) CB :: 29.99445952(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 :: 7.583677971(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 :: 124.7759675(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.28 Y 0.26 F 0.21 C 0.19 E 0.02 HN Overlap>> 1.D84 1.D84 C Shift Assignments>> C :: 176.0658296(D) CA :: 59.80017832(D) CB :: 38.50401602(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 :: 7.501677221(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.9576602(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.5854769(D) CA :: 60.5628508(D) CB :: 63.38333139(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.986262384(D) HA :: 5.379942015 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.6861184(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.21 R 0.18 C 0.15 Q 0.06 H 0.03 W 0.03 I 0.02 E 0.01 C Shift Assignments>> C :: 177.924396(D) CA :: 55.98949423(D) CB :: 25.89514849(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 :: 7.73556992(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 :: 121.2280397(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.8675833(D) CA :: 46.00511465(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.428731629(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.0607127(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 E 0.21 I 0.1 Y 0.08 V 0.06 M 0.05 K 0.05 F 0.04 Q 0.03 C Shift Assignments>> C :: 173.897225(D) CA :: 59.54788867(D) CB :: 35.70358052(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 :: 7.952787029(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 :: 113.8804925(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 175.1040718(D) CA :: 62.05388159(D) CB :: 70.34816172(D) CG2 :: 20.74353417(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 :: 7.567588261(D) HG21 :: 1.36823245(D) HG22 :: 1.36823245(D) HG23 :: 1.36823245(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 :: 102.3833856(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.15 Q 0.13 C 0.13 W 0.12 M 0.1 E 0.09 K 0.06 C Shift Assignments>> C :: 178.1674347(D) CA :: 54.05359493(D) CB :: 30.29795863(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 :: 7.404356346(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 :: 120.0037001(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.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.7 L 0.28 C Shift Assignments>> C :: 177.4537636(D) CA :: 59.96508669(D) CB :: 40.9876203(D) CD1 :: 22.3367392(D) CD2 :: 24.28171798(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.079431325(D) HD11 :: 0.5610065533(D) HD12 :: 0.5610065533(D) HD13 :: 0.5610065533(D) HD21 :: 0.3762933298(D) HD22 :: 0.3762933298(D) HD23 :: 0.3762933298(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 :: 131.3895808(D) Ave N Shift Values>> N :: 121.86(3.9) 1.W31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 P 0.23 C 0.21 R 0.04 K 0.03 W 0.02 C Shift Assignments>> CA :: 61.7014376(D) CB :: 26.16738591(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 :: 9.330467957(D) HE1 :: 10.44312233(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 :: 119.2189147(D) NE1 :: 130.0065854(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.37 P 0.3 I 0.14 C 0.14 W 0.01 C Shift Assignments>> C :: 179.4700503(D) CA :: 65.24471536(D) CB :: 30.42737707(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) 1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.92 T 0.07 C Shift Assignments>> C :: 175.0664798(D) CA :: 63.82435473(D) CB :: 61.73341906(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.451506647(D) HA :: 4.809901908(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 :: 116.2684024(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.5012072(D) CA :: 66.54078175(D) CB :: 30.85277315(D) CG1 :: 20.63064935(D) CG2 :: 22.12960749(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.39443083(D) HG11 :: 0.9448798807(D) HG12 :: 0.9448798807(D) HG13 :: 0.9448798807(D) HG21 :: 0.8848367801(D) HG22 :: 0.8848367801(D) HG23 :: 0.8848367801(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.0301888(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.69 C 0.1 P 0.08 A 0.05 L 0.03 N 0.01 C Shift Assignments>> C :: 174.5835405(D) CA :: 47.72731976(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.846152218(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.0975565(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.155844(D) CA :: 68.46398393(D) CB :: 68.20391264 CG2 :: 20.92276454(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 :: 8.220316106(D) HG21 :: 1.090573819(D) HG22 :: 1.090573819(D) HG23 :: 1.090573819(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 :: 121.2256095(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.83 C 0.16 HN Overlap>> 1.V69 1.V69 C Shift Assignments>> C :: 178.2201291(D) CA :: 65.14233649(D) CB :: 37.3603654(D) CD1 :: 12.13381145(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 :: 7.45762671(D) HD11 :: 0.8828696656(D) HD12 :: 0.8828696656(D) HD13 :: 0.8828696656(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 :: 119.4657939(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.674711 CA :: 65.40131422 CB :: 36.83160324 CD1 :: 12.45117795(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 :: 8.323086236(D) HD11 :: 0.7804367451(D) HD12 :: 0.7804367451(D) HD13 :: 0.7804367451(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.5821376(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 P 0.42 C 0.11 V 0.01 C Shift Assignments>> C :: 177.5624071(D) CA :: 65.38270735(D) CB :: 25.92218883(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.248555857(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.1974714(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 I 0.24 E 0.12 Y 0.09 V 0.08 F 0.05 M 0.02 K 0.01 C Shift Assignments>> C :: 178.3367083(D) CA :: 60.88631091(D) CB :: 36.09067295(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 :: 8.455946166(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 :: 118.9855214(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.48 I 0.4 C 0.1 C Shift Assignments>> C :: 176.5268891(D) CA :: 65.03488374(D) CB :: 26.16347517(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.419598973(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.323361(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.69 A 0.25 I 0.03 C 0.01 HN Overlap>> 1.I100 1.I100 C Shift Assignments>> C :: 178.5846968(D) CA :: 54.94227523(D) CB :: 16.74687951(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.377384398(D) HB1 :: 1.438448449(D) HB2 :: 1.438448449(D) HB3 :: 1.438448449(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.3404852(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S43 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 :: 176.5140042(D) CA :: 63.00567487(D) CB :: 63.84397056(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.546349502(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 :: 112.4923303(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.29 C 0.22 Y 0.22 F 0.16 E 0.06 C Shift Assignments>> C :: 177.5321522(D) CA :: 60.00329865(D) CB :: 37.79200997(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.177441216(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 :: 116.5420961(D) Ave N Shift Values>> N :: 120.45(4.18) 1.W45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.42 C 0.19 P 0.16 W 0.07 V 0.03 K 0.02 E 0.02 H 0.01 R 0.01 Q 0.01 C Shift Assignments>> C :: 178.3672696(D) CA :: 62.23054975(D) CB :: 28.55915542(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 :: 8.369433233(D) HE1 :: 10.47134325(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 :: 120.7790338(D) NE1 :: 131.1605774(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.35 C Shift Assignments>> C :: 179.3926332(D) CA :: 57.87663191(D) CB :: 40.75796651(D) CD1 :: 24.58971942(D) CD2 :: 23.57040008(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 :: 8.827655399(D) HD11 :: 0.8128213236(D) HD12 :: 0.8128213236(D) HD13 :: 0.8128213236(D) HD21 :: 1.081260555(D) HD22 :: 1.081260555(D) HD23 :: 1.081260555(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 :: 118.7066124(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 L 0.44 A 0.04 HN Overlap>> 1.L12 1.L12 C Shift Assignments>> C :: 179.0963491(D) CA :: 57.35451375(D) CB :: 40.78788688(D) CD1 :: 21.92449309(D) CD2 :: 23.14667528(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 :: 8.408606628(D) HD11 :: 0.3162742306(D) HD12 :: 0.3162742306(D) HD13 :: 0.3162742306(D) HD21 :: -0.09265429519(D) HD22 :: -0.09265429519(D) HD23 :: -0.09265429519(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 :: 121.1797703(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.68 A 0.27 I 0.02 C 0.01 C Shift Assignments>> C :: 179.9556857(D) CA :: 54.66891268(D) CB :: 16.5826866(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.216641191(D) HB1 :: 1.336336354(D) HB2 :: 1.336336354(D) HB3 :: 1.336336354(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.3858607(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 R 0.23 C 0.14 Q 0.1 K 0.07 H 0.06 W 0.05 E 0.03 I 0.03 C Shift Assignments>> C :: 178.2389598(D) CA :: 56.44833023(D) CB :: 26.66932099(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 :: 7.374397226(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.5171166(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 176.6960409(D) CA :: 65.50115062(D) CB :: 68.63665061(D) CG2 :: 22.40717299(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 :: 7.579691595(D) HG21 :: 1.326232685(D) HG22 :: 1.326232685(D) HG23 :: 1.326232685(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 :: 111.2313008(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.44 C 0.43 A 0.11 C Shift Assignments>> C :: 177.1739674(D) CA :: 55.94869527(D) CB :: 39.40706021(D) CD1 :: 24.56553111(D) CD2 :: 21.9396583(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 :: 7.204311257(D) HD11 :: 0.8304309398(D) HD12 :: 0.8304309398(D) HD13 :: 0.8304309398(D) HD21 :: 0.694105813(D) HD22 :: 0.694105813(D) HD23 :: 0.694105813(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 :: 119.9704754(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.65 M 0.32 C 0.01 C Shift Assignments>> C :: 177.495409(D) CA :: 52.89504151(D) CB :: 17.46100128(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.126888896(D) HB1 :: 1.348441677(D) HB2 :: 1.348441677(D) HB3 :: 1.348441677(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.8194172(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 F 0.21 Y 0.16 L 0.13 C 0.09 D 0.06 R 0.05 I 0.04 C Shift Assignments>> C :: 174.9168649 CA :: 58.18021148(D) CB :: 41.61022157(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.756423446(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 :: 113.8657493(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 I 0.43 C Shift Assignments>> CA :: 57.43637274(D) CB :: 39.7509095(D) CD1 :: 12.25052373(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 :: 7.83175972(D) HD11 :: 0.5369018243(D) HD12 :: 0.5369018243(D) HD13 :: 0.5369018243(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 :: 119.1876061(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.37 V 0.36 C 0.16 W 0.03 I 0.01 R 0.01 K 0.01 C Shift Assignments>> C :: 177.7633697(D) CA :: 62.76069212(D) CB :: 31.91523719(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) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 HN Overlap>> 1.I88 1.I88 C Shift Assignments>> C :: 175.7812839(D) CA :: 65.85349529(D) CB :: 68.17182259(D) CG2 :: 21.3428077(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 :: 8.208885638(D) HG21 :: 1.209823379(D) HG22 :: 1.209823379(D) HG23 :: 1.209823379(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.3736823(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 176.1236804(D) CA :: 47.25752688(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.789536443(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.1673804(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 176.9142814(D) CA :: 64.39417699(D) CB :: 36.89553738(D) CD1 :: 12.24023837(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 :: 6.90754895(D) HD11 :: 0.9468684543(D) HD12 :: 0.9468684543(D) HD13 :: 0.9468684543(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 :: 119.4610471(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.69 A 0.22 I 0.05 C 0.02 C Shift Assignments>> C :: 179.450115(D) CA :: 55.51805179(D) CB :: 17.25288564(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.931078171(D) HB1 :: 1.216607112(D) HB2 :: 1.216607112(D) HB3 :: 1.216607112(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.4142857(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.37 C 0.25 Y 0.17 F 0.11 E 0.06 V 0.01 C Shift Assignments>> C :: 177.8171208(D) CA :: 60.88951952(D) CB :: 37.36204292(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 :: 8.709873261(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 :: 115.1407514(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.55 A 0.37 I 0.04 C 0.02 C Shift Assignments>> C :: 180.0338279(D) CA :: 55.26521531(D) CB :: 18.13337812(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.147290351(D) HB1 :: 1.607819254(D) HB2 :: 1.607819254(D) HB3 :: 1.607819254(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.6570885(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.8 C 0.19 C Shift Assignments>> C :: 177.1567309(D) CA :: 64.87169553(D) CB :: 36.80666182(D) CD1 :: 12.38117953(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 :: 8.16820925(D) HD11 :: 0.8389847437(D) HD12 :: 0.8389847437(D) HD13 :: 0.8389847437(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 :: 116.0675731(D) Ave N Shift Values>> N :: 121.46(4.28) 1.W63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.36 C 0.22 W 0.11 P 0.07 V 0.04 K 0.04 E 0.03 H 0.02 R 0.02 Q 0.02 C Shift Assignments>> C :: 181.0420709(D) CA :: 61.80307079(D) CB :: 28.92705708(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 :: 8.708898098(D) HE1 :: 8.776015444(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 :: 121.3405225(D) NE1 :: 126.5065465(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 177.4124665(D) CA :: 64.90341057(D) CB :: 31.39575668(D) CG1 :: 22.01740991(D) CG2 :: 22.20566712(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.192745395(D) HG11 :: 0.9244135697(D) HG12 :: 0.9244135697(D) HG13 :: 0.9244135697(D) HG21 :: 1.167623417(D) HG22 :: 1.167623417(D) HG23 :: 1.167623417(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.6207822(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 174.8009218(D) CA :: 47.03784351(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.448292763(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.5337112(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 178.2534724(D) CA :: 65.97094351(D) CB :: 29.36661179(D) CG1 :: 22.02137897(D) CG2 :: 23.55668008(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.582167081(D) HG11 :: 0.9022136607(D) HG12 :: 0.9022136607(D) HG13 :: 0.9022136607(D) HG21 :: 1.045830683(D) HG22 :: 1.045830683(D) HG23 :: 1.045830683(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.215967(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 174.3140236(D) CA :: 47.06177984(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.000580027(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.8771031(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 179.0059514(D) CA :: 66.20583995(D) CB :: 37.62598141(D) CD1 :: 13.04991653(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 :: 8.757977511(D) HD11 :: 0.914060322(D) HD12 :: 0.914060322(D) HD13 :: 0.914060322(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 :: 121.0434341(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.91 C 0.08 HN Overlap>> 1.I37 1.I37 C Shift Assignments>> C :: 177.6780473(D) CA :: 66.87518102(D) CB :: 30.94430613(D) CG1 :: 20.43089457(D) CG2 :: 21.9801336(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.466145682(D) HG11 :: 0.871313982(D) HG12 :: 0.871313982(D) HG13 :: 0.871313982(D) HG21 :: 1.097580714(D) HG22 :: 1.097580714(D) HG23 :: 1.097580714(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.5648506(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.46 A 0.02 C Shift Assignments>> C :: 179.3600591(D) CA :: 57.75958505(D) CB :: 41.12815574(D) CD1 :: 24.87915757(D) CD2 :: 21.61959468(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 :: 8.5751844(D) HD11 :: 0.7558844221(D) HD12 :: 0.7558844221(D) HD13 :: 0.7558844221(D) HD21 :: 0.7637931487(D) HD22 :: 0.7637931487(D) HD23 :: 0.7637931487(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 :: 118.0981376(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 179.537113(D) CA :: 65.58128167(D) CB :: 37.22539537(D) CD1 :: 12.47238255(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.032283445(D) HD11 :: 0.06212650264(D) HD12 :: 0.06212650264(D) HD13 :: 0.06212650264(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 :: 119.7952539(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.5714606(D) CA :: 63.07388737(D) CB :: 62.06265436(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.866004948(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 :: 118.4650638(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.34 C Shift Assignments>> C :: 178.3862628(D) CA :: 58.14106207(D) CB :: 41.497116(D) CD1 :: 24.49816198(D) CD2 :: 23.17811398(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 :: 8.359620999(D) HD11 :: 0.8489189283(D) HD12 :: 0.8489189283(D) HD13 :: 0.8489189283(D) HD21 :: 0.8470482521(D) HD22 :: 0.8470482521(D) HD23 :: 0.8470482521(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 :: 123.9118784(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 C 0.4 C Shift Assignments>> C :: 179.0944783(D) CA :: 58.01867671(D) CB :: 40.33114145(D) CD1 :: 24.2549602(D) CD2 :: 23.2541273(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 :: 8.637144741(D) HD11 :: 0.7298198896(D) HD12 :: 0.7298198896(D) HD13 :: 0.7298198896(D) HD21 :: 0.7570104222(D) HD22 :: 0.7570104222(D) HD23 :: 0.7570104222(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 :: 119.1697955(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.7927779(D) CA :: 62.73492243(D) CB :: 63.23879206 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.24404622(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 :: 115.223981(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 I 0.16 W 0.12 R 0.11 K 0.1 Q 0.09 E 0.08 H 0.07 L 0.03 C Shift Assignments>> C :: 177.7223108(D) CA :: 59.20962545(D) CB :: 28.02366746(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 :: 7.785385473(D) HE1 :: 10.43801227(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 :: 125.0546636(D) NE1 :: 130.8177722(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 173.7385985(D) CA :: 47.03058709(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.205987411(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.9436572(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.21 C 0.21 I 0.16 E 0.06 M 0.01 D 0.01 L 0.01 C Shift Assignments>> C :: 176.615724(D) CA :: 58.55811519(D) CB :: 38.12080757(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.471723229(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 :: 114.4540865(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.23 Y 0.18 F 0.17 D 0.16 C 0.13 L 0.06 I 0.02 E 0.01 M 0.01 C Shift Assignments>> C :: 176.5714606(D) CA :: 55.24400594(D) CB :: 38.88765747(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 6.827580843(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 :: 112.3306324(D) Ave N Shift Values>> N :: 120.45(4.18) 1.G80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 175.0665026(D) CA :: 46.39623992(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.469945832(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.8335676(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.37 K 0.27 C 0.13 R 0.1 Q 0.03 H 0.02 W 0.01 C Shift Assignments>> C :: 174.1369698(D) CA :: 55.24400594(D) CB :: 25.40764494(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 :: 7.693427868(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 :: 119.5564504(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 Q 0.15 R 0.13 W 0.12 E 0.12 C 0.11 K 0.1 M 0.06 C Shift Assignments>> C :: 175.2435565(D) CA :: 55.36615919(D) CB :: 29.80169309(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 :: 7.757339192(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 :: 125.8241213(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.L83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.43 L 0.35 C 0.12 G 0.08 C Shift Assignments>> C :: 174.8451853(D) CA :: 52.81254056(D) CB :: 43.03082522(D) CD1 :: 25.24667201(D) CD2 :: 21.37230645(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 :: 6.475173084(D) HD11 :: 0.8986351284(D) HD12 :: 0.8986351284(D) HD13 :: 0.8986351284(D) HD21 :: 0.7884482029(D) HD22 :: 0.7884482029(D) HD23 :: 0.7884482029(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 :: 122.7643727(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 N 0.29 L 0.15 C 0.06 F 0.03 K 0.03 Y 0.02 HN Overlap>> 1.F23 1.F23 C Shift Assignments>> C :: 175.4495136(D) CA :: 51.01586997(D) CB :: 41.07898955(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 :: 7.480774144(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 :: 119.0568892(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.9 L 0.08 C Shift Assignments>> CA :: 59.31554429(D) CB :: 37.98693527(D) CD1 :: 23.25752733(D) CD2 :: 24.1829408(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 :: 8.737272417(D) HD11 :: 0.9748977201(D) HD12 :: 0.9748977201(D) HD13 :: 0.9748977201(D) HD21 :: 0.9384288951(D) HD22 :: 0.9384288951(D) HD23 :: 0.9384288951(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 :: 118.5746462(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.49 P 0.2 I 0.15 C 0.14 C Shift Assignments>> C :: 177.6207651(D) CA :: 66.28413876(D) CB :: 30.45434914(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) 1.A87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.32 I 0.04 C 0.02 HN Overlap>> 1.T19 1.T19 C Shift Assignments>> C :: 179.1387418(D) CA :: 55.32230475(D) CB :: 17.87540953(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.542439865(D) HB1 :: 1.717470839(D) HB2 :: 1.717470839(D) HB3 :: 1.717470839(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.4312689(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.84 C 0.15 HN Overlap>> 1.T56 1.T56 C Shift Assignments>> C :: 178.2534724 CA :: 65.34455299 CB :: 37.26899774 CD1 :: 12.44760668(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 :: 8.251061872(D) HD11 :: 0.7814403185(D) HD12 :: 0.7814403185(D) HD13 :: 0.7814403185(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.2822155(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 178.3862628(D) CA :: 64.32852564(D) CB :: 36.09868936(D) CD1 :: 11.49208626(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 :: 8.772903383(D) HD11 :: 0.729706215(D) HD12 :: 0.729706215(D) HD13 :: 0.729706215(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 :: 119.2984665(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.75 C 0.09 P 0.04 L 0.03 A 0.03 N 0.01 C Shift Assignments>> C :: 175.6861912(D) CA :: 47.57866085(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.836193697(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.4616383(D) Ave N Shift Values>> N :: 109.67(3.87) 1.M91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 V 0.17 K 0.13 W 0.08 M 0.08 R 0.07 Q 0.06 H 0.05 E 0.04 P 0.01 C Shift Assignments>> C :: 178.4305263(D) CA :: 59.6229647(D) CB :: 32.76706234(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 :: 8.628004915(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.6579411(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 W 0.13 R 0.11 K 0.11 V 0.09 E 0.09 H 0.09 M 0.07 Q 0.04 C Shift Assignments>> C :: 178.2092089(D) CA :: 59.18038305(D) CB :: 31.66876115(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 :: 8.576782767(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.0587443(D) Ave N Shift Values>> N :: 120.09(3.57) 1.L93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 L 0.33 C Shift Assignments>> C :: 178.7403705(D) CA :: 58.32554191(D) CB :: 39.41859943(D) CD1 :: 25.27083411(D) CD2 :: 22.27469728(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 :: 8.254411783(D) HD11 :: 0.7414771766(D) HD12 :: 0.7414771766(D) HD13 :: 0.7414771766(D) HD21 :: 0.7505275199(D) HD22 :: 0.7505275199(D) HD23 :: 0.7505275199(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 :: 120.4573546(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 177.7223108(D) CA :: 65.47724999(D) CB :: 37.51267514(D) CD1 :: 13.68620676(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 :: 7.956213287(D) HD11 :: 0.6981371531(D) HD12 :: 0.6981371531(D) HD13 :: 0.6981371531(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.5836548(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.5 I 0.37 C 0.1 C Shift Assignments>> C :: 176.5271971(D) CA :: 64.42457504(D) CB :: 26.22839105(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.424247115(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.8423231(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.66 A 0.28 I 0.03 C 0.01 C Shift Assignments>> C :: 179.0059514(D) CA :: 54.93081068(D) CB :: 17.0706903(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.800449208(D) HB1 :: 1.409139859(D) HB2 :: 1.409139859(D) HB3 :: 1.409139859(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.0761775(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.46 G 0.2 A 0.14 C 0.07 N 0.05 D 0.01 L 0.01 C Shift Assignments>> C :: 175.1107661(D) CA :: 48.39285969(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.540379717(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.670914(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.5633167(D) CA :: 66.76595281(D) CB :: 30.74591399(D) CG1 :: 20.49424165(D) CG2 :: 22.05670767(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.331466517(D) HG11 :: 0.9149146296(D) HG12 :: 0.9149146296(D) HG13 :: 0.9149146296(D) HG21 :: 1.061055507(D) HG22 :: 1.061055507(D) HG23 :: 1.061055507(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.6396629(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 C 0.41 C Shift Assignments>> C :: 178.187979(D) CA :: 58.55073549(D) CB :: 40.63658074(D) CD1 :: 24.1861785(D) CD2 :: 23.33761938(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 :: 8.117857523(D) HD11 :: 0.8561692869(D) HD12 :: 0.8561692869(D) HD13 :: 0.8561692869(D) HD21 :: 0.8299635985(D) HD22 :: 0.8299635985(D) HD23 :: 0.8299635985(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 :: 120.5079421(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.88 C 0.11 HN Overlap>> 1.A42 1.A42 C Shift Assignments>> C :: 177.6780473(D) CA :: 65.82132712(D) CB :: 37.61074193(D) CD1 :: 13.0624425(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 :: 8.437699666(D) HD11 :: 0.7015833318(D) HD12 :: 0.7015833318(D) HD13 :: 0.7015833318(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 :: 119.2941738(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 176.704251(D) CA :: 65.61734063(D) CB :: 38.09080943(D) CD1 :: 13.34872679(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 :: 8.020861122(D) HD11 :: 0.728960529(D) HD12 :: 0.728960529(D) HD13 :: 0.728960529(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 :: 117.7441889(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 Y 0.22 D 0.17 L 0.12 C 0.11 N 0.07 I 0.03 K 0.01 C Shift Assignments>> C :: 175.8632451(D) CA :: 56.34018934(D) CB :: 39.90763193(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.44065875(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 114.23103(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.72 C 0.25 A 0.01 C Shift Assignments>> C :: 177.5452569(D) CA :: 56.06614349(D) CB :: 41.74302957(D) CD1 :: 24.80077826(D) CD2 :: 23.30643547(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 :: 8.352400378(D) HD11 :: 0.846929985(D) HD12 :: 0.846929985(D) HD13 :: 0.846929985(D) HD21 :: 0.8288472805(D) HD22 :: 0.8288472805(D) HD23 :: 0.8288472805(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 :: 115.4005485(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.66 C 0.18 A 0.12 G 0.02 C Shift Assignments>> C :: 176.6599875(D) CA :: 54.38271898(D) CB :: 42.4734736(D) CD1 :: 25.07311019(D) CD2 :: 22.31273274(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 :: 7.64784078(D) HD11 :: 0.9065839807(D) HD12 :: 0.9065839807(D) HD13 :: 0.9065839807(D) HD21 :: 0.8801874202(D) HD22 :: 0.8801874202(D) HD23 :: 0.8801874202(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 :: 114.7039747(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.28782(D) CA :: 57.71041859(D) CB :: 63.39073441(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.104344471(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 :: 112.6831303(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 R 0.14 Q 0.14 W 0.12 E 0.12 C 0.11 K 0.09 M 0.07 C Shift Assignments>> C :: 176.4386702(D) CA :: 55.31283698(D) CB :: 30.01861804(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 :: 9.296303393(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 :: 127.1156452(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.S107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.2254967(D) CA :: 58.45425733(D) CB :: 63.2579264(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.379402216(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 :: 117.1273887(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.79 C 0.19 C Shift Assignments>> CA :: 59.1884829(D) CB :: 69.40433483(D) CG2 :: 21.30621317(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 :: 7.804914569(D) HG21 :: 1.248205894(D) HG22 :: 1.248205894(D) HG23 :: 1.248205894(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 :: 117.21795(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.38 V 0.3 C 0.16 I 0.05 W 0.04 R 0.01 C Shift Assignments>> C :: 175.8672518(D) CA :: 63.09401632(D) CB :: 31.09342653(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) 1.H110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.14 E 0.14 W 0.13 Q 0.13 R 0.13 C 0.12 K 0.1 M 0.05 I 0.01 C Shift Assignments>> CA :: 56.72926908(D) CB :: 29.88287712(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.903251782(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 123.730463(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 110 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 9 #Duplicate: 369 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 4 #Duplicate: 331 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 108 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 C = 174.8894487(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.3691e-01 1.M1 CA = 54.77421305(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.4917e-01 1.M1 CB = 32.71208522(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.0126e-01 1.N2 CA = 51.01586997(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7939e-01 1.N2 CB = 38.42282944(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7439e-01 1.N2 H = 8.36607739(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.6698e-01 1.N2 N = 122.5223705(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.7271e-01 1.P3 C = 177.7665742(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.0080e-01 1.P3 CA = 64.36985861(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.9390e-01 1.P3 CB = 31.11838916(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.3525e-01 1.Y4 C = 178.3951088(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.3230e-01 1.Y4 CA = 61.02511949(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.4873e-01 1.Y4 CB = 36.29790136(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.6178e-01 1.Y4 H = 8.049911138(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.1139e-01 1.Y4 N = 116.3157335(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.1682e-01 1.I5 C = 178.2593063(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.0953e-01 1.I5 CA = 64.26544703(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2176e-01 1.I5 CB = 36.06335758(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.0387e-01 1.I5 CD1 = 11.63377787(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.8211e-01 1.I5 H = 7.764340998(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.4826e-01 1.I5 N = 120.4983772(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2223e-01 1.Y6 C = 178.2000499(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.5941e-01 1.Y6 CA = 61.05601544(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.4372e-01 1.Y6 CB = 36.61807719(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.1097e-01 1.Y6 H = 7.122853598(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.0102e-01 1.Y6 N = 119.2050399(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.5422e-01 1.L7 C = 178.9840758(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.1388e-01 1.L7 CA = 57.40350564(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0241e-01 1.L7 CB = 40.82172793(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.2857e-01 1.L7 CD1 = 22.09098749(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.8236e-02 1.L7 CD2 = 25.4287017(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.1737e-01 1.L7 H = 7.878515538(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.8868e-01 1.L7 HD11 = 1.145301403(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5801e-01 1.L7 HD12 = 1.145301403(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5801e-01 1.L7 HD13 = 1.145301403(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.5801e-01 1.L7 HD21 = 1.046692155(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7481e-01 1.L7 HD22 = 1.046692155(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7481e-01 1.L7 HD23 = 1.046692155(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7481e-01 1.L7 N = 119.9803428(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.2983e-01 1.G8 C = 175.7478271(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.1787e-01 1.G8 CA = 47.2073337(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.6573e-01 1.G8 H = 8.6897412(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.7996e-01 1.G8 N = 106.6004917(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.2769e-01 1.G9 C = 174.4475573(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.5868e-01 1.G9 CA = 47.40434051(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.2525e-01 1.G9 H = 8.799083051(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7050e-01 1.G9 N = 109.6460077(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9505e-01 1.A10 C = 182.297777(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.2371e-02 1.A10 CA = 55.39435122(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5489e-01 1.A10 CB = 17.74685969(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.9004e-01 1.A10 H = 8.922518041(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.2851e-01 1.A10 HB1 = 1.875106604(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.3421e-02 1.A10 HB2 = 1.875106604(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.3421e-02 1.A10 HB3 = 1.875106604(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.3421e-02 1.A10 N = 124.9815406(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2075e-01 1.I11 C = 177.4311736(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.1021e-01 1.I11 CA = 64.48326603(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.8367e-01 1.I11 CB = 37.5312397(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.8648e-01 1.I11 CD1 = 13.66122598(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.8988e-01 1.I11 H = 8.633476475(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0319e-01 1.I11 HD11 = 0.8554092294(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4527e-01 1.I11 HD12 = 0.8554092294(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4527e-01 1.I11 HD13 = 0.8554092294(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4527e-01 1.I11 N = 122.2459488(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5430e-01 1.L12 C = 178.4155849(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.7153e-01 1.L12 CA = 58.21599713(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2293e-01 1.L12 CB = 40.47557888(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.2919e-01 1.L12 CD1 = 23.46502902(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.2994e-01 1.L12 CD2 = 23.26916888(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.4601e-01 1.L12 H = 8.425858695(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.6317e-01 1.L12 HD11 = 0.8290733989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7763e-01 1.L12 HD12 = 0.8290733989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7763e-01 1.L12 HD13 = 0.8290733989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7763e-01 1.L12 HD21 = 0.7939763881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2540e-01 1.L12 HD22 = 0.7939763881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2540e-01 1.L12 HD23 = 0.7939763881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2540e-01 1.L12 N = 121.0774194(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4096e-01 1.A13 C = 178.8865667(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9037e-01 1.A13 CA = 55.48963045(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3535e-01 1.A13 CB = 16.5423077(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.7751e-01 1.A13 H = 8.563888884(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.4420e-01 1.A13 HB1 = 1.636720225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7013e-01 1.A13 HB2 = 1.636720225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7013e-01 1.A13 HB3 = 1.636720225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7013e-01 1.A13 N = 119.7567859(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.2653e-01 1.E14 C = 178.4428518(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.1990e-01 1.E14 CA = 58.49340673(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.7450e-01 1.E14 CB = 27.21268051(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0388e-01 1.E14 H = 7.907836179(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7428e-01 1.E14 N = 120.0126541(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5018e-01 1.V15 C = 178.6917718(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.0594e-01 1.V15 CA = 65.32762775(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.2111e-01 1.V15 CB = 30.83268355(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.8917e-01 1.V15 CG1 = 20.62848955(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.2643e-01 1.V15 CG2 = 22.2601773(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.2143e-01 1.V15 H = 8.505379044(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4786e-01 1.V15 HG11 = 0.7898301419(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7722e-01 1.V15 HG12 = 0.7898301419(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7722e-01 1.V15 HG13 = 0.7898301419(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7722e-01 1.V15 HG21 = 1.076652328(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2313e-01 1.V15 HG22 = 1.076652328(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2313e-01 1.V15 HG23 = 1.076652328(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2313e-01 1.V15 N = 121.7217584(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.9804e-01 1.I16 C = 177.9651857(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.7061e-01 1.I16 CA = 64.39568628(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.9860e-01 1.I16 CB = 35.94585406(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.8392e-01 1.I16 CD1 = 10.94023291(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.3599e-01 1.I16 H = 8.750949451(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.8858e-01 1.I16 HD11 = 0.6778270449(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.9402e-01 1.I16 HD12 = 0.6778270449(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.9402e-01 1.I16 HD13 = 0.6778270449(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.9402e-01 1.I16 N = 122.2522677(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5314e-01 1.G17 C = 174.1469746(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.8287e-01 1.G17 CA = 47.42227003(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.2199e-01 1.G17 H = 8.542026115(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.4428e-01 1.G17 N = 108.120232(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8882e-01 1.T18 C = 174.8878997(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.4330e-01 1.T18 CA = 66.13359465(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.3078e-01 1.T18 CB = 67.90620658(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.6319e-01 1.T18 CG2 = 21.78169911(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.3465e-01 1.T18 H = 7.563255906(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.7504e-01 1.T18 HG21 = 0.9629326406(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.4138e-01 1.T18 HG22 = 0.9629326406(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.4138e-01 1.T18 HG23 = 0.9629326406(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.4138e-01 1.T18 N = 116.7523516(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.7910e-01 1.T19 C = 177.0468683(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.5434e-01 1.T19 CA = 67.0370225(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.2906e-02 1.T19 CB = 67.81086878(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.3904e-01 1.T19 CG2 = 20.72754503(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.5872e-01 1.T19 H = 7.510347127(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.3925e-01 1.T19 HG21 = 1.202829243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8472e-01 1.T19 HG22 = 1.202829243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8472e-01 1.T19 HG23 = 1.202829243(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.8472e-01 1.T19 N = 117.3709359(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.8128e-01 1.L20 C = 178.4941796(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4744e-01 1.L20 CA = 57.71523117(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.2527e-01 1.L20 CB = 39.91179295(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.0208e-01 1.L20 CD1 = 25.66402419(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.5270e-01 1.L20 CD2 = 22.55355899(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.7872e-01 1.L20 H = 8.535426388(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3844e-01 1.L20 HD11 = 0.7354824336(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5865e-01 1.L20 HD12 = 0.7354824336(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5865e-01 1.L20 HD13 = 0.7354824336(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.5865e-01 1.L20 HD21 = 0.7833306435(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5409e-01 1.L20 HD22 = 0.7833306435(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5409e-01 1.L20 HD23 = 0.7833306435(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5409e-01 1.L20 N = 121.6397789(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5497e-01 1.M21 C = 181.5683201(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.9333e-03 1.M21 CA = 59.38114821(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.4241e-01 1.M21 CB = 32.06593825(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.7995e-01 1.M21 H = 8.049223745(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.2537e-01 1.M21 N = 121.4475901(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.0374e-01 1.K22 C = 178.198323(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3588e-01 1.K22 CA = 59.5254178(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4174e-01 1.K22 CB = 29.99445952(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.1629e-01 1.K22 H = 7.583677971(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.1224e-01 1.K22 N = 124.7759675(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.2300e-01 1.F23 C = 176.0658296(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.4553e-01 1.F23 CA = 59.80017832(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.0329e-01 1.F23 CB = 38.50401602(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.7709e-01 1.F23 H = 7.501677221(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.3322e-01 1.F23 N = 118.9576602(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.2108e-01 1.S24 C = 173.5854769(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.4753e-01 1.S24 CA = 60.5628508(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.7332e-01 1.S24 CB = 63.38333139(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.7830e-01 1.S24 H = 7.986262384(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.1858e-01 1.S24 N = 113.6861184(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6118e-01 1.E25 C = 177.924396(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.8870e-01 1.E25 CA = 55.98949423(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.2438e-01 1.E25 CB = 25.89514849(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.6741e-02 1.E25 H = 7.73556992(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.1369e-01 1.E25 N = 121.2280397(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7260e-01 1.G26 C = 174.8675833(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.9568e-01 1.G26 CA = 46.00511465(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.2492e-01 1.G26 H = 9.428731629(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.0960e-02 1.G26 N = 112.0607127(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.3674e-01 1.F27 C = 173.897225(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.4414e-01 1.F27 CA = 59.54788867(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.6789e-01 1.F27 CB = 35.70358052(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.0275e-02 1.F27 H = 7.952787029(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.7168e-01 1.F27 N = 113.8804925(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.1603e-01 1.T28 C = 175.1040718(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.4859e-01 1.T28 CA = 62.05388159(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4886e-01 1.T28 CB = 70.34816172(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0451e-01 1.T28 CG2 = 20.74353417(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.6750e-01 1.T28 H = 7.567588261(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.7813e-01 1.T28 HG21 = 1.36823245(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.2104e-01 1.T28 HG22 = 1.36823245(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.2104e-01 1.T28 HG23 = 1.36823245(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.2104e-01 1.T28 N = 102.3833856(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.0594e-03 1.R29 C = 178.1674347(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.8664e-01 1.R29 CA = 54.05359493(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.3962e-01 1.R29 CB = 30.29795863(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.2611e-01 1.R29 H = 7.404356346(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.7072e-01 1.R29 N = 120.0037001(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.2869e-01 1.L30 C = 177.4537636(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.1481e-01 1.L30 CA = 59.96508669(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1356e-02 1.L30 CB = 40.9876203(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8181e-01 1.L30 CD1 = 22.3367392(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.3390e-01 1.L30 CD2 = 24.28171798(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.9158e-01 1.L30 H = 9.079431325(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.9127e-01 1.L30 HD11 = 0.5610065533(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9969e-01 1.L30 HD12 = 0.5610065533(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9969e-01 1.L30 HD13 = 0.5610065533(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9969e-01 1.L30 HD21 = 0.3762933298(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2259e-01 1.L30 HD22 = 0.3762933298(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2259e-01 1.L30 HD23 = 0.3762933298(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2259e-01 1.L30 N = 131.3895808(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.4546e-02 1.W31 CA = 61.7014376(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.1724e-01 1.W31 CB = 26.16738591(D), Expected = 30.01, Std = 2.0100, ChiSquare = 5.5909e-02 1.W31 H = 9.330467957(D), Expected = 8.29, Std = 0.7900, ChiSquare = 1.8782e-01 1.W31 HE1 = 10.44312233(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.8219e-01 1.W31 N = 119.2189147(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.5601e-01 1.W31 NE1 = 130.0065854(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.4488e-01 1.P32 C = 179.4700503(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.1647e-02 1.P32 CA = 65.24471536(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.0778e-01 1.P32 CB = 30.42737707(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.2797e-01 1.S33 C = 175.0664798(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.9519e-01 1.S33 CA = 63.82435473(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.3668e-02 1.S33 CB = 61.73341906(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.6261e-01 1.S33 H = 7.451506647(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6025e-01 1.S33 HA = 4.809901908(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.0951e-01 1.S33 N = 116.2684024(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.9737e-01 1.V34 C = 178.5012072(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.2941e-01 1.V34 CA = 66.54078175(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.5667e-01 1.V34 CB = 30.85277315(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9430e-01 1.V34 CG1 = 20.63064935(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.2747e-01 1.V34 CG2 = 22.12960749(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.7723e-01 1.V34 H = 8.39443083(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.7614e-01 1.V34 HG11 = 0.9448798807(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5860e-01 1.V34 HG12 = 0.9448798807(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5860e-01 1.V34 HG13 = 0.9448798807(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5860e-01 1.V34 HG21 = 0.8848367801(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6190e-01 1.V34 HG22 = 0.8848367801(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6190e-01 1.V34 HG23 = 0.8848367801(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6190e-01 1.V34 N = 122.0301888(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.4455e-01 1.G35 C = 174.5835405(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.0428e-01 1.G35 CA = 47.72731976(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.6044e-02 1.G35 H = 8.846152218(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2715e-01 1.G35 N = 105.0975565(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.3740e-01 1.T36 C = 175.155844(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.2640e-01 1.T36 CA = 68.46398393(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.5917e-02 1.T36 CG2 = 20.92276454(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.7202e-01 1.T36 H = 8.220316106(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7467e-01 1.T36 HG21 = 1.090573819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2985e-01 1.T36 HG22 = 1.090573819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2985e-01 1.T36 HG23 = 1.090573819(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2985e-01 1.T36 N = 121.2256095(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.2162e-01 1.I37 C = 178.2201291(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1704e-01 1.I37 CA = 65.14233649(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8749e-01 1.I37 CB = 37.3603654(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.2966e-01 1.I37 CD1 = 12.13381145(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.3765e-01 1.I37 H = 7.45762671(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.2652e-01 1.I37 HD11 = 0.8828696656(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8421e-01 1.I37 HD12 = 0.8828696656(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8421e-01 1.I37 HD13 = 0.8828696656(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8421e-01 1.I37 N = 119.4657939(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4126e-01 1.I38 CD1 = 12.45117795(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.5779e-01 1.I38 H = 8.323086236(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4948e-01 1.I38 HD11 = 0.7804367451(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2909e-01 1.I38 HD12 = 0.7804367451(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2909e-01 1.I38 HD13 = 0.7804367451(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2909e-01 1.I38 N = 118.5821376(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.0133e-01 1.C39 C = 177.5624071(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.0694e-01 1.C39 CA = 65.38270735(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.3425e-02 1.C39 CB = 25.92218883(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.7448e-01 1.C39 H = 8.248555857(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.3280e-01 1.C39 N = 116.1974714(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.9192e-01 1.Y40 C = 178.3367083(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.4002e-01 1.Y40 CA = 60.88631091(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.7215e-01 1.Y40 CB = 36.09067295(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.3490e-01 1.Y40 H = 8.455946166(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.5227e-01 1.Y40 N = 118.9855214(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.1485e-01 1.C41 C = 176.5268891(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.4619e-01 1.C41 CA = 65.03488374(D), Expected = 58.30, Std = 3.3300, ChiSquare = 4.3126e-02 1.C41 CB = 26.16347517(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.9249e-01 1.C41 H = 8.419598973(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.6476e-01 1.C41 N = 117.323361(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.3955e-01 1.A42 C = 178.5846968(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.9168e-01 1.A42 CA = 54.94227523(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6270e-01 1.A42 CB = 16.74687951(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.1621e-01 1.A42 H = 8.377384398(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6750e-01 1.A42 HB1 = 1.438448449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3372e-01 1.A42 HB2 = 1.438448449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3372e-01 1.A42 HB3 = 1.438448449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3372e-01 1.A42 N = 119.3404852(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.7188e-01 1.S43 C = 176.5140042(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.7082e-01 1.S43 CA = 63.00567487(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.8417e-02 1.S43 CB = 63.84397056(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.7630e-01 1.S43 H = 8.546349502(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.5167e-01 1.S43 N = 112.4923303(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.8191e-01 1.F44 C = 177.5321522(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.8852e-01 1.F44 CA = 60.00329865(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.5424e-01 1.F44 CB = 37.79200997(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.9295e-01 1.F44 H = 8.177441216(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.9984e-01 1.F44 N = 116.5420961(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.4984e-01 1.W45 C = 178.3672696(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.6355e-01 1.W45 CA = 62.23054975(D), Expected = 57.66, Std = 2.5800, ChiSquare = 7.6473e-02 1.W45 CB = 28.55915542(D), Expected = 30.01, Std = 2.0100, ChiSquare = 4.7041e-01 1.W45 H = 8.369433233(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.1991e-01 1.W45 HE1 = 10.47134325(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.5322e-01 1.W45 N = 120.7790338(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.2934e-01 1.W45 NE1 = 131.1605774(D), Expected = 129.32, Std = 2.1100, ChiSquare = 3.8304e-01 1.L46 C = 179.3926332(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2496e-01 1.L46 CA = 57.87663191(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8939e-01 1.L46 CB = 40.75796651(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.0906e-01 1.L46 CD1 = 24.58971942(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.3470e-01 1.L46 CD2 = 23.57040008(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.7785e-01 1.L46 H = 8.827655399(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.5785e-01 1.L46 HD11 = 0.8128213236(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2248e-01 1.L46 HD12 = 0.8128213236(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2248e-01 1.L46 HD13 = 0.8128213236(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.2248e-01 1.L46 HD21 = 1.081260555(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2580e-01 1.L46 HD22 = 1.081260555(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2580e-01 1.L46 HD23 = 1.081260555(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.2580e-01 1.L46 N = 118.7066124(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.1877e-01 1.L47 C = 179.0963491(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.8741e-01 1.L47 CA = 57.35451375(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1546e-01 1.L47 CB = 40.78788688(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.1815e-01 1.L47 CD1 = 21.92449309(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.8717e-02 1.L47 CD2 = 23.14667528(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.9516e-01 1.L47 H = 8.408606628(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8349e-01 1.L47 HD11 = 0.3162742306(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2138e-01 1.L47 HD12 = 0.3162742306(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2138e-01 1.L47 HD13 = 0.3162742306(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2138e-01 1.L47 HD21 = -0.09265429519(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5577e-03 1.L47 HD22 = -0.09265429519(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5577e-03 1.L47 HD23 = -0.09265429519(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5577e-03 1.L47 N = 121.1797703(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6154e-01 1.A48 C = 179.9556857(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.9823e-01 1.A48 CA = 54.66891268(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.4001e-01 1.A48 CB = 16.5826866(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.8471e-01 1.A48 H = 8.216641191(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.7787e-01 1.A48 HB1 = 1.336336354(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5809e-01 1.A48 HB2 = 1.336336354(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5809e-01 1.A48 HB3 = 1.336336354(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5809e-01 1.A48 N = 121.3858607(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.0241e-01 1.Q49 C = 178.2389598(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.2256e-01 1.Q49 CA = 56.44833023(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.5466e-01 1.Q49 CB = 26.66932099(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.6606e-01 1.Q49 H = 7.374397226(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.5179e-01 1.Q49 N = 114.5171166(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.3558e-01 1.T50 C = 176.6960409(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.2057e-01 1.T50 CA = 65.50115062(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.0521e-01 1.T50 CB = 68.63665061(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.0237e-01 1.T50 CG2 = 22.40717299(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.3998e-01 1.T50 H = 7.579691595(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.8687e-01 1.T50 HG21 = 1.326232685(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1811e-01 1.T50 HG22 = 1.326232685(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1811e-01 1.T50 HG23 = 1.326232685(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.1811e-01 1.T50 N = 111.2313008(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.7787e-01 1.L51 C = 177.1739674(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.2597e-01 1.L51 CA = 55.94869527(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.7736e-01 1.L51 CB = 39.40706021(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.2256e-01 1.L51 CD1 = 24.56553111(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2261e-01 1.L51 CD2 = 21.9396583(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.1447e-01 1.L51 H = 7.204311257(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.1457e-01 1.L51 HD11 = 0.8304309398(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7392e-01 1.L51 HD12 = 0.8304309398(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7392e-01 1.L51 HD13 = 0.8304309398(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7392e-01 1.L51 HD21 = 0.694105813(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0150e-01 1.L51 HD22 = 0.694105813(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0150e-01 1.L51 HD23 = 0.694105813(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0150e-01 1.L51 N = 119.9704754(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.2804e-01 1.A52 C = 177.495409(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.0858e-01 1.A52 CA = 52.89504151(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.0154e-01 1.A52 CB = 17.46100128(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.9730e-01 1.A52 H = 7.126888896(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3693e-02 1.A52 HB1 = 1.348441677(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9522e-01 1.A52 HB2 = 1.348441677(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9522e-01 1.A52 HB3 = 1.348441677(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.9522e-01 1.A52 N = 118.8194172(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.1279e-01 1.Y53 CA = 58.18021148(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.8404e-01 1.Y53 CB = 41.61022157(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.8901e-01 1.Y53 H = 7.756423446(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.4010e-01 1.Y53 N = 113.8657493(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.1312e-01 1.I54 CA = 57.43637274(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1939e-01 1.I54 CB = 39.7509095(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7896e-01 1.I54 CD1 = 12.25052373(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.8002e-01 1.I54 H = 7.83175972(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0978e-01 1.I54 HD11 = 0.5369018243(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2170e-01 1.I54 HD12 = 0.5369018243(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2170e-01 1.I54 HD13 = 0.5369018243(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2170e-01 1.I54 N = 119.1876061(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.9546e-01 1.P55 C = 177.7633697(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.0215e-01 1.P55 CA = 62.76069212(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.0800e-01 1.P55 CB = 31.91523719(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.5591e-01 1.T56 C = 175.7812839(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.8064e-01 1.T56 CA = 65.85349529(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.6065e-01 1.T56 CB = 68.17182259(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.3910e-01 1.T56 CG2 = 21.3428077(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.5193e-01 1.T56 H = 8.208885638(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.5998e-01 1.T56 HG21 = 1.209823379(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6145e-01 1.T56 HG22 = 1.209823379(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6145e-01 1.T56 HG23 = 1.209823379(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6145e-01 1.T56 N = 118.3736823(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.3406e-01 1.G57 C = 176.1236804(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.3062e-01 1.G57 CA = 47.25752688(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.5458e-01 1.G57 H = 8.789536443(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7958e-01 1.G57 N = 107.1673804(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.1784e-01 1.I58 C = 176.9142814(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.7936e-01 1.I58 CA = 64.39417699(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.9886e-01 1.I58 CB = 36.89553738(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.9054e-01 1.I58 CD1 = 12.24023837(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.7620e-01 1.I58 H = 6.90754895(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.3559e-02 1.I58 HD11 = 0.9468684543(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.5745e-01 1.I58 HD12 = 0.9468684543(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.5745e-01 1.I58 HD13 = 0.9468684543(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.5745e-01 1.I58 N = 119.4610471(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4047e-01 1.A59 C = 179.450115(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.2205e-01 1.A59 CA = 55.51805179(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2974e-01 1.A59 CB = 17.25288564(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3697e-01 1.A59 H = 7.931078171(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5401e-01 1.A59 HB1 = 1.216607112(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0792e-01 1.A59 HB2 = 1.216607112(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0792e-01 1.A59 HB3 = 1.216607112(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0792e-01 1.A59 N = 121.4142857(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.0801e-01 1.Y60 C = 177.8171208(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.2451e-01 1.Y60 CA = 60.88951952(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.7159e-01 1.Y60 CB = 37.36204292(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.6469e-01 1.Y60 H = 8.709873261(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.9329e-01 1.Y60 N = 115.1407514(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.0027e-01 1.A61 C = 180.0338279(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.8152e-01 1.A61 CA = 55.26521531(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8312e-01 1.A61 CB = 18.13337812(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.3192e-01 1.A61 H = 8.147290351(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3000e-01 1.A61 HB1 = 1.607819254(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2139e-01 1.A61 HB2 = 1.607819254(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2139e-01 1.A61 HB3 = 1.607819254(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2139e-01 1.A61 N = 119.6570885(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.1283e-01 1.I62 C = 177.1567309(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.9613e-01 1.I62 CA = 64.87169553(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.2358e-01 1.I62 CB = 36.80666182(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.6672e-01 1.I62 CD1 = 12.38117953(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.2998e-01 1.I62 H = 8.16820925(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.6942e-01 1.I62 HD11 = 0.8389847437(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.8354e-01 1.I62 HD12 = 0.8389847437(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.8354e-01 1.I62 HD13 = 0.8389847437(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.8354e-01 1.I62 N = 116.0675731(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.0770e-01 1.W63 C = 181.0420709(D), Expected = 176.12, Std = 2.0100, ChiSquare = 1.4334e-02 1.W63 CA = 61.80307079(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.0831e-01 1.W63 CB = 28.92705708(D), Expected = 30.01, Std = 2.0100, ChiSquare = 5.9004e-01 1.W63 H = 8.708898098(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.9594e-01 1.W63 HE1 = 8.776015444(D), Expected = 10.08, Std = 0.6600, ChiSquare = 4.8185e-02 1.W63 N = 121.3405225(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.3527e-01 1.W63 NE1 = 126.5065465(D), Expected = 129.32, Std = 2.1100, ChiSquare = 1.8240e-01 1.V64 C = 177.4124665(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.4547e-01 1.V64 CA = 64.90341057(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.9875e-01 1.V64 CB = 31.39575668(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.5604e-01 1.V64 CG1 = 22.01740991(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.9816e-01 1.V64 CG2 = 22.20566712(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.4438e-01 1.V64 H = 9.192745395(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.7786e-01 1.V64 HG11 = 0.9244135697(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1651e-01 1.V64 HG12 = 0.9244135697(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1651e-01 1.V64 HG13 = 0.9244135697(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.1651e-01 1.V64 HG21 = 1.167623417(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8920e-01 1.V64 HG22 = 1.167623417(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8920e-01 1.V64 HG23 = 1.167623417(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8920e-01 1.V64 N = 119.6207822(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.3790e-01 1.G65 C = 174.8009218(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.2048e-01 1.G65 CA = 47.03784351(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.0782e-01 1.G65 H = 8.448292763(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.5559e-01 1.G65 N = 109.5337112(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.7191e-01 1.V66 C = 178.2534724(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.6574e-01 1.V66 CA = 65.97094351(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.2356e-01 1.V66 CB = 29.36661179(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.0246e-02 1.V66 CG1 = 22.02137897(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.9600e-01 1.V66 CG2 = 23.55668008(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.4096e-01 1.V66 H = 8.582167081(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6279e-01 1.V66 HG11 = 0.9022136607(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8121e-01 1.V66 HG12 = 0.9022136607(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8121e-01 1.V66 HG13 = 0.9022136607(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.8121e-01 1.V66 HG21 = 1.045830683(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7996e-01 1.V66 HG22 = 1.045830683(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7996e-01 1.V66 HG23 = 1.045830683(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.7996e-01 1.V66 N = 118.215967(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.1954e-01 1.G67 C = 174.3140236(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.1329e-01 1.G67 CA = 47.06177984(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.0144e-01 1.G67 H = 7.000580027(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0829e-02 1.G67 N = 105.8771031(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.2705e-01 1.I68 C = 179.0059514(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.0023e-01 1.I68 CA = 66.20583995(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.6370e-02 1.I68 CB = 37.62598141(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.1916e-01 1.I68 CD1 = 13.04991653(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.1996e-01 1.I68 H = 8.757977511(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.8211e-01 1.I68 HD11 = 0.914060322(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1961e-01 1.I68 HD12 = 0.914060322(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1961e-01 1.I68 HD13 = 0.914060322(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.1961e-01 1.I68 N = 121.0434341(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.2247e-01 1.V69 C = 177.6780473(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.7873e-01 1.V69 CA = 66.87518102(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2521e-01 1.V69 CB = 30.94430613(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.1848e-01 1.V69 CG1 = 20.43089457(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.3612e-01 1.V69 CG2 = 21.9801336(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.4435e-01 1.V69 H = 7.466145682(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.1883e-01 1.V69 HG11 = 0.871313982(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7375e-01 1.V69 HG12 = 0.871313982(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7375e-01 1.V69 HG13 = 0.871313982(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.7375e-01 1.V69 HG21 = 1.097580714(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8788e-01 1.V69 HG22 = 1.097580714(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8788e-01 1.V69 HG23 = 1.097580714(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.8788e-01 1.V69 N = 119.5648506(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.2863e-01 1.L70 C = 179.3600591(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.3131e-01 1.L70 CA = 57.75958505(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1514e-01 1.L70 CB = 41.12815574(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.2958e-01 1.L70 CD1 = 24.87915757(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2027e-01 1.L70 CD2 = 21.61959468(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.5282e-01 1.L70 H = 8.5751844(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.9538e-01 1.L70 HD11 = 0.7558844221(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8323e-01 1.L70 HD12 = 0.7558844221(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8323e-01 1.L70 HD13 = 0.7558844221(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8323e-01 1.L70 HD21 = 0.7637931487(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0723e-01 1.L70 HD22 = 0.7637931487(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0723e-01 1.L70 HD23 = 0.7637931487(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0723e-01 1.L70 N = 118.0981376(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.3476e-01 1.I71 C = 179.537113(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.4811e-02 1.I71 CA = 65.58128167(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3839e-01 1.I71 CB = 37.22539537(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.8684e-01 1.I71 CD1 = 12.47238255(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.6636e-01 1.I71 H = 9.032283445(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.6860e-01 1.I71 HD11 = 0.06212650264(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.3122e-02 1.I71 HD12 = 0.06212650264(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.3122e-02 1.I71 HD13 = 0.06212650264(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.3122e-02 1.I71 N = 119.7952539(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.9731e-01 1.S72 C = 176.5714606(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.5656e-01 1.S72 CA = 63.07388737(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.5437e-02 1.S72 CB = 62.06265436(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.4044e-01 1.S72 H = 7.866004948(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.8287e-01 1.S72 N = 118.4650638(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3476e-01 1.L73 C = 178.3862628(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.8070e-01 1.L73 CA = 58.14106207(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3657e-01 1.L73 CB = 41.497116(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6546e-01 1.L73 CD1 = 24.49816198(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.8904e-01 1.L73 CD2 = 23.17811398(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.0804e-01 1.L73 H = 8.359620999(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4194e-01 1.L73 HD11 = 0.8489189283(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2388e-01 1.L73 HD12 = 0.8489189283(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2388e-01 1.L73 HD13 = 0.8489189283(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2388e-01 1.L73 HD21 = 0.8470482521(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8650e-01 1.L73 HD22 = 0.8470482521(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8650e-01 1.L73 HD23 = 0.8470482521(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8650e-01 1.L73 N = 123.9118784(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9880e-01 1.L74 C = 179.0944783(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.8784e-01 1.L74 CA = 58.01867671(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6011e-01 1.L74 CB = 40.33114145(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.9253e-01 1.L74 CD1 = 24.2549602(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.6992e-01 1.L74 CD2 = 23.2541273(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.3967e-01 1.L74 H = 8.637144741(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3107e-01 1.L74 HD11 = 0.7298198896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4255e-01 1.L74 HD12 = 0.7298198896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4255e-01 1.L74 HD13 = 0.7298198896(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.4255e-01 1.L74 HD21 = 0.7570104222(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2579e-01 1.L74 HD22 = 0.7570104222(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2579e-01 1.L74 HD23 = 0.7570104222(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2579e-01 1.L74 N = 119.1697955(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.9032e-01 1.S75 C = 176.7927779(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.0650e-01 1.S75 CA = 62.73492243(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2431e-02 1.S75 H = 8.24404622(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5141e-01 1.S75 N = 115.223981(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.6417e-01 1.W76 C = 177.7223108(D), Expected = 176.12, Std = 2.0100, ChiSquare = 4.2535e-01 1.W76 CA = 59.20962545(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.4809e-01 1.W76 CB = 28.02366746(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.2304e-01 1.W76 H = 7.785385473(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.2298e-01 1.W76 HE1 = 10.43801227(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.8751e-01 1.W76 N = 125.0546636(D), Expected = 121.68, Std = 4.1800, ChiSquare = 4.1947e-01 1.W76 NE1 = 130.8177722(D), Expected = 129.32, Std = 2.1100, ChiSquare = 4.7780e-01 1.G77 C = 173.7385985(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.4428e-01 1.G77 CA = 47.03058709(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.0978e-01 1.G77 H = 8.205987411(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.4869e-01 1.G77 N = 103.9436572(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.3896e-01 1.F78 C = 176.615724(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.4793e-01 1.F78 CA = 58.55811519(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.5242e-01 1.F78 CB = 38.12080757(D), Expected = 39.99, Std = 2.0900, ChiSquare = 3.7113e-01 1.F78 H = 8.471723229(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.7669e-01 1.F78 N = 114.4540865(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.5145e-01 1.F79 C = 176.5714606(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.6284e-01 1.F79 CA = 55.24400594(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.6981e-01 1.F79 CB = 38.88765747(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.9789e-01 1.F79 H = 6.827580843(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.3307e-02 1.F79 N = 112.3306324(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.2085e-02 1.G80 C = 175.0665026(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.2449e-01 1.G80 CA = 46.39623992(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.3493e-01 1.G80 H = 7.469945832(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.8578e-01 1.G80 N = 108.8335676(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2888e-01 1.Q81 C = 174.1369698(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.6512e-01 1.Q81 CA = 55.24400594(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.3551e-01 1.Q81 CB = 25.40764494(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.7689e-02 1.Q81 H = 7.693427868(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.7213e-01 1.Q81 N = 119.5564504(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.2618e-01 1.R82 C = 175.2435565(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.6556e-01 1.R82 CA = 55.36615919(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.4337e-01 1.R82 CB = 29.80169309(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.2351e-01 1.R82 H = 7.757339192(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.2880e-01 1.R82 N = 125.8241213(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.7217e-01 1.L83 C = 174.8451853(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7870e-01 1.L83 CA = 52.81254056(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8748e-01 1.L83 CB = 43.03082522(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.0141e-01 1.L83 CD1 = 25.24667201(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.4046e-01 1.L83 CD2 = 21.37230645(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.1523e-01 1.L83 H = 6.475173084(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.9395e-03 1.L83 HD11 = 0.8986351284(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9553e-01 1.L83 HD12 = 0.8986351284(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9553e-01 1.L83 HD13 = 0.8986351284(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.9553e-01 1.L83 HD21 = 0.7884482029(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4027e-01 1.L83 HD22 = 0.7884482029(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4027e-01 1.L83 HD23 = 0.7884482029(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4027e-01 1.L83 N = 122.7643727(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1662e-01 1.D84 C = 175.4495136(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.8704e-01 1.D84 CA = 51.01586997(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.0309e-02 1.D84 CB = 41.07898955(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.0224e-01 1.D84 H = 7.480774144(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.5280e-01 1.D84 N = 119.0568892(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.7981e-01 1.L85 CA = 59.31554429(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2741e-02 1.L85 CB = 37.98693527(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1476e-02 1.L85 CD1 = 23.25752733(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.5768e-01 1.L85 CD2 = 24.1829408(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.3767e-01 1.L85 H = 8.737272417(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.3514e-01 1.L85 HD11 = 0.9748977201(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2186e-01 1.L85 HD12 = 0.9748977201(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2186e-01 1.L85 HD13 = 0.9748977201(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2186e-01 1.L85 HD21 = 0.9384288951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7231e-01 1.L85 HD22 = 0.9384288951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7231e-01 1.L85 HD23 = 0.9384288951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7231e-01 1.L85 N = 118.5746462(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9957e-01 1.P86 C = 177.6207651(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.6417e-01 1.P86 CA = 66.28413876(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.1954e-02 1.P86 CB = 30.45434914(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.3691e-01 1.A87 C = 179.1387418(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.1138e-01 1.A87 CA = 55.32230475(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.7039e-01 1.A87 CB = 17.87540953(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.3526e-01 1.A87 H = 7.542439865(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.7311e-01 1.A87 HB1 = 1.717470839(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5755e-01 1.A87 HB2 = 1.717470839(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5755e-01 1.A87 HB3 = 1.717470839(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5755e-01 1.A87 N = 117.4312689(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.0141e-01 1.I88 CD1 = 12.44760668(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.5636e-01 1.I88 H = 8.251061872(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.6606e-01 1.I88 HD11 = 0.7814403185(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2649e-01 1.I88 HD12 = 0.7814403185(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2649e-01 1.I88 HD13 = 0.7814403185(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.2649e-01 1.I88 N = 118.2822155(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.5780e-01 1.I89 C = 178.3862628(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8651e-01 1.I89 CA = 64.32852564(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1040e-01 1.I89 CB = 36.09868936(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.1016e-01 1.I89 CD1 = 11.49208626(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.4587e-01 1.I89 H = 8.772903383(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.6854e-01 1.I89 HD11 = 0.729706215(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6391e-01 1.I89 HD12 = 0.729706215(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6391e-01 1.I89 HD13 = 0.729706215(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6391e-01 1.I89 N = 119.2984665(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.1354e-01 1.G90 C = 175.6861912(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.3401e-01 1.G90 CA = 47.57866085(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.6276e-02 1.G90 H = 8.836193697(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.3612e-01 1.G90 N = 107.4616383(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.6825e-01 1.M91 C = 178.4305263(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.8157e-01 1.M91 CA = 59.6229647(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.1518e-01 1.M91 CB = 32.76706234(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.2072e-01 1.M91 H = 8.628004915(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.3965e-01 1.M91 N = 120.6579411(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.7360e-01 1.M92 C = 178.2092089(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.3159e-01 1.M92 CA = 59.18038305(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.6856e-01 1.M92 CB = 31.66876115(D), Expected = 32.99, Std = 2.2400, ChiSquare = 5.5530e-01 1.M92 H = 8.576782767(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.9752e-01 1.M92 N = 120.0587443(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.9301e-01 1.L93 C = 178.7403705(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7668e-01 1.L93 CA = 58.32554191(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0401e-01 1.L93 CB = 39.41859943(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.2405e-01 1.L93 CD1 = 25.27083411(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.2901e-01 1.L93 CD2 = 22.27469728(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.9635e-01 1.L93 H = 8.254411783(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.7004e-01 1.L93 HD11 = 0.7414771766(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7572e-01 1.L93 HD12 = 0.7414771766(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7572e-01 1.L93 HD13 = 0.7414771766(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7572e-01 1.L93 HD21 = 0.7505275199(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.4357e-01 1.L93 HD22 = 0.7505275199(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.4357e-01 1.L93 HD23 = 0.7505275199(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.4357e-01 1.L93 N = 120.4573546(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.1911e-01 1.I94 C = 177.7223108(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2948e-01 1.I94 CA = 65.47724999(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4902e-01 1.I94 CB = 37.51267514(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.8017e-01 1.I94 CD1 = 13.68620676(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.7807e-01 1.I94 H = 7.956213287(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.3396e-01 1.I94 HD11 = 0.6981371531(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.5013e-01 1.I94 HD12 = 0.6981371531(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.5013e-01 1.I94 HD13 = 0.6981371531(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.5013e-01 1.I94 N = 118.5836548(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.0156e-01 1.C95 C = 176.5271971(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.4610e-01 1.C95 CA = 64.42457504(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.5884e-02 1.C95 CB = 26.22839105(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.9747e-01 1.C95 H = 8.424247115(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.5923e-01 1.C95 N = 116.8423231(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.7327e-01 1.A96 C = 179.0059514(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.5228e-01 1.A96 CA = 54.93081068(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6576e-01 1.A96 CB = 17.0706903(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.8927e-01 1.A96 H = 8.800449208(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.1695e-01 1.A96 HB1 = 1.409139859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2007e-01 1.A96 HB2 = 1.409139859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2007e-01 1.A96 HB3 = 1.409139859(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2007e-01 1.A96 N = 120.0761775(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.7298e-01 1.G97 C = 175.1107661(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.0927e-01 1.G97 CA = 48.39285969(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.3160e-02 1.G97 H = 8.540379717(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.4619e-01 1.G97 N = 105.670914(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0144e-01 1.V98 C = 178.5633167(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.2135e-01 1.V98 CA = 66.76595281(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3489e-01 1.V98 CB = 30.74591399(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.6768e-01 1.V98 CG1 = 20.49424165(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.6406e-01 1.V98 CG2 = 22.05670767(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.0955e-01 1.V98 H = 8.331466517(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5065e-01 1.V98 HG11 = 0.9149146296(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4397e-01 1.V98 HG12 = 0.9149146296(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4397e-01 1.V98 HG13 = 0.9149146296(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.4397e-01 1.V98 HG21 = 1.061055507(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5116e-01 1.V98 HG22 = 1.061055507(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5116e-01 1.V98 HG23 = 1.061055507(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.5116e-01 1.V98 N = 120.6396629(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.1225e-01 1.L99 C = 178.187979(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4515e-01 1.L99 CA = 58.55073549(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.6884e-01 1.L99 CB = 40.63658074(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.7340e-01 1.L99 CD1 = 24.1861785(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.3707e-01 1.L99 CD2 = 23.33761938(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.7518e-01 1.L99 H = 8.117857523(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.6302e-01 1.L99 HD11 = 0.8561692869(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0456e-01 1.L99 HD12 = 0.8561692869(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0456e-01 1.L99 HD13 = 0.8561692869(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.0456e-01 1.L99 HD21 = 0.8299635985(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3032e-01 1.L99 HD22 = 0.8299635985(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3032e-01 1.L99 HD23 = 0.8299635985(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3032e-01 1.L99 N = 120.5079421(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2883e-01 1.I100 C = 177.6780473(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4104e-01 1.I100 CA = 65.82132712(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1609e-01 1.I100 CB = 37.61074193(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.1385e-01 1.I100 CD1 = 13.0624425(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.2580e-01 1.I100 H = 8.437699666(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.1661e-01 1.I100 HD11 = 0.7015833318(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4067e-01 1.I100 HD12 = 0.7015833318(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4067e-01 1.I100 HD13 = 0.7015833318(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.4067e-01 1.I100 N = 119.2941738(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.1283e-01 1.I101 C = 176.704251(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.5638e-01 1.I101 CA = 65.61734063(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3484e-01 1.I101 CB = 38.09080943(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.8953e-01 1.I101 CD1 = 13.34872679(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.6119e-01 1.I101 H = 8.020861122(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0314e-01 1.I101 HD11 = 0.728960529(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6593e-01 1.I101 HD12 = 0.728960529(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6593e-01 1.I101 HD13 = 0.728960529(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.6593e-01 1.I101 N = 117.7441889(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.8530e-01 1.N102 C = 175.8632451(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.4033e-01 1.N102 CA = 56.34018934(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.3637e-01 1.N102 CB = 39.90763193(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.7122e-01 1.N102 H = 7.44065875(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.5343e-01 1.N102 N = 114.23103(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.4362e-01 1.L103 C = 177.5452569(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.7915e-01 1.L103 CA = 56.06614349(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.3409e-01 1.L103 CB = 41.74302957(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.6297e-01 1.L103 CD1 = 24.80077826(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.5948e-01 1.L103 CD2 = 23.30643547(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.6183e-01 1.L103 H = 8.352400378(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5064e-01 1.L103 HD11 = 0.846929985(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2921e-01 1.L103 HD12 = 0.846929985(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2921e-01 1.L103 HD13 = 0.846929985(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2921e-01 1.L103 HD21 = 0.8288472805(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3321e-01 1.L103 HD22 = 0.8288472805(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3321e-01 1.L103 HD23 = 0.8288472805(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3321e-01 1.L103 N = 115.4005485(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7667e-02 1.L104 C = 176.6599875(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.6763e-01 1.L104 CA = 54.38271898(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.6132e-01 1.L104 CB = 42.4734736(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3071e-01 1.L104 CD1 = 25.07311019(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.2425e-01 1.L104 CD2 = 22.31273274(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.0682e-01 1.L104 H = 7.64784078(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7045e-01 1.L104 HD11 = 0.9065839807(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7601e-01 1.L104 HD12 = 0.9065839807(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7601e-01 1.L104 HD13 = 0.9065839807(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7601e-01 1.L104 HD21 = 0.8801874202(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0454e-01 1.L104 HD22 = 0.8801874202(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0454e-01 1.L104 HD23 = 0.8801874202(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0454e-01 1.L104 N = 114.7039747(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.6524e-02 1.S105 C = 175.28782(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.9782e-01 1.S105 CA = 57.71041859(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.2575e-01 1.S105 CB = 63.39073441(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.8214e-01 1.S105 H = 7.104344471(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.6301e-02 1.S105 N = 112.6831303(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.0686e-01 1.R106 C = 176.4386702(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.8873e-01 1.R106 CA = 55.31283698(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.2817e-01 1.R106 CB = 30.01861804(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.0964e-01 1.R106 H = 9.296303393(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3337e-02 1.R106 N = 127.1156452(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.6124e-02 1.S107 C = 174.2254967(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.1859e-01 1.S107 CA = 58.45425733(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.9785e-01 1.S107 CB = 63.2579264(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.1417e-01 1.S107 H = 8.379402216(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6621e-01 1.S107 N = 117.1273887(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0976e-01 1.T108 CA = 59.1884829(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.4181e-01 1.T108 CB = 69.40433483(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.4164e-01 1.T108 CG2 = 21.30621317(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.2616e-01 1.T108 H = 7.804914569(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.8283e-01 1.T108 HG21 = 1.248205894(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3803e-01 1.T108 HG22 = 1.248205894(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3803e-01 1.T108 HG23 = 1.248205894(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3803e-01 1.T108 N = 117.21795(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.0505e-01 1.P109 C = 175.8672518(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.5882e-01 1.P109 CA = 63.09401632(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.7662e-01 1.P109 CB = 31.09342653(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.2142e-01 1.H110 CA = 56.72926908(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.2782e-01 1.H110 CB = 29.88287712(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.6303e-01 1.H110 H = 7.903251782(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.2045e-01 1.H110 N = 123.730463(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.1244e-01