Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 52.904(D) CB :: 19.222(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.331 HB1 :: 1.377 HB2 :: 1.377 HB3 :: 1.377 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.21 N 0.11 F 0.09 K 0.09 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> CA :: 54.277 CB :: 41.062 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.462(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 :: 119.661(D) Ave N Shift Values>> N :: 120.65(3.86) 1.C4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.53 C 0.45 C Shift Assignments>> C :: 178.514 CA :: 58.049(D) CB :: 41.193(D) CG :: 27.259 CD1 :: 23.622(D) CD2 :: 23.622(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>> HA :: 4.052(D) HB2 :: 1.667(D) HB3 :: 1.514(D) HG :: 1.623 HD11 :: 0.683(D) HD12 :: 0.683(D) HD13 :: 0.683(D) HD21 :: 0.683(D) HD22 :: 0.683(D) HD23 :: 0.683(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) 1.N6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.4 D 0.18 Y 0.11 F 0.11 C 0.1 L 0.06 C Shift Assignments>> C :: 175.964 CA :: 54.096(D) CB :: 38.883(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 :: 7.853(D) HA :: 4.835(D) HB2 :: 2.968(D) HB3 :: 2.968(D) HD21 :: 7.933 HD22 :: 6.957 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 113.819(D) ND2 :: 113.668 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 59.908(D) CB :: 64.395(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.023(D) HA :: 4.518 HB2 :: 4.099 HB3 :: 3.949 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.357(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.49 Y 0.29 C 0.14 G 0.06 C Shift Assignments>> C :: 175.522 CA :: 58.064(D) CB :: 43.053(D) CD1 :: 131.600 CD2 :: 131.587 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 :: 7.731(D) HA :: 4.962 HB2 :: 2.716(D) HB3 :: 3.091(D) HD1 :: 6.976(D) HD2 :: 6.976(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.037(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 173.301 CA :: 61.420(D) CB :: 71.388(D) CG2 :: 22.067(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 :: 8.929(D) HA :: 4.654(D) HB :: 4.061(D) HG21 :: 1.217(D) HG22 :: 1.217(D) HG23 :: 1.217(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 :: 116.535(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.96 C 0.02 HN Overlap>> 1.Q49 1.Q49 C Shift Assignments>> C :: 178.305 CA :: 52.871(D) CB :: 19.324(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.907(D) HA :: 4.315(D) HB1 :: 1.377(D) HB2 :: 1.377(D) HB3 :: 1.377(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.359(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.57 L 0.21 R 0.09 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> CA :: 44.611 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.978(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.331(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.466 CA :: 64.484(D) CB :: 31.735(D) CG :: 27.557(D) CD :: 51.343(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.324(D) HB2 :: 2.368 HB3 :: 1.994 HG2 :: 2.328(D) HG3 :: 2.163(D) HD2 :: 4.036(D) HD3 :: 3.781(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.555 CA :: 45.541(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.402(D) HA2 :: 4.308(D) HA3 :: 4.183(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.688(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.42 Y 0.32 C 0.25 C Shift Assignments>> C :: 175.146 CA :: 58.282(D) CB :: 38.699(D) CD1 :: 131.400 CD2 :: 131.393 CE1 :: 131.233 CE2 :: 131.220 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 :: 7.957(D) HA :: 4.751 HB2 :: 2.717(D) HB3 :: 2.728(D) HD1 :: 6.781 HD2 :: 6.784 HE1 :: 6.857 HE2 :: 6.857 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 :: 122.491(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.76 V 0.22 C Shift Assignments>> C :: 174.937 CA :: 59.708(D) CB :: 36.432(D) CG1 :: 21.739(D) CG2 :: 20.177(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 :: 7.994(D) HA :: 5.085(D) HB :: 1.964(D) HG11 :: 0.854(D) HG12 :: 0.854(D) HG13 :: 0.854(D) HG21 :: 0.837(D) HG22 :: 0.837(D) HG23 :: 0.837(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 :: 121.128(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 C 0.31 G 0.18 R 0.16 C Shift Assignments>> C :: 175.278 CA :: 56.288(D) CB :: 44.118(D) CG :: 27.558(D) CD1 :: 26.309(D) CD2 :: 25.578(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 :: 7.572(D) HA :: 3.316(D) HB2 :: 1.635(D) HB3 :: 1.635(D) HG :: 1.604(D) HD11 :: 1.211(D) HD12 :: 1.211(D) HD13 :: 1.211(D) HD21 :: 0.818(D) HD22 :: 0.818(D) HD23 :: 0.818(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 :: 124.386(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.38 D 0.33 L 0.11 C 0.06 F 0.04 Y 0.03 K 0.01 C Shift Assignments>> C :: 177.801 CA :: 51.721 CB :: 40.398 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.552(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 :: 126.746(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.002 CA :: 67.785 CB :: 67.919(D) CG2 :: 22.239(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>> HA :: 3.882 HB :: 3.259 HG21 :: 0.866 HG22 :: 0.866 HG23 :: 0.866 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) 1.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 Q 0.22 K 0.2 R 0.08 E 0.04 I 0.04 C Shift Assignments>> C :: 178.901 CA :: 59.416(D) CB :: 27.924(D) CG :: 33.853 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.447(D) HA :: 3.877(D) HB2 :: 1.992(D) HB3 :: 2.285(D) HG2 :: 2.295 HG3 :: 2.295 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.804(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 C 0.03 I 0.02 C Shift Assignments>> C :: 176.777 CA :: 54.324(D) CB :: 18.620(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.791(D) HA :: 3.957(D) HB1 :: 1.117(D) HB2 :: 1.117(D) HB3 :: 1.117(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.267(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.875 CA :: 62.970(D) CB :: 61.330(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.785(D) HA :: 4.061(D) HB2 :: 3.922 HB3 :: 3.514 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 :: 113.339(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V23 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 :: 176.384 CA :: 65.731(D) CB :: 31.489(D) CG1 :: 21.812(D) CG2 :: 20.684(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 :: 8.572(D) HA :: 4.076(D) HB :: 2.037(D) HG11 :: 0.934(D) HG12 :: 0.934(D) HG13 :: 0.934(D) HG21 :: 0.928(D) HG22 :: 0.928(D) HG23 :: 0.928(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.140(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.R101 1.R101 C Shift Assignments>> C :: 174.101 CA :: 61.627(D) CB :: 62.873 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.951(D) HA :: 4.229(D) HB2 :: 3.895(D) HB3 :: 4.200(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 :: 116.704(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 N 0.32 L 0.13 C 0.05 F 0.05 Y 0.04 K 0.01 C Shift Assignments>> C :: 174.332 CA :: 52.439(D) CB :: 40.467(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 :: 7.131(D) HA :: 4.802(D) HB2 :: 3.034(D) HB3 :: 2.657(D) HD21 :: 7.112 HD22 :: 7.977 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.576(D) ND2 :: 113.095 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 L 0.22 R 0.11 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.710 CA :: 44.549(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.338(D) HA2 :: 3.926(D) HA3 :: 3.212(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.925(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 C 0.03 L 0.02 C Shift Assignments>> C :: 175.896 CA :: 52.673(D) CB :: 20.056(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.032(D) HA :: 4.172(D) HB1 :: 0.942(D) HB2 :: 0.942(D) HB3 :: 0.942(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.942(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.85 C 0.14 C Shift Assignments>> C :: 173.339 CA :: 61.545(D) CB :: 71.319(D) CG2 :: 21.800(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 :: 8.530(D) HA :: 4.678(D) HB :: 4.062 HG21 :: 1.200(D) HG22 :: 1.200(D) HG23 :: 1.200(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.423(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.4 Y 0.34 C 0.24 HN Overlap>> 1.A54 1.A54 C Shift Assignments>> C :: 174.623 CA :: 57.616(D) CB :: 38.675(D) CD1 :: 131.138 CD2 :: 131.131 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.146(D) HA :: 4.604(D) HB2 :: 3.143(D) HB3 :: 3.556(D) HD1 :: 7.283(D) HD2 :: 7.283(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 :: 128.180(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.42 C 0.38 R 0.12 A 0.04 G 0.01 C Shift Assignments>> C :: 176.339 CA :: 55.983(D) CB :: 42.330(D) CG :: 26.535 CD1 :: 22.421(D) CD2 :: 26.399(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 :: 8.635(D) HA :: 4.351(D) HB2 :: 1.656(D) HB3 :: 1.656(D) HG :: 1.582 HD11 :: 0.949(D) HD12 :: 0.949(D) HD13 :: 0.949(D) HD21 :: 0.615(D) HD22 :: 0.615(D) HD23 :: 0.615(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 :: 127.849(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.73 E 0.25 Q 0.01 C Shift Assignments>> C :: 174.734 CA :: 56.353(D) CB :: 33.207(D) CG :: 36.384 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 :: 7.252(D) HA :: 4.408(D) HB2 :: 2.156(D) HB3 :: 2.156(D) HG2 :: 2.144 HG3 :: 2.144 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.131(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 C Shift Assignments>> C :: 171.968 CA :: 54.061 CB :: 64.074 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.033(D) HA :: 5.561 HB2 :: 3.956 HB3 :: 3.956 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 :: 118.016(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> CA :: 62.600(D) CB :: 32.410(D) CG :: 26.977 CD :: 50.700(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.579 HB2 :: 2.310(D) HB3 :: 2.310(D) HG2 :: 1.851 HG3 :: 1.742 HD2 :: 3.691(D) HD3 :: 3.691(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.83 C 0.15 S 0.01 C Shift Assignments>> C :: 174.494 CA :: 61.453(D) CB :: 67.797(D) CG2 :: 21.613(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 :: 8.670(D) HA :: 4.342(D) HB :: 4.202 HG21 :: 1.207(D) HG22 :: 1.207(D) HG23 :: 1.207(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 :: 118.079(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.89 V 0.08 C Shift Assignments>> C :: 175.518 CA :: 59.114(D) CB :: 34.595(D) CG1 :: 18.368 CG2 :: 22.104 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 :: 7.448(D) HA :: 4.607(D) HB :: 2.199 HG11 :: 0.576 HG12 :: 0.576 HG13 :: 0.576 HG21 :: 0.755 HG22 :: 0.755 HG23 :: 0.755 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 :: 117.395(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.46 C 0.39 K 0.1 G 0.03 C Shift Assignments>> C :: 176.992 CA :: 56.385(D) CB :: 31.602(D) CG :: 26.894(D) CD :: 43.026(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.710(D) HA :: 4.521(D) HB2 :: 2.069(D) HB3 :: 2.069(D) HG2 :: 1.750(D) HG3 :: 1.750(D) HD2 :: 3.196(D) HD3 :: 3.196(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 :: 117.852(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.R37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.43 C 0.35 G 0.13 K 0.07 C Shift Assignments>> C :: 177.379 CA :: 53.684(D) CB :: 33.041(D) CG :: 26.789(D) CD :: 43.399(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 :: 7.292(D) HA :: 5.322(D) HB2 :: 2.122(D) HB3 :: 2.122(D) HG2 :: 1.671(D) HG3 :: 1.764(D) HD2 :: 3.262(D) HD3 :: 3.262(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 :: 117.035(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.G38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.61 A 0.15 G 0.08 N 0.06 C 0.04 D 0.01 C Shift Assignments>> C :: 176.940 CA :: 48.672(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.255(D) HA2 :: 3.490(D) HA3 :: 4.167(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.911(D) Ave N Shift Values>> N :: 109.67(3.87) 1.W39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.55 C 0.44 C Shift Assignments>> C :: 178.272 CA :: 60.045(D) CB :: 29.217(D) CD1 :: 127.478 CE3 :: 120.376 CZ2 :: 114.670 CZ3 :: 121.718 CH2 :: 124.592 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 :: 9.963(D) HA :: 4.167(D) HB2 :: 3.042(D) HB3 :: 3.129(D) HD1 :: 7.094(D) HE1 :: 9.969(D) HE3 :: 7.252 HZ2 :: 7.392(D) HZ3 :: 6.868 HH2 :: 7.196 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 :: 121.810(D) NE1 :: 128.338(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 Y 0.2 L 0.15 D 0.13 K 0.1 C 0.09 I 0.03 N 0.02 C Shift Assignments>> C :: 178.803 CA :: 57.054(D) CB :: 40.733(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 :: 6.934(D) HA :: 4.393(D) HB2 :: 2.833(D) HB3 :: 2.833(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.400(D) Ave N Shift Values>> N :: 120.65(3.86) 1.C41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 Y 0.23 E 0.18 F 0.16 I 0.07 N 0.04 D 0.01 K 0.01 L 0.01 C Shift Assignments>> C :: 174.956 CA :: 57.147(D) CB :: 37.485(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.603(D) HA :: 4.250(D) HB2 :: 2.635(D) HB3 :: 3.111(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 :: 122.454(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 177.413 CA :: 66.976(D) CB :: 30.242(D) CG1 :: 21.782(D) CG2 :: 20.763(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 :: 7.192(D) HA :: 2.458(D) HB :: 1.392(D) HG11 :: -0.297(S) HG12 :: -0.297(S) HG13 :: -0.297(S) HG21 :: -0.313(S) HG22 :: -0.313(S) HG23 :: -0.313(S) 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 :: 119.192(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 R 0.32 G 0.07 K 0.07 C Shift Assignments>> C :: 178.677 CA :: 59.955(D) CB :: 29.791(D) CG :: 28.530(D) CD :: 43.250(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 :: 7.971(D) HA :: 3.680(D) HB2 :: 1.690 HB3 :: 1.690 HG2 :: 1.498(D) HG3 :: 1.498(D) HD2 :: 3.143(D) HD3 :: 3.143(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.185(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.A44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 I 0.03 C 0.03 C Shift Assignments>> C :: 177.416 CA :: 54.254(D) CB :: 17.436(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.453(D) HA :: 4.075(D) HB1 :: 1.438(D) HB2 :: 1.438(D) HB3 :: 1.438(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.815(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 C 0.23 F 0.19 E 0.14 I 0.1 N 0.02 D 0.01 L 0.01 C Shift Assignments>> C :: 176.654 CA :: 57.695(D) CB :: 37.704(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.944(D) HA :: 4.371(D) HB2 :: 3.115(D) HB3 :: 2.999(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 :: 120.380(D) Ave N Shift Values>> N :: 120.17(4.64) 1.C46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 F 0.19 Y 0.14 R 0.12 L 0.12 C 0.09 I 0.04 D 0.03 C Shift Assignments>> C :: 175.628 CA :: 58.706(D) CB :: 42.149(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.315(D) HA :: 4.404(D) HB2 :: 3.456(D) HB3 :: 3.374(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 :: 116.270(D) Ave N Shift Values>> N :: 120.17(4.64) 1.T47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 173.606 CA :: 61.402(D) CB :: 69.046(D) CG2 :: 21.509(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 :: 7.445(D) HA :: 4.481(D) HB :: 4.553 HG21 :: 1.232(D) HG22 :: 1.232(D) HG23 :: 1.232(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 :: 107.283(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 173.493 CA :: 62.726(D) CB :: 69.704(D) CG2 :: 21.561(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 :: 7.553(D) HA :: 4.398(D) HB :: 4.040(D) HG21 :: 1.182(D) HG22 :: 1.182(D) HG23 :: 1.182(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 :: 121.432(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 Q 0.27 K 0.26 R 0.09 E 0.04 I 0.01 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 176.293 CA :: 58.040(D) CB :: 28.256(D) CG :: 33.649(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.812(D) HA :: 3.944(D) HB2 :: 2.030(D) HB3 :: 2.030(D) HG2 :: 2.402(D) HG3 :: 2.402(D) HE21 :: 6.885 HE22 :: 7.506 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 :: 129.410(D) NE2 :: 112.364 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.27 C 0.25 Y 0.14 N 0.14 F 0.09 K 0.02 I 0.02 D 0.01 C Shift Assignments>> C :: 172.260 CA :: 55.567(D) CB :: 36.837(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 :: 8.791(D) HA :: 4.199(D) HB2 :: 3.166(D) HB3 :: 3.293(D) HD21 :: 7.051 HD22 :: 7.526 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 :: 115.015(D) ND2 :: 113.849 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.34 L 0.18 F 0.12 K 0.09 C 0.08 Y 0.07 G 0.04 D 0.03 I 0.01 C Shift Assignments>> C :: 175.025 CA :: 58.148(D) CB :: 43.234(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.651(D) HA :: 4.101(D) HB2 :: 2.832(D) HB3 :: 2.832(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 :: 115.830(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 D 0.3 L 0.11 F 0.07 C 0.06 Y 0.06 C Shift Assignments>> C :: 171.892 CA :: 53.194(D) CB :: 39.948(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 :: 8.736(D) HA :: 5.133(D) HB2 :: 3.311(D) HB3 :: 2.811(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 :: 125.148(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 R 0.33 G 0.26 L 0.01 HN Overlap>> 1.R97 1.R97 C Shift Assignments>> C :: 173.084 CA :: 56.120(D) CB :: 44.328(D) CG :: 28.458 CD1 :: 28.789 CD2 :: 27.299 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.200(D) HA :: 5.486 HB2 :: 1.910 HB3 :: 1.643 HG :: 1.840 HD11 :: 1.200 HD12 :: 1.200 HD13 :: 1.200 HD21 :: 0.983 HD22 :: 0.983 HD23 :: 0.983 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 :: 120.898(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 C 0.03 L 0.02 HN Overlap>> 1.F29 1.F29 C Shift Assignments>> C :: 174.938 CA :: 49.747(D) CB :: 20.714(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.156(D) HA :: 5.440 HB1 :: 1.251(D) HB2 :: 1.251(D) HB3 :: 1.251(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.085(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.57 L 0.23 C 0.17 R 0.01 C Shift Assignments>> C :: 174.379 CA :: 53.853(D) CB :: 45.307(D) CG :: 27.676 CD1 :: 24.556(D) CD2 :: 25.978(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 :: 9.578(D) HA :: 5.142(D) HB2 :: 1.360(D) HB3 :: 1.360(D) HG :: 1.772 HD11 :: 1.177(D) HD12 :: 1.177(D) HD13 :: 1.177(D) HD21 :: 0.742(D) HD22 :: 0.742(D) HD23 :: 0.742(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 :: 128.723(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.74 V 0.24 A 0.01 C Shift Assignments>> C :: 173.660 CA :: 58.620(D) CB :: 34.273(D) CG1 :: 20.665(D) CG2 :: 23.399(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 :: 9.297(D) HA :: 5.528(D) HB :: 2.217(D) HG11 :: 0.951(D) HG12 :: 0.951(D) HG13 :: 0.951(D) HG21 :: 1.070(D) HG22 :: 1.070(D) HG23 :: 1.070(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 :: 119.417(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.57 E 0.28 Q 0.13 C Shift Assignments>> C :: 176.319 CA :: 54.101(D) CB :: 32.201(D) CG :: 35.367 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 :: 7.749(D) HA :: 3.865(D) HB2 :: 1.772 HB3 :: 1.595 HG2 :: 1.762 HG3 :: 1.271(S) 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 :: 124.427(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 L 0.38 A 0.08 G 0.03 C Shift Assignments>> C :: 176.593 CA :: 56.084(D) CB :: 42.391(D) CG :: 24.828 CD1 :: 22.402(D) CD2 :: 22.402(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 :: 8.323(D) HA :: 4.320(D) HB2 :: 1.490(D) HB3 :: 1.490(D) HD11 :: 0.840(D) HD12 :: 0.840(D) HD13 :: 0.840(D) HD21 :: 0.840(D) HD22 :: 0.840(D) HD23 :: 0.840(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 :: 127.294(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.19 Q 0.16 C 0.15 R 0.15 W 0.12 K 0.1 E 0.08 C Shift Assignments>> C :: 172.868 CA :: 53.406 CB :: 29.729 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.095(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.361(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 177.770 CA :: 64.485(D) CB :: 31.768(D) CG :: 27.245(D) CD :: 50.504(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.409(D) HB2 :: 2.340(D) HB3 :: 2.340(D) HG2 :: 2.025(D) HG3 :: 2.025(D) HD2 :: 3.539(D) HD3 :: 3.729(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.D61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 F 0.18 Y 0.16 N 0.14 L 0.13 C 0.1 I 0.01 K 0.01 C Shift Assignments>> C :: 176.749 CA :: 55.455(D) CB :: 39.888(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.638(D) HA :: 4.440(D) HB2 :: 2.712(D) HB3 :: 2.712(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.484(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.49 C 0.32 K 0.13 G 0.03 C Shift Assignments>> C :: 176.111 CA :: 55.265(D) CB :: 31.076(D) CG :: 27.415(D) CD :: 42.965(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 :: 7.905(D) HA :: 4.490(D) HB2 :: 2.038(D) HB3 :: 2.038(D) HG2 :: 1.629(D) HG3 :: 1.629(D) HD2 :: 3.203(D) HD3 :: 3.203(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 :: 117.895(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.G63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 L 0.22 R 0.11 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.949 CA :: 44.551(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.753(D) HA2 :: 4.400(D) HA3 :: 3.570(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.307(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.4 C 0.38 I 0.11 K 0.06 Q 0.03 C Shift Assignments>> C :: 177.045 CA :: 58.282(D) CB :: 29.673(D) CG :: 36.499 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.509(D) HA :: 4.091(D) HB2 :: 2.019 HB3 :: 2.019 HG2 :: 2.310 HG3 :: 2.310 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 :: 120.035(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 D 0.21 R 0.15 K 0.15 F 0.06 C 0.04 Y 0.04 N 0.02 C Shift Assignments>> C :: 175.089 CA :: 54.591(D) CB :: 42.432(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.916(D) HA :: 4.570(D) HB2 :: 2.537(D) HB3 :: 2.871(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.160(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 C 0.03 L 0.02 C Shift Assignments>> C :: 178.120 CA :: 53.259(D) CB :: 19.770(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.361(D) HA :: 4.527 HB1 :: 1.377(D) HB2 :: 1.377(D) HB3 :: 1.377(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.130(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.67 I 0.3 G 0.01 C Shift Assignments>> C :: 174.258 CA :: 59.512(D) CB :: 41.848(D) CG1 :: 24.412(D) CG2 :: 17.944(D) CD1 :: 14.787 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 :: 7.667(D) HA :: 4.886(D) HB :: 1.989 HG12 :: 1.088 HG13 :: 0.421 HG21 :: 0.688 HG22 :: 0.688 HG23 :: 0.688 HD11 :: 0.561 HD12 :: 0.561 HD13 :: 0.561 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 :: 113.780(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 L 0.03 C 0.03 C Shift Assignments>> C :: 176.984 CA :: 51.564(D) CB :: 20.582(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.904(D) HA :: 4.403 HB1 :: 1.159(D) HB2 :: 1.159(D) HB3 :: 1.159(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.673(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 A 0.2 C 0.13 K 0.06 C Shift Assignments>> C :: 174.138 CA :: 52.320(D) CB :: 22.983(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.182(D) HA :: 4.355(D) HB1 :: 1.308(D) HB2 :: 1.308(D) HB3 :: 1.308(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.486(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 N 0.22 L 0.16 F 0.1 Y 0.08 C 0.06 K 0.02 C Shift Assignments>> C :: 176.609 CA :: 53.949(D) CB :: 40.384(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.298(D) HA :: 5.331(D) HB2 :: 2.610(D) HB3 :: 2.874(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 :: 120.099(D) Ave N Shift Values>> N :: 120.17(4.64) 1.F71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.78 C 0.21 C Shift Assignments>> C :: 173.385 CA :: 56.254(D) CB :: 41.681(D) CD1 :: 132.009 CD2 :: 132.012 CE1 :: 131.419 CE2 :: 131.419 CZ :: 128.872 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.712(D) HA :: 5.199(D) HB2 :: 3.019(D) HB3 :: 3.019(D) HD1 :: 7.238(D) HD2 :: 7.238(D) HE1 :: 7.438 HE2 :: 7.436 HZ :: 7.082 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 :: 126.406(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.71 C 0.21 A 0.05 G 0.01 C Shift Assignments>> C :: 175.097 CA :: 53.904(D) CB :: 42.298(D) CG :: 26.483(D) CD1 :: 23.191(D) CD2 :: 23.191(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 :: 8.719(D) HA :: 5.166(D) HB2 :: 1.968(D) HB3 :: 1.968(D) HG :: 1.675(D) HD11 :: 0.858(D) HD12 :: 0.858(D) HD13 :: 0.858(D) HD21 :: 0.858(D) HD22 :: 0.858(D) HD23 :: 0.858(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 :: 122.119(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 I 0.44 C Shift Assignments>> C :: 173.825 CA :: 59.107(D) CB :: 41.510(D) CG1 :: 27.635(D) CG2 :: 18.409(D) CD1 :: 12.247(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 :: 8.986(D) HA :: 4.877(D) HB :: 2.076(D) HG12 :: 1.188(D) HG13 :: 1.188(D) HG21 :: 0.714(D) HG22 :: 0.714(D) HG23 :: 0.714(D) HD11 :: 0.573(D) HD12 :: 0.573(D) HD13 :: 0.573(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 :: 125.324(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.28 L 0.07 C 0.06 F 0.04 Y 0.03 C Shift Assignments>> C :: 176.098 CA :: 51.457(D) CB :: 39.918(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 :: 8.694(D) HA :: 5.390(D) HB2 :: 2.970(D) HB3 :: 3.165(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 :: 121.534(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C75 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.23 K 0.21 D 0.19 F 0.11 Y 0.08 R 0.05 C 0.05 N 0.02 C Shift Assignments>> C :: 173.195 CA :: 55.764(D) CB :: 41.707(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.668(S) HA :: 4.483(D) HB2 :: 3.007(D) HB3 :: 3.007(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 :: 122.779(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 G 0.28 C 0.17 A 0.05 C Shift Assignments>> C :: 176.743 CA :: 53.664(D) CB :: 44.234(D) CG :: 26.929(D) CD1 :: 23.169(D) CD2 :: 23.169(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 :: 8.256(D) HA :: 5.365(D) HB2 :: 2.030(D) HB3 :: 2.030(D) HG :: 1.614(D) HD11 :: 0.793(D) HD12 :: 0.793(D) HD13 :: 0.793(D) HD21 :: 0.793(D) HD22 :: 0.793(D) HD23 :: 0.793(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 :: 121.063(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Y77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.72 C 0.27 C Shift Assignments>> C :: 173.633 CA :: 57.888(D) CB :: 41.081(D) CD1 :: 133.194 CD2 :: 133.187 CE1 :: 118.427 CE2 :: 118.441 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 :: 8.990(D) HA :: 4.043(D) HB2 :: 2.843(D) HB3 :: 2.843(D) HD1 :: 7.197 HD2 :: 7.199 HE1 :: 6.841 HE2 :: 6.838 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.081(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 E 0.19 I 0.12 Q 0.1 K 0.06 R 0.03 C Shift Assignments>> C :: 174.835 CA :: 57.632(D) CB :: 26.895(D) CG :: 35.706(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.135(D) HA :: 3.550(D) HB2 :: 1.522(D) HB3 :: 1.756(D) HG2 :: 1.856(D) HG3 :: 1.856(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 :: 128.742(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 Q 0.23 K 0.13 E 0.1 R 0.07 I 0.05 C Shift Assignments>> C :: 174.627 CA :: 58.039(D) CB :: 27.328(D) CG :: 34.623 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.390(D) HA :: 3.721(D) HB2 :: 2.336(D) HB3 :: 2.336(D) HG2 :: 2.279 HG3 :: 2.279 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 :: 108.066(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 N 0.28 L 0.15 C 0.05 F 0.05 Y 0.03 K 0.03 C Shift Assignments>> C :: 173.713 CA :: 52.189(D) CB :: 40.801(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 :: 8.092(D) HA :: 5.034 HB2 :: 2.930(D) HB3 :: 2.709(D) HD21 :: 7.575 HD22 :: 6.983 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.528(D) ND2 :: 115.185 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.46 F 0.29 C 0.24 C Shift Assignments>> C :: 177.125 CA :: 58.413(D) CB :: 39.244(D) CD1 :: 132.860 CD2 :: 132.860 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.026(D) HA :: 5.037(D) HB2 :: 3.079(D) HB3 :: 3.280(D) HD1 :: 7.338 HD2 :: 7.338 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.680(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.87 V 0.12 C Shift Assignments>> C :: 175.886 CA :: 60.919(D) CB :: 33.194(D) CG1 :: 17.851 CG2 :: 21.930 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 :: 8.364(D) HA :: 4.569 HB :: 2.484 HG11 :: 0.403 HG12 :: 0.403 HG13 :: 0.403 HG21 :: 0.981 HG22 :: 0.981 HG23 :: 0.981 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 :: 119.455(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C83 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.37 L 0.29 R 0.15 C 0.06 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> C :: 170.569 CA :: 56.150(D) CB :: 44.617(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 5.390(S) HA :: 3.477(D) HB2 :: 1.938(D) HB3 :: 3.011(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 :: 116.130(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.5 C 0.42 R 0.04 A 0.01 G 0.01 C Shift Assignments>> C :: 176.853 CA :: 53.887(D) CB :: 35.642(D) CG :: 24.276(D) CD :: 28.686(D) CE :: 42.042 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.066(D) HA :: 4.561(D) HB2 :: 1.884(D) HB3 :: 1.884(D) HG2 :: 1.221(D) HG3 :: 1.221(D) HD2 :: 1.549(D) HD3 :: 1.549(D) HE2 :: 2.879 HE3 :: 2.826 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.071(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.31 F 0.3 Y 0.24 C 0.13 C Shift Assignments>> C :: 174.013 CA :: 57.711(D) CB :: 44.080(D) CD1 :: 132.273 CD2 :: 132.282 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 :: 8.714(D) HA :: 4.607(D) HB2 :: 2.504(D) HB3 :: 2.165(D) HD1 :: 6.992(D) HD2 :: 6.992(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 :: 118.415(D) Ave N Shift Values>> N :: 120.45(4.18) 1.A86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.93 C 0.03 L 0.02 C Shift Assignments>> C :: 174.352 CA :: 51.441 CB :: 20.464 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.295(D) HA :: 4.617 HB1 :: 1.347 HB2 :: 1.347 HB3 :: 1.347 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.209(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 173.923 CA :: 63.071(D) CB :: 31.603(D) CG :: 27.757(D) CD :: 50.666(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.883(D) HB2 :: 2.265(D) HB3 :: 2.265(D) HG2 :: 1.999(D) HG3 :: 1.999(D) HD2 :: 3.709(D) HD3 :: 3.709(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R88 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.43 R 0.42 G 0.09 K 0.04 C Shift Assignments>> C :: 177.065 CA :: 57.164(D) CB :: 32.183(D) CG :: 26.958(D) CD :: 43.607(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.672(D) HA :: 4.255(D) HB2 :: 1.668(D) HB3 :: 2.301(D) HG2 :: 1.466(D) HG3 :: 1.466(D) HD2 :: 2.698(D) HD3 :: 2.156(S) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 126.071(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) SRO Rule Breaks>> (HD3 > HB3 : 0.9958) 1.E89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 C 0.37 K 0.07 I 0.06 Q 0.05 C Shift Assignments>> C :: 178.081 CA :: 57.651(D) CB :: 29.996(D) CG :: 36.253(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.603(D) HA :: 4.353(D) HB2 :: 2.048(D) HB3 :: 2.048(D) HG2 :: 2.358(D) HG3 :: 2.358(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 :: 125.683(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.079 CA :: 45.778 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.036(D) HA2 :: 3.721 HA3 :: 4.328 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.031(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.6 F 0.2 C 0.09 Y 0.08 C Shift Assignments>> C :: 174.936 CA :: 56.084(D) CB :: 44.696(D) CD1 :: 131.335 CD2 :: 131.363 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>> HA :: 5.675(D) HB2 :: 2.931(D) HB3 :: 2.931(D) HD1 :: 7.053 HD2 :: 7.056 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) 1.I92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 I 0.45 G 0.03 C Shift Assignments>> C :: 173.858 CA :: 60.620(D) CB :: 42.597(D) CG1 :: 27.756 CG2 :: 16.894(D) CD1 :: 13.673(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 :: 8.777(D) HA :: 4.507(D) HB :: 1.620(D) HG12 :: 1.314 HG13 :: 0.922 HG21 :: 0.599(D) HG22 :: 0.599(D) HG23 :: 0.599(D) HD11 :: 0.806(D) HD12 :: 0.806(D) HD13 :: 0.806(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 :: 117.417(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.78 L 0.08 D 0.04 R 0.03 C 0.02 C Shift Assignments>> C :: 173.721 CA :: 50.230(D) CB :: 43.861(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 :: 8.872(D) HA :: 6.059(S) HB2 :: 2.792(D) HB3 :: 2.959(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.201(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.75 C 0.24 C Shift Assignments>> C :: 174.791 CA :: 57.072(D) CB :: 41.670(D) CD1 :: 132.376 CD2 :: 132.376 CE1 :: 118.150 CE2 :: 118.181 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 :: 9.526(D) HA :: 5.178(D) HB2 :: 2.900(D) HB3 :: 2.827(D) HD1 :: 6.618(D) HD2 :: 6.618(D) HE1 :: 6.430(D) HE2 :: 6.430(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.991(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.53 C 0.31 R 0.09 L 0.05 C Shift Assignments>> C :: 175.404 CA :: 55.103(D) CB :: 45.161(D) CG :: 28.872 CD1 :: 27.489 CD2 :: 25.099 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 :: 9.010(D) HA :: 5.537 HB2 :: 1.948 HB3 :: 1.657 HG :: 1.649 HD11 :: 0.651 HD12 :: 0.651 HD13 :: 0.651 HD21 :: 0.491 HD22 :: 0.491 HD23 :: 0.491 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 :: 122.779(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.61 C 0.38 C Shift Assignments>> C :: 175.940 CA :: 61.389(D) CB :: 69.779(D) CG2 :: 23.556(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 :: 7.737(D) HA :: 4.061(D) HB :: 4.270 HG21 :: 0.803(D) HG22 :: 0.803(D) HG23 :: 0.803(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.189(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 R 0.43 G 0.06 K 0.03 HN Overlap>> 1.L53 1.L53 C Shift Assignments>> C :: 178.690 CA :: 59.748(D) CB :: 30.145(D) CG :: 27.218(D) CD :: 43.219(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.149(D) HA :: 3.938(D) HB2 :: 1.900(D) HB3 :: 1.900(D) HG2 :: 1.672(D) HG3 :: 1.672(D) HD2 :: 3.221(D) HD3 :: 3.221(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 :: 120.975(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.E98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.31 I 0.22 K 0.03 Q 0.01 C Shift Assignments>> C :: 178.442 CA :: 59.863(D) CB :: 29.582(D) CG :: 36.663(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.622(D) HA :: 4.109(D) HB2 :: 2.058(D) HB3 :: 2.058(D) HG2 :: 2.345(D) HG3 :: 2.341(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 116.997(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 176.965 CA :: 62.594(D) CB :: 32.082(D) CG1 :: 21.221(D) CG2 :: 21.221(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 :: 7.227(D) HA :: 4.411(D) HB :: 2.475(D) HG11 :: 1.190(D) HG12 :: 1.190(D) HG13 :: 1.190(D) HG21 :: 1.190(D) HG22 :: 1.190(D) HG23 :: 1.190(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 111.213(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 176.377 CA :: 62.537(D) CB :: 38.339(D) CD1 :: 132.998 CD2 :: 133.018 CE1 :: 118.237 CE2 :: 118.237 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 :: 8.492(D) HA :: 3.880(D) HB2 :: 3.044(D) HB3 :: 3.044(D) HD1 :: 6.898(D) HD2 :: 6.898(D) HE1 :: 6.690(D) HE2 :: 6.690(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.512(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 R 0.41 G 0.08 K 0.03 HN Overlap>> 1.S24 1.S24 C Shift Assignments>> C :: 178.858 CA :: 59.696(D) CB :: 29.665(D) CG :: 27.055(D) CD :: 43.404(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.053(D) HA :: 3.814(D) HB2 :: 1.899(D) HB3 :: 1.899(D) HG2 :: 1.604(D) HG3 :: 1.604(D) HD2 :: 3.239(D) HD3 :: 3.239(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.680(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.S102 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.786 CA :: 62.006(D) CB :: 61.996 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.139(D) HA :: 3.998(D) HB2 :: 3.087 HB3 :: 2.890(S) 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 :: 115.306(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y103 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 175.831 CA :: 60.600(D) CB :: 38.781(D) CD1 :: 133.429 CD2 :: 133.443 CE1 :: 117.165 CE2 :: 117.145 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 :: 7.253(D) HA :: 3.623 HB2 :: 2.365(D) HB3 :: 2.780(D) HD1 :: 5.830(S) HD2 :: 5.830(S) HE1 :: 6.337(D) HE2 :: 6.337(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.207(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.35 C 0.32 R 0.19 L 0.11 C Shift Assignments>> C :: 177.644 CA :: 57.323(D) CB :: 28.854(D) CG :: 26.082(D) CD :: 42.080(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.441(D) HA :: 3.346(D) HB2 :: 1.667(D) HB3 :: 1.458(D) HG2 :: 1.169(D) HG3 :: 1.169(D) HD2 :: 3.129(D) HD3 :: 2.939(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.708(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.Q105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.31 Q 0.26 K 0.25 E 0.07 R 0.06 I 0.02 C Shift Assignments>> C :: 177.987 CA :: 58.341(D) CB :: 28.464(D) CG :: 33.971(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.332(D) HA :: 3.957(D) HB2 :: 2.096(D) HB3 :: 2.096(D) HG2 :: 2.445(D) HG3 :: 2.445(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 :: 116.551(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 L 0.45 R 0.07 C Shift Assignments>> C :: 179.070 CA :: 57.082(D) CB :: 41.688(D) CG :: 26.773 CD1 :: 26.443(D) CD2 :: 26.443(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 :: 7.106(D) HA :: 4.179(D) HB2 :: 1.810(D) HB3 :: 1.810(D) HG :: 1.811 HD11 :: 1.166(D) HD12 :: 1.166(D) HD13 :: 1.166(D) HD21 :: 1.007(D) HD22 :: 1.007(D) HD23 :: 1.007(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 :: 118.877(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 177.421 CA :: 64.583(D) CB :: 31.518(D) CG1 :: 20.875(D) CG2 :: 20.760(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 :: 7.427(D) HA :: 2.860(D) HB :: 1.491(D) HG11 :: 0.343(D) HG12 :: 0.343(D) HG13 :: 0.343(D) HG21 :: -0.008(D) HG22 :: -0.008(D) HG23 :: -0.008(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 :: 119.076(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.21 F 0.2 Y 0.18 L 0.16 C 0.09 N 0.07 K 0.04 I 0.02 C Shift Assignments>> C :: 177.422 CA :: 56.071(D) CB :: 40.349(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 :: 7.930(D) HA :: 4.331 HB2 :: 2.508 HB3 :: 2.508 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 :: 119.888(D) Ave N Shift Values>> N :: 120.65(3.86) 1.H109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.16 E 0.16 C 0.15 R 0.14 H 0.14 Q 0.12 K 0.08 I 0.01 V 0.01 C Shift Assignments>> CA :: 57.756(D) CB :: 30.180(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 :: 7.680(D) HA :: 4.420 HB2 :: 3.121 HB3 :: 3.121 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 :: 117.821(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.16 E 0.16 C 0.15 R 0.14 H 0.14 Q 0.11 K 0.07 I 0.02 V 0.01 C Shift Assignments>> CA :: 57.931 CB :: 30.300 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 :: 7.868(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.180(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H111 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H112 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H113 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H114 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 7 #Clerical: 99 #Suspicious: 8 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 107 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 113 #Suspicious: 1 C Shift Results: #Consistent: 181 #Duplicate: 266 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 141 #Duplicate: 524 #Unknown: 0 #Suspicious: 14 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 100 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A2 CA = 52.904(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.0512e-01 1.A2 CB = 19.222(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0777e-01 1.D3 H = 8.462(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.9327e-01 1.D3 N = 119.661(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.9778e-01 1.L5 CA = 58.049(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5413e-01 1.L5 CB = 41.193(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.5241e-01 1.L5 CD1 = 23.622(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.8984e-01 1.L5 CD2 = 23.622(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.0122e-01 1.L5 HA = 4.052(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.6853e-01 1.L5 HB2 = 1.667(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.6686e-01 1.L5 HB3 = 1.514(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.8670e-01 1.L5 HD11 = 0.683(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L5 HD12 = 0.683(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L5 HD13 = 0.683(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1088e-01 1.L5 HD21 = 0.683(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.7125e-01 1.L5 HD22 = 0.683(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.7125e-01 1.L5 HD23 = 0.683(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.7125e-01 1.N6 CA = 54.096(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.6742e-01 1.N6 CB = 38.883(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0908e-01 1.N6 H = 7.853(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.3951e-01 1.N6 HA = 4.835(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.4671e-01 1.N6 HB2 = 2.968(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.1028e-01 1.N6 HB3 = 2.968(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.0887e-01 1.N6 N = 113.819(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.0471e-01 1.S7 CA = 59.908(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.6603e-01 1.S7 CB = 64.395(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.8766e-01 1.S7 H = 8.023(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6313e-01 1.S7 N = 114.357(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.8485e-01 1.F8 CA = 58.064(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.9503e-01 1.F8 CB = 43.053(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.4277e-01 1.F8 H = 7.731(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.8233e-01 1.F8 HB2 = 2.716(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.4274e-01 1.F8 HB3 = 3.091(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.8732e-01 1.F8 HD1 = 6.976(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.8642e-01 1.F8 HD2 = 6.976(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.8642e-01 1.F8 N = 121.037(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.8832e-01 1.T9 CA = 61.420(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.5741e-01 1.T9 CB = 71.388(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.0907e-01 1.T9 CG2 = 22.067(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.4138e-01 1.T9 H = 8.929(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.6644e-01 1.T9 HA = 4.654(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.8609e-01 1.T9 HB = 4.061(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.4117e-01 1.T9 HG21 = 1.217(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3779e-01 1.T9 HG22 = 1.217(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3779e-01 1.T9 HG23 = 1.217(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.3779e-01 1.T9 N = 116.535(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.1441e-01 1.A10 CA = 52.871(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.9193e-01 1.A10 CB = 19.324(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6376e-01 1.A10 H = 8.907(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.3866e-01 1.A10 HA = 4.315(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0052e-01 1.A10 HB1 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A10 HB2 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A10 HB3 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A10 N = 129.359(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3388e-02 1.G11 H = 7.978(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.8814e-01 1.G11 N = 106.331(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.8825e-01 1.P13 CA = 64.484(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.4773e-01 1.P13 CB = 31.735(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.2236e-01 1.P13 CG = 27.557(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.2255e-01 1.P13 CD = 51.343(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.0145e-01 1.P13 HA = 4.324(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.1786e-01 1.P13 HG2 = 2.328(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.9919e-01 1.P13 HG3 = 2.163(D), Expected = 1.90, Std = 0.3300, ChiSquare = 4.2547e-01 1.P13 HD2 = 4.036(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.7009e-01 1.P13 HD3 = 3.781(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.6105e-01 1.G14 CA = 45.541(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8666e-01 1.G14 H = 8.402(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1180e-01 1.G14 HA2 = 4.308(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.6097e-01 1.G14 HA3 = 4.183(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.4435e-01 1.G14 N = 109.688(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9629e-01 1.F15 CA = 58.282(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.3735e-01 1.F15 CB = 38.699(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.3677e-01 1.F15 H = 7.957(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.7567e-01 1.F15 HB2 = 2.717(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.4435e-01 1.F15 HB3 = 2.728(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.1356e-01 1.F15 N = 122.491(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.2535e-01 1.V16 CA = 59.708(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.3069e-01 1.V16 CB = 36.432(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.8625e-02 1.V16 CG1 = 21.739(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.5473e-01 1.V16 CG2 = 20.177(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.8754e-01 1.V16 H = 7.994(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.5864e-01 1.V16 HA = 5.085(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.2281e-01 1.V16 HB = 1.964(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.6012e-01 1.V16 HG11 = 0.854(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01 1.V16 HG12 = 0.854(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01 1.V16 HG13 = 0.854(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01 1.V16 HG21 = 0.837(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9487e-01 1.V16 HG22 = 0.837(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9487e-01 1.V16 HG23 = 0.837(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.9487e-01 1.V16 N = 121.128(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9789e-01 1.L17 CA = 56.288(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.5381e-01 1.L17 CB = 44.118(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.3620e-01 1.L17 CG = 27.558(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.7940e-01 1.L17 CD1 = 26.309(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.1762e-01 1.L17 CD2 = 25.578(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.6875e-01 1.L17 H = 7.572(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.1139e-01 1.L17 HA = 3.316(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.2666e-02 1.L17 HB2 = 1.635(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.4139e-01 1.L17 HB3 = 1.635(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.4939e-01 1.L17 HG = 1.604(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.7576e-01 1.L17 HD11 = 1.211(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9676e-02 1.L17 HD12 = 1.211(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9676e-02 1.L17 HD13 = 1.211(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.9676e-02 1.L17 HD21 = 0.818(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6155e-01 1.L17 HD22 = 0.818(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6155e-01 1.L17 HD23 = 0.818(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.6155e-01 1.L17 N = 124.386(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1718e-01 1.D18 H = 8.552(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.7650e-01 1.D18 N = 126.746(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.1427e-01 1.T19 CB = 67.919(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.6655e-01 1.T19 CG2 = 22.239(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.3478e-01 1.Q20 CA = 59.416(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8355e-01 1.Q20 CB = 27.924(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.8668e-01 1.Q20 H = 8.447(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.0043e-01 1.Q20 HA = 3.877(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.7176e-01 1.Q20 HB2 = 1.992(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.1654e-01 1.Q20 HB3 = 2.285(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.4393e-01 1.Q20 N = 120.804(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.9958e-01 1.A21 CA = 54.324(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.4985e-01 1.A21 CB = 18.620(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.3124e-01 1.A21 H = 7.791(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.9545e-01 1.A21 HA = 3.957(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.9105e-01 1.A21 HB1 = 1.117(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.A21 HB2 = 1.117(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.A21 HB3 = 1.117(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.A21 N = 121.267(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.7922e-01 1.S22 CA = 62.970(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.0059e-02 1.S22 CB = 61.330(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.5133e-02 1.S22 H = 7.785(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.0148e-01 1.S22 HA = 4.061(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.9487e-01 1.S22 N = 113.339(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.0343e-01 1.V23 CA = 65.731(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.5712e-01 1.V23 CB = 31.489(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.8812e-01 1.V23 CG1 = 21.812(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.1284e-01 1.V23 CG2 = 20.684(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.1196e-01 1.V23 H = 8.572(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7383e-01 1.V23 HA = 4.076(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.4418e-01 1.V23 HB = 2.037(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.5862e-01 1.V23 HG11 = 0.934(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8916e-01 1.V23 HG12 = 0.934(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8916e-01 1.V23 HG13 = 0.934(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8916e-01 1.V23 HG21 = 0.928(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4757e-01 1.V23 HG22 = 0.928(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4757e-01 1.V23 HG23 = 0.928(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.4757e-01 1.V23 N = 125.140(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.7829e-01 1.S24 CA = 61.627(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.6022e-01 1.S24 H = 7.951(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7710e-01 1.S24 HA = 4.229(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.3033e-01 1.S24 HB2 = 3.895(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.5216e-01 1.S24 HB3 = 4.200(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.9487e-01 1.S24 N = 116.704(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.0412e-01 1.N25 CA = 52.439(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.5812e-01 1.N25 CB = 40.467(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.9304e-01 1.N25 H = 7.131(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.4978e-02 1.N25 HA = 4.802(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.1387e-01 1.N25 HB2 = 3.034(D), Expected = 2.81, Std = 0.3100, ChiSquare = 4.6994e-01 1.N25 HB3 = 2.657(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.7808e-01 1.N25 N = 117.576(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.3689e-01 1.G26 CA = 44.549(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.5000e-01 1.G26 H = 7.338(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.2697e-01 1.G26 HA2 = 3.926(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.0534e-01 1.G26 HA3 = 3.212(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.2962e-02 1.G26 N = 103.925(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.3768e-01 1.A27 CA = 52.673(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.1354e-01 1.A27 CB = 20.056(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.6760e-01 1.A27 H = 8.032(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7948e-01 1.A27 HA = 4.172(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.4148e-01 1.A27 HB1 = 0.942(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.1659e-01 1.A27 HB2 = 0.942(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.1659e-01 1.A27 HB3 = 0.942(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.1659e-01 1.A27 N = 124.942(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2866e-01 1.T28 CA = 61.545(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.9439e-01 1.T28 CB = 71.319(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.2964e-01 1.T28 CG2 = 21.800(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.2180e-01 1.T28 H = 8.530(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3997e-01 1.T28 HA = 4.678(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.4971e-01 1.T28 HG21 = 1.200(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9419e-01 1.T28 HG22 = 1.200(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9419e-01 1.T28 HG23 = 1.200(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9419e-01 1.T28 N = 113.423(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.7418e-01 1.F29 CA = 57.616(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.5673e-01 1.F29 CB = 38.675(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2923e-01 1.F29 H = 9.146(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.7498e-01 1.F29 HA = 4.604(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.6362e-01 1.F29 HB2 = 3.143(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.9914e-01 1.F29 HB3 = 3.556(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.1758e-01 1.F29 HD1 = 7.283(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7192e-01 1.F29 HD2 = 7.283(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7192e-01 1.F29 N = 128.180(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.4417e-02 1.L30 CA = 55.983(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6468e-01 1.L30 CB = 42.330(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9151e-01 1.L30 CD1 = 22.421(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.4820e-01 1.L30 CD2 = 26.399(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.6704e-01 1.L30 H = 8.635(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3323e-01 1.L30 HA = 4.351(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.4741e-01 1.L30 HB2 = 1.656(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.9238e-01 1.L30 HB3 = 1.656(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.0560e-01 1.L30 HD11 = 0.949(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7726e-01 1.L30 HD12 = 0.949(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7726e-01 1.L30 HD13 = 0.949(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7726e-01 1.L30 HD21 = 0.615(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01 1.L30 HD22 = 0.615(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01 1.L30 HD23 = 0.615(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01 1.L30 N = 127.849(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.2463e-01 1.E31 CA = 56.353(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.4359e-01 1.E31 CB = 33.207(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3067e-02 1.E31 H = 7.252(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7682e-02 1.E31 HA = 4.408(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.9997e-01 1.E31 HB2 = 2.156(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.1723e-01 1.E31 HB3 = 2.156(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.7046e-01 1.E31 N = 115.131(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.1146e-01 1.S32 H = 9.033(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.0186e-01 1.S32 N = 118.016(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.2188e-01 1.P33 CA = 62.600(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.3104e-01 1.P33 CB = 32.410(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.3509e-01 1.P33 CD = 50.700(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.0110e-01 1.P33 HB2 = 2.310(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.1109e-01 1.P33 HB3 = 2.310(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.8918e-01 1.P33 HD2 = 3.691(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.0675e-01 1.P33 HD3 = 3.691(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.3547e-01 1.T34 CA = 61.453(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.6712e-01 1.T34 CB = 67.797(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.3567e-01 1.T34 CG2 = 21.613(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.5474e-01 1.T34 H = 8.670(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.8797e-01 1.T34 HA = 4.342(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.0581e-01 1.T34 HG21 = 1.207(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7082e-01 1.T34 HG22 = 1.207(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7082e-01 1.T34 HG23 = 1.207(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7082e-01 1.T34 N = 118.079(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.7562e-01 1.V35 CA = 59.114(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.3783e-01 1.V35 CB = 34.595(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9746e-01 1.V35 H = 7.448(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.0886e-01 1.V35 HA = 4.607(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.7216e-01 1.V35 N = 117.395(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.0943e-01 1.R36 CA = 56.385(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.6763e-01 1.R36 CB = 31.602(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.2209e-01 1.R36 CG = 26.894(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.9229e-01 1.R36 CD = 43.026(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.7897e-01 1.R36 H = 8.710(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.4101e-01 1.R36 HA = 4.521(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.3092e-01 1.R36 HB2 = 2.069(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.0145e-01 1.R36 HB3 = 2.069(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.6978e-01 1.R36 HG2 = 1.750(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.0499e-01 1.R36 HG3 = 1.750(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.6898e-01 1.R36 HD2 = 3.196(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.5150e-01 1.R36 HD3 = 3.196(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.1196e-01 1.R36 N = 117.852(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.2308e-01 1.R37 CA = 53.684(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.8157e-01 1.R37 CB = 33.041(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.0081e-01 1.R37 CG = 26.789(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.2571e-01 1.R37 CD = 43.399(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.8594e-01 1.R37 H = 7.292(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.2016e-01 1.R37 HA = 5.322(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.6301e-02 1.R37 HB2 = 2.122(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.1884e-01 1.R37 HB3 = 2.122(D), Expected = 1.76, Std = 0.2800, ChiSquare = 1.9606e-01 1.R37 HG2 = 1.671(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.0835e-01 1.R37 HG3 = 1.764(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.3987e-01 1.R37 HD2 = 3.262(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.5407e-01 1.R37 HD3 = 3.262(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.3323e-01 1.R37 N = 117.035(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.0626e-01 1.G38 CA = 48.672(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3171e-02 1.G38 H = 9.255(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.5471e-01 1.G38 HA2 = 3.490(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.9453e-01 1.G38 HA3 = 4.167(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.7053e-01 1.G38 N = 114.911(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.7565e-01 1.W39 CA = 60.045(D), Expected = 57.66, Std = 2.5800, ChiSquare = 3.5527e-01 1.W39 CB = 29.217(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.9319e-01 1.W39 H = 9.963(D), Expected = 8.29, Std = 0.7900, ChiSquare = 3.4199e-02 1.W39 HA = 4.167(D), Expected = 4.68, Std = 0.5300, ChiSquare = 3.3308e-01 1.W39 HB2 = 3.042(D), Expected = 3.19, Std = 0.3500, ChiSquare = 6.7240e-01 1.W39 HB3 = 3.129(D), Expected = 3.12, Std = 0.3600, ChiSquare = 9.8006e-01 1.W39 HD1 = 7.094(D), Expected = 7.14, Std = 0.3600, ChiSquare = 8.9833e-01 1.W39 HE1 = 9.969(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.6644e-01 1.W39 HZ2 = 7.392(D), Expected = 7.28, Std = 0.3300, ChiSquare = 7.3431e-01 1.W39 N = 121.810(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.7519e-01 1.W39 NE1 = 128.338(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.4164e-01 1.D40 CA = 57.054(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4421e-01 1.D40 CB = 40.733(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.2770e-01 1.D40 H = 6.934(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.7672e-02 1.D40 HA = 4.393(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.3814e-01 1.D40 HB2 = 2.833(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.6384e-01 1.D40 HB3 = 2.833(D), Expected = 2.66, Std = 0.2800, ChiSquare = 5.3667e-01 1.D40 N = 116.400(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.7088e-01 1.C41 CA = 57.147(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.2916e-01 1.C41 CB = 37.485(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.0591e-01 1.C41 H = 7.603(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.4014e-01 1.C41 HA = 4.250(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.5600e-01 1.C41 HB2 = 2.635(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.6013e-01 1.C41 HB3 = 3.111(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.3092e-01 1.C41 N = 122.454(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.2255e-01 1.V42 CA = 66.976(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.1676e-01 1.V42 CB = 30.242(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.6455e-01 1.V42 CG1 = 21.782(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.3000e-01 1.V42 CG2 = 20.763(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.5004e-01 1.V42 H = 7.192(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0125e-01 1.V42 HA = 2.458(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.8246e-03 1.V42 HB = 1.392(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.6136e-02 1.V42 HG11 = -0.297(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4602e-05 1.V42 HG12 = -0.297(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4602e-05 1.V42 HG13 = -0.297(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.4602e-05 1.V42 HG21 = -0.313(S), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0379e-05 1.V42 HG22 = -0.313(S), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0379e-05 1.V42 HG23 = -0.313(S), Expected = 0.80, Std = 0.2800, ChiSquare = 7.0379e-05 1.V42 N = 119.192(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6787e-01 1.R43 CA = 59.955(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.6796e-01 1.R43 CB = 29.791(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1939e-01 1.R43 CG = 28.530(D), Expected = 27.21, Std = 1.2000, ChiSquare = 2.7133e-01 1.R43 CD = 43.250(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.1854e-01 1.R43 H = 7.971(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.5922e-01 1.R43 HA = 3.680(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.7771e-01 1.R43 HG2 = 1.498(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.8973e-01 1.R43 HG3 = 1.498(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.8485e-01 1.R43 HD2 = 3.143(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.2365e-01 1.R43 HD3 = 3.143(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.6864e-01 1.R43 N = 118.185(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.7733e-01 1.A44 CA = 54.254(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.7369e-01 1.A44 CB = 17.436(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.8973e-01 1.A44 H = 7.453(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.1313e-01 1.A44 HA = 4.075(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.7415e-01 1.A44 HB1 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A44 HB2 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A44 HB3 = 1.438(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3502e-01 1.A44 N = 120.815(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.9511e-01 1.C45 CA = 57.695(D), Expected = 58.30, Std = 3.3300, ChiSquare = 8.5583e-01 1.C45 CB = 37.704(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.8564e-01 1.C45 H = 7.944(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.0562e-01 1.C45 HA = 4.371(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.9927e-01 1.C45 HB2 = 3.115(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.2463e-01 1.C45 HB3 = 2.999(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.1269e-01 1.C45 N = 120.380(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.6390e-01 1.C46 CA = 58.706(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.0296e-01 1.C46 CB = 42.149(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.0802e-01 1.C46 H = 8.315(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.1087e-01 1.C46 HA = 4.404(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.4161e-01 1.C46 HB2 = 3.456(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.5963e-01 1.C46 HB3 = 3.374(D), Expected = 2.89, Std = 0.4600, ChiSquare = 2.9272e-01 1.C46 N = 116.270(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.0062e-01 1.T47 CA = 61.402(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.5213e-01 1.T47 CB = 69.046(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.7475e-01 1.T47 CG2 = 21.509(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.7054e-01 1.T47 H = 7.445(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.9975e-01 1.T47 HA = 4.481(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.6510e-01 1.T47 HG21 = 1.232(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8916e-01 1.T47 HG22 = 1.232(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8916e-01 1.T47 HG23 = 1.232(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.8916e-01 1.T47 N = 107.283(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.6703e-02 1.T48 CA = 62.726(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4511e-01 1.T48 CB = 69.704(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.8727e-01 1.T48 CG2 = 21.561(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.9209e-01 1.T48 H = 7.553(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.6783e-01 1.T48 HA = 4.398(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.9723e-01 1.T48 HB = 4.040(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.9363e-01 1.T48 HG21 = 1.182(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5511e-01 1.T48 HG22 = 1.182(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5511e-01 1.T48 HG23 = 1.182(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5511e-01 1.T48 N = 121.432(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.0563e-01 1.Q49 CA = 58.040(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.9214e-01 1.Q49 CB = 28.256(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.0782e-01 1.Q49 CG = 33.649(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.2034e-01 1.Q49 H = 8.812(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.1567e-01 1.Q49 HA = 3.944(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5875e-01 1.Q49 HB2 = 2.030(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.3624e-01 1.Q49 HB3 = 2.030(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.7151e-01 1.Q49 HG2 = 2.402(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.6135e-01 1.Q49 HG3 = 2.402(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.9934e-01 1.Q49 N = 129.410(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.1825e-03 1.N50 CA = 55.567(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.8095e-01 1.N50 CB = 36.837(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.7288e-01 1.N50 H = 8.791(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.7407e-01 1.N50 HA = 4.199(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.9076e-01 1.N50 HB2 = 3.166(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.5081e-01 1.N50 HB3 = 3.293(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9876e-02 1.N50 N = 115.015(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.3132e-01 1.C51 CA = 58.148(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.6359e-01 1.C51 CB = 43.234(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.3827e-02 1.C51 H = 7.651(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.7003e-01 1.C51 HA = 4.101(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.0946e-01 1.C51 HB2 = 2.832(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.7112e-01 1.C51 HB3 = 2.832(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.9966e-01 1.C51 N = 115.830(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.4961e-01 1.N52 CA = 53.194(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5398e-01 1.N52 CB = 39.948(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.5665e-01 1.N52 H = 8.736(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.2963e-01 1.N52 HA = 5.133(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.9840e-01 1.N52 HB2 = 3.311(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.0607e-01 1.N52 HB3 = 2.811(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.5335e-01 1.N52 N = 125.148(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.2285e-01 1.L53 CA = 56.120(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.1441e-01 1.L53 CB = 44.328(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8309e-01 1.L53 H = 8.200(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6319e-01 1.L53 N = 120.898(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0517e-01 1.A54 CA = 49.747(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.6596e-02 1.A54 CB = 20.714(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.5178e-01 1.A54 H = 9.156(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.1109e-01 1.A54 HB1 = 1.251(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A54 HB2 = 1.251(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A54 HB3 = 1.251(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01 1.A54 N = 128.085(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.7023e-01 1.L55 CA = 53.853(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0678e-01 1.L55 CB = 45.307(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.1090e-01 1.L55 CD1 = 24.556(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.1785e-01 1.L55 CD2 = 25.978(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.5675e-01 1.L55 H = 9.578(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8094e-02 1.L55 HA = 5.142(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.0302e-02 1.L55 HB2 = 1.360(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.6216e-01 1.L55 HB3 = 1.360(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.5672e-01 1.L55 HD11 = 1.177(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2726e-01 1.L55 HD12 = 1.177(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2726e-01 1.L55 HD13 = 1.177(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.2726e-01 1.L55 HD21 = 0.742(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01 1.L55 HD22 = 0.742(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01 1.L55 HD23 = 0.742(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01 1.L55 N = 128.723(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.8451e-02 1.V56 CA = 58.620(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.7601e-01 1.V56 CB = 34.273(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.8868e-01 1.V56 CG1 = 20.665(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.4410e-01 1.V56 CG2 = 23.399(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.7033e-01 1.V56 H = 9.297(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.3284e-01 1.V56 HA = 5.528(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.1061e-02 1.V56 HB = 2.217(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.5892e-01 1.V56 HG11 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V56 HG12 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V56 HG13 = 0.951(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.4166e-01 1.V56 HG21 = 1.070(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V56 HG22 = 1.070(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V56 HG23 = 1.070(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3490e-01 1.V56 N = 119.417(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.0430e-01 1.E57 CA = 54.101(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.2351e-01 1.E57 CB = 32.201(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.0272e-01 1.E57 H = 7.749(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.2475e-01 1.E57 HA = 3.865(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.4772e-01 1.E57 HG3 = 1.271(S), Expected = 2.25, Std = 0.2200, ChiSquare = 8.5870e-06 1.E57 N = 124.427(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.8032e-01 1.L58 CA = 56.084(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2755e-01 1.L58 CB = 42.391(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6563e-01 1.L58 CD1 = 22.402(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.4488e-01 1.L58 CD2 = 22.402(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.3234e-01 1.L58 H = 8.323(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8623e-01 1.L58 HA = 4.320(D), Expected = 4.32, Std = 0.4700, ChiSquare = 1.0000e+00 1.L58 HB2 = 1.490(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.2413e-01 1.L58 HB3 = 1.490(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.3359e-01 1.L58 HD11 = 0.840(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L58 HD12 = 0.840(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L58 HD13 = 0.840(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.4789e-01 1.L58 HD21 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L58 HD22 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L58 HD23 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L58 N = 127.294(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.6352e-01 1.Q59 H = 8.095(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.3221e-01 1.Q59 N = 121.361(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.8282e-01 1.P60 CA = 64.485(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.4733e-01 1.P60 CB = 31.768(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.4460e-01 1.P60 CG = 27.245(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.4514e-01 1.P60 CD = 50.504(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.5256e-01 1.P60 HA = 4.409(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.7824e-01 1.P60 HB2 = 2.340(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.5757e-01 1.P60 HB3 = 2.340(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.4494e-01 1.P60 HG2 = 2.025(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.5926e-01 1.P60 HG3 = 2.025(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.0485e-01 1.P60 HD2 = 3.539(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.5113e-01 1.P60 HD3 = 3.729(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.6027e-01 1.D61 CA = 55.455(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.0629e-01 1.D61 CB = 39.888(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.4031e-01 1.D61 H = 8.638(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.7172e-01 1.D61 HA = 4.440(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.3925e-01 1.D61 HB2 = 2.712(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.7545e-01 1.D61 HB3 = 2.712(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.5267e-01 1.D61 N = 116.484(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.8047e-01 1.R62 CA = 55.265(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.1471e-01 1.R62 CB = 31.076(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3721e-01 1.R62 CG = 27.415(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.6435e-01 1.R62 CD = 42.965(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.2463e-01 1.R62 H = 7.905(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.8288e-01 1.R62 HA = 4.490(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.7957e-01 1.R62 HB2 = 2.038(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.5835e-01 1.R62 HB3 = 2.038(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.2078e-01 1.R62 HG2 = 1.629(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.2703e-01 1.R62 HG3 = 1.629(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.5892e-01 1.R62 HD2 = 3.203(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.2947e-01 1.R62 HD3 = 3.203(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.9199e-01 1.R62 N = 117.895(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.2988e-01 1.G63 CA = 44.551(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.5100e-01 1.G63 H = 7.753(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.7471e-01 1.G63 HA2 = 4.400(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.4517e-01 1.G63 HA3 = 3.570(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.7245e-01 1.G63 N = 108.307(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.2469e-01 1.E64 CA = 58.282(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.4531e-01 1.E64 CB = 29.673(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4466e-01 1.E64 H = 8.509(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.6159e-01 1.E64 HA = 4.091(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.9816e-01 1.E64 N = 120.035(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5521e-01 1.D65 CA = 54.591(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.6110e-01 1.D65 CB = 42.432(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.3805e-01 1.D65 H = 8.916(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.9610e-01 1.D65 HA = 4.570(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.5016e-01 1.D65 HB2 = 2.537(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.8153e-01 1.D65 HB3 = 2.871(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.5111e-01 1.D65 N = 121.160(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.9489e-01 1.A66 CA = 53.259(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.5208e-01 1.A66 CB = 19.770(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.7792e-01 1.A66 H = 7.361(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.6201e-01 1.A66 HB1 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A66 HB2 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A66 HB3 = 1.377(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1729e-01 1.A66 N = 122.130(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.5600e-01 1.I67 CA = 59.512(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.3372e-01 1.I67 CB = 41.848(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.1114e-01 1.I67 CG1 = 24.412(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.9635e-02 1.I67 CG2 = 17.944(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.6081e-01 1.I67 H = 7.667(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.6734e-01 1.I67 HA = 4.886(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.0741e-01 1.I67 N = 113.780(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2751e-02 1.A68 CA = 51.564(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2606e-01 1.A68 CB = 20.582(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.9033e-01 1.A68 H = 8.904(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.4066e-01 1.A68 HB1 = 1.159(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6257e-01 1.A68 HB2 = 1.159(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6257e-01 1.A68 HB3 = 1.159(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.6257e-01 1.A68 N = 122.673(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.7497e-01 1.A69 CA = 52.320(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.7877e-01 1.A69 CB = 22.983(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.9928e-02 1.A69 H = 7.182(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9760e-02 1.A69 HA = 4.355(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2906e-01 1.A69 HB1 = 1.308(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A69 HB2 = 1.308(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A69 HB3 = 1.308(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A69 N = 116.486(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.6769e-02 1.C70 CA = 53.949(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.9135e-01 1.C70 CB = 40.384(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.8902e-01 1.C70 H = 8.298(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.9078e-01 1.C70 HA = 5.331(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.2246e-01 1.C70 HB2 = 2.610(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.2635e-01 1.C70 HB3 = 2.874(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.7225e-01 1.C70 N = 120.099(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.8779e-01 1.F71 CA = 56.254(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.7739e-01 1.F71 CB = 41.681(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.1846e-01 1.F71 H = 9.712(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.0412e-02 1.F71 HA = 5.199(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.1816e-01 1.F71 HB2 = 3.019(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.5905e-01 1.F71 HB3 = 3.019(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.2392e-01 1.F71 HD1 = 7.238(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.6584e-01 1.F71 HD2 = 7.238(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.6584e-01 1.F71 N = 126.406(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.5419e-01 1.L72 CA = 53.904(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.2045e-01 1.L72 CB = 42.298(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9491e-01 1.L72 CG = 26.483(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.8716e-01 1.L72 CD1 = 23.191(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.3623e-01 1.L72 CD2 = 23.191(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.1335e-01 1.L72 H = 8.719(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.5187e-01 1.L72 HA = 5.166(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1861e-02 1.L72 HB2 = 1.968(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.9237e-01 1.L72 HB3 = 1.968(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.1334e-01 1.L72 HG = 1.675(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.1707e-01 1.L72 HD11 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L72 HD12 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L72 HD13 = 0.858(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.9971e-01 1.L72 HD21 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L72 HD22 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L72 HD23 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L72 N = 122.119(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4705e-01 1.I73 CA = 59.107(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.5033e-01 1.I73 CB = 41.510(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.5394e-01 1.I73 CG1 = 27.635(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.6439e-01 1.I73 CG2 = 18.409(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.1807e-01 1.I73 CD1 = 12.247(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.7871e-01 1.I73 H = 8.986(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.9916e-01 1.I73 HA = 4.877(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.1326e-01 1.I73 HB = 2.076(D), Expected = 1.78, Std = 0.2900, ChiSquare = 3.0740e-01 1.I73 HG12 = 1.188(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.1809e-01 1.I73 HG13 = 1.188(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.9611e-01 1.I73 HG21 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.I73 HG22 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.I73 HG23 = 0.714(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.3569e-01 1.I73 HD11 = 0.573(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1215e-01 1.I73 HD12 = 0.573(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1215e-01 1.I73 HD13 = 0.573(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1215e-01 1.I73 N = 125.324(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.6663e-01 1.N74 CA = 51.457(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.6787e-01 1.N74 CB = 39.918(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.6745e-01 1.N74 H = 8.694(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.7418e-01 1.N74 HA = 5.390(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.5500e-02 1.N74 HB2 = 2.970(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.0576e-01 1.N74 HB3 = 3.165(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.0855e-01 1.N74 N = 121.534(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.1818e-01 1.C75 CA = 55.764(D), Expected = 58.30, Std = 3.3300, ChiSquare = 4.4632e-01 1.C75 CB = 41.707(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.2513e-01 1.C75 H = 10.668(S), Expected = 8.39, Std = 0.6700, ChiSquare = 6.7386e-04 1.C75 HA = 4.483(D), Expected = 4.66, Std = 0.5500, ChiSquare = 7.4759e-01 1.C75 HB2 = 3.007(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.1493e-01 1.C75 HB3 = 3.007(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.9923e-01 1.C75 N = 122.779(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.7392e-01 1.L76 CA = 53.664(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.5846e-01 1.L76 CB = 44.234(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.0612e-01 1.L76 CG = 26.929(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.9225e-01 1.L76 CD1 = 23.169(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.2933e-01 1.L76 CD2 = 23.169(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.0429e-01 1.L76 H = 8.256(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6809e-01 1.L76 HA = 5.365(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.6189e-02 1.L76 HB2 = 2.030(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.1672e-01 1.L76 HB3 = 2.030(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.5658e-01 1.L76 HG = 1.614(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.5265e-01 1.L76 HD11 = 0.793(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L76 HD12 = 0.793(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L76 HD13 = 0.793(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.7795e-01 1.L76 HD21 = 0.793(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2802e-01 1.L76 HD22 = 0.793(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2802e-01 1.L76 HD23 = 0.793(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.2802e-01 1.L76 N = 121.063(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.3807e-01 1.Y77 CA = 57.888(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2319e-01 1.Y77 CB = 41.081(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.1491e-01 1.Y77 H = 8.990(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.5872e-01 1.Y77 HA = 4.043(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.9454e-01 1.Y77 HB2 = 2.843(D), Expected = 2.91, Std = 0.3700, ChiSquare = 8.5630e-01 1.Y77 HB3 = 2.843(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.9386e-01 1.Y77 N = 123.081(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.4202e-01 1.E78 CA = 57.632(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.8133e-01 1.E78 CB = 26.895(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0134e-02 1.E78 CG = 35.706(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.3424e-01 1.E78 H = 9.135(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.7244e-01 1.E78 HA = 3.550(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.7763e-02 1.E78 HB2 = 1.522(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.7719e-02 1.E78 HB3 = 1.756(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.0897e-01 1.E78 HG2 = 1.856(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.8675e-02 1.E78 HG3 = 1.856(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.3308e-02 1.E78 N = 128.742(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.0366e-02 1.Q79 CA = 58.039(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.9243e-01 1.Q79 CB = 27.328(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.0627e-01 1.Q79 H = 8.390(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.7324e-01 1.Q79 HA = 3.721(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.1213e-01 1.Q79 HB2 = 2.336(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.5262e-01 1.Q79 HB3 = 2.336(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.5908e-01 1.Q79 N = 108.066(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.0218e-03 1.N80 CA = 52.189(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.7238e-01 1.N80 CB = 40.801(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.1162e-01 1.N80 H = 8.092(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.9384e-01 1.N80 HB2 = 2.930(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.9868e-01 1.N80 HB3 = 2.709(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.0112e-01 1.N80 N = 118.528(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.2054e-01 1.F81 CA = 58.413(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.9691e-01 1.F81 CB = 39.244(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.2114e-01 1.F81 H = 9.026(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.5497e-01 1.F81 HA = 5.037(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.7521e-01 1.F81 HB2 = 3.079(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.3093e-01 1.F81 HB3 = 3.280(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.8157e-01 1.F81 N = 124.680(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.1156e-01 1.V82 CA = 60.919(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.8280e-01 1.V82 CB = 33.194(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.9547e-01 1.V82 H = 8.364(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.1205e-01 1.V82 N = 119.455(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1053e-01 1.C83 CA = 56.150(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.1851e-01 1.C83 CB = 44.617(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.3612e-02 1.C83 H = 5.390(S), Expected = 8.39, Std = 0.6700, ChiSquare = 7.5483e-06 1.C83 HA = 3.477(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.1483e-02 1.C83 HB2 = 1.938(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.0194e-02 1.C83 HB3 = 3.011(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.9252e-01 1.C83 N = 116.130(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.8392e-01 1.K84 CA = 53.887(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.6384e-01 1.K84 CB = 35.642(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.0910e-01 1.K84 CG = 24.276(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.8688e-01 1.K84 CD = 28.686(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.9972e-01 1.K84 H = 8.066(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3627e-01 1.K84 HA = 4.561(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.0838e-01 1.K84 HB2 = 1.884(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.7741e-01 1.K84 HB3 = 1.884(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.9380e-01 1.K84 HG2 = 1.221(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.6659e-01 1.K84 HG3 = 1.221(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.4500e-01 1.K84 HD2 = 1.549(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.8157e-01 1.K84 HD3 = 1.549(D), Expected = 1.60, Std = 0.2200, ChiSquare = 8.1668e-01 1.K84 N = 120.071(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.9511e-01 1.F85 CA = 57.711(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.8583e-01 1.F85 CB = 44.080(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.0355e-02 1.F85 H = 8.714(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.2295e-01 1.F85 HA = 4.607(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.6781e-01 1.F85 HB2 = 2.504(D), Expected = 3.00, Std = 0.3700, ChiSquare = 1.8007e-01 1.F85 HB3 = 2.165(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.5812e-02 1.F85 HD1 = 6.992(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.2637e-01 1.F85 HD2 = 6.992(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.2637e-01 1.F85 N = 118.415(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.2637e-01 1.A86 H = 9.295(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8001e-02 1.A86 N = 124.209(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.8212e-01 1.P87 CA = 63.071(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.6470e-01 1.P87 CB = 31.603(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3420e-01 1.P87 CG = 27.757(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.9021e-01 1.P87 CD = 50.666(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.2672e-01 1.P87 HA = 4.883(D), Expected = 4.40, Std = 0.3300, ChiSquare = 1.4329e-01 1.P87 HB2 = 2.265(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.9710e-01 1.P87 HB3 = 2.265(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.6166e-01 1.P87 HG2 = 1.999(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.2386e-01 1.P87 HG3 = 1.999(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.6418e-01 1.P87 HD2 = 3.709(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.6613e-01 1.P87 HD3 = 3.709(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.9961e-01 1.R88 CA = 57.164(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.6457e-01 1.R88 CB = 32.183(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.1772e-01 1.R88 CG = 26.958(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.3367e-01 1.R88 CD = 43.607(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.1149e-01 1.R88 H = 8.672(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.7882e-01 1.R88 HA = 4.255(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.2207e-01 1.R88 HB2 = 1.668(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.5138e-01 1.R88 HB3 = 2.301(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.3342e-02 1.R88 HG2 = 1.466(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.0010e-01 1.R88 HG3 = 1.466(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.9859e-01 1.R88 HD2 = 2.698(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.8691e-02 1.R88 HD3 = 2.156(S), Expected = 3.10, Std = 0.2600, ChiSquare = 2.8258e-04 1.R88 N = 126.071(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5205e-01 1.R88 SRO Rule Break>> HD3 > HB3 : 0.995794785534062 1.E89 CA = 57.651(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.7416e-01 1.E89 CB = 29.996(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.9351e-01 1.E89 CG = 36.253(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.0435e-01 1.E89 H = 8.603(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.4357e-01 1.E89 HA = 4.353(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.0164e-01 1.E89 HB2 = 2.048(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.9393e-01 1.E89 HB3 = 2.048(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.0091e-01 1.E89 HG2 = 2.358(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.7518e-01 1.E89 HG3 = 2.358(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.2349e-01 1.E89 N = 125.683(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.4972e-01 1.G90 H = 9.036(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.7741e-01 1.G90 N = 110.031(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2568e-01 1.F91 CA = 56.084(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.3736e-01 1.F91 CB = 44.696(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.4343e-02 1.F91 HA = 5.675(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.6753e-02 1.F91 HB2 = 2.931(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.5206e-01 1.F91 HB3 = 2.931(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.9801e-01 1.I92 CA = 60.620(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.1183e-01 1.I92 CB = 42.597(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.9546e-02 1.I92 CG2 = 16.894(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.4004e-01 1.I92 CD1 = 13.673(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.8431e-01 1.I92 H = 8.777(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.6485e-01 1.I92 HA = 4.507(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.5927e-01 1.I92 HB = 1.620(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.8114e-01 1.I92 HG21 = 0.599(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I92 HG22 = 0.599(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I92 HG23 = 0.599(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I92 HD11 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I92 HD12 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I92 HD13 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I92 N = 117.417(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.4485e-01 1.N93 CA = 50.230(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.8300e-02 1.N93 CB = 43.861(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.2151e-03 1.N93 H = 8.872(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.9842e-01 1.N93 HA = 6.059(S), Expected = 4.67, Std = 0.3600, ChiSquare = 1.1416e-04 1.N93 HB2 = 2.792(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.5370e-01 1.N93 HB3 = 2.959(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.2652e-01 1.N93 N = 117.201(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.6790e-01 1.Y94 CA = 57.072(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.7338e-01 1.Y94 CB = 41.670(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.7661e-01 1.Y94 H = 9.526(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.8523e-02 1.Y94 HA = 5.178(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.2779e-01 1.Y94 HB2 = 2.900(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.7844e-01 1.Y94 HB3 = 2.827(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.7341e-01 1.Y94 HD1 = 6.618(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.9834e-01 1.Y94 HD2 = 6.618(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.9834e-01 1.Y94 HE1 = 6.430(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.4043e-01 1.Y94 HE2 = 6.430(D), Expected = 6.71, Std = 0.2300, ChiSquare = 2.2346e-01 1.Y94 N = 123.991(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.0856e-01 1.L95 CA = 55.103(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.0822e-01 1.L95 CB = 45.161(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.2940e-01 1.L95 H = 9.010(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.3014e-01 1.L95 N = 122.779(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1371e-01 1.T96 CA = 61.389(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.4832e-01 1.T96 CB = 69.779(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.7602e-01 1.T96 CG2 = 23.556(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0730e-02 1.T96 H = 7.737(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.1720e-01 1.T96 HA = 4.061(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.0583e-01 1.T96 HG21 = 0.803(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4286e-01 1.T96 HG22 = 0.803(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4286e-01 1.T96 HG23 = 0.803(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.4286e-01 1.T96 N = 113.189(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.3858e-01 1.R97 CA = 59.748(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.9734e-01 1.R97 CB = 30.145(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.6168e-01 1.R97 CG = 27.218(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.9468e-01 1.R97 CD = 43.219(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.4655e-01 1.R97 H = 8.149(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.8141e-01 1.R97 HA = 3.938(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.3131e-01 1.R97 HB2 = 1.900(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.8371e-01 1.R97 HB3 = 1.900(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.1707e-01 1.R97 HG2 = 1.672(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.0560e-01 1.R97 HG3 = 1.672(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.4898e-01 1.R97 HD2 = 3.221(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.7388e-01 1.R97 HD3 = 3.221(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.4166e-01 1.R97 N = 120.975(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.6207e-01 1.E98 CA = 59.863(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.2370e-01 1.E98 CB = 29.582(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.0349e-01 1.E98 CG = 36.663(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.4214e-01 1.E98 H = 8.622(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.2066e-01 1.E98 HA = 4.109(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3092e-01 1.E98 HB2 = 2.058(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.5641e-01 1.E98 HB3 = 2.058(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.6750e-01 1.E98 HG2 = 2.345(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.2098e-01 1.E98 HG3 = 2.341(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.7914e-01 1.E98 N = 116.997(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.9122e-01 1.V99 CA = 62.594(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7099e-01 1.V99 CB = 32.082(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.1734e-01 1.V99 CG1 = 21.221(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.4321e-01 1.V99 CG2 = 21.221(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.8006e-01 1.V99 H = 7.227(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.1261e-01 1.V99 HA = 4.411(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.0318e-01 1.V99 HB = 2.475(D), Expected = 1.98, Std = 0.3200, ChiSquare = 1.2189e-01 1.V99 HG11 = 1.190(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6617e-01 1.V99 HG12 = 1.190(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6617e-01 1.V99 HG13 = 1.190(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6617e-01 1.V99 HG21 = 1.190(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.6366e-01 1.V99 HG22 = 1.190(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.6366e-01 1.V99 HG23 = 1.190(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.6366e-01 1.V99 N = 111.213(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.8774e-02 1.Y100 CA = 62.537(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.9127e-02 1.Y100 CB = 38.339(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.4971e-01 1.Y100 H = 8.492(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.1373e-01 1.Y100 HA = 3.880(D), Expected = 4.63, Std = 0.5600, ChiSquare = 1.8048e-01 1.Y100 HB2 = 3.044(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.1723e-01 1.Y100 HB3 = 3.044(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.0092e-01 1.Y100 HD1 = 6.898(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.1505e-01 1.Y100 HD2 = 6.898(D), Expected = 6.93, Std = 0.3000, ChiSquare = 9.1505e-01 1.Y100 HE1 = 6.690(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.6532e-01 1.Y100 HE2 = 6.690(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.3071e-01 1.Y100 N = 123.512(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.7623e-01 1.R101 CA = 59.696(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0527e-01 1.R101 CB = 29.665(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.7168e-01 1.R101 CG = 27.055(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.9723e-01 1.R101 CD = 43.404(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.8157e-01 1.R101 H = 8.053(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.5918e-01 1.R101 HA = 3.814(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.9073e-01 1.R101 HB2 = 1.899(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.8643e-01 1.R101 HB3 = 1.899(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.1959e-01 1.R101 HG2 = 1.604(D), Expected = 1.57, Std = 0.2700, ChiSquare = 8.9979e-01 1.R101 HG3 = 1.604(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.2533e-01 1.R101 HD2 = 3.239(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.2001e-01 1.R101 HD3 = 3.239(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.9292e-01 1.R101 N = 116.680(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.6290e-01 1.S102 CA = 62.006(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.1241e-01 1.S102 H = 7.139(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.3126e-02 1.S102 HA = 3.998(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.2820e-01 1.S102 HB3 = 2.890(S), Expected = 3.85, Std = 0.2700, ChiSquare = 3.7718e-04 1.S102 N = 115.306(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8201e-01 1.Y103 CA = 60.600(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.2508e-01 1.Y103 CB = 38.781(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.0295e-01 1.Y103 H = 7.253(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.4384e-01 1.Y103 HB2 = 2.365(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.4076e-01 1.Y103 HB3 = 2.780(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.7773e-01 1.Y103 HD1 = 5.830(S), Expected = 6.93, Std = 0.3000, ChiSquare = 2.4573e-04 1.Y103 HD2 = 5.830(S), Expected = 6.93, Std = 0.3000, ChiSquare = 2.4573e-04 1.Y103 HE1 = 6.337(D), Expected = 6.70, Std = 0.2300, ChiSquare = 1.1451e-01 1.Y103 HE2 = 6.337(D), Expected = 6.71, Std = 0.2300, ChiSquare = 1.0486e-01 1.Y103 N = 123.207(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.2233e-01 1.R104 CA = 57.323(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.1080e-01 1.R104 CB = 28.854(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.1310e-01 1.R104 CG = 26.082(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.4722e-01 1.R104 CD = 42.080(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.1972e-01 1.R104 H = 8.441(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.4177e-01 1.R104 HA = 3.346(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.8087e-02 1.R104 HB2 = 1.667(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.4871e-01 1.R104 HB3 = 1.458(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.8078e-01 1.R104 HG2 = 1.169(D), Expected = 1.57, Std = 0.2700, ChiSquare = 1.3749e-01 1.R104 HG3 = 1.169(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.0079e-01 1.R104 HD2 = 3.129(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.7009e-01 1.R104 HD3 = 2.939(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.3576e-01 1.R104 N = 118.708(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.6971e-01 1.Q105 CA = 58.341(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.0791e-01 1.Q105 CB = 28.464(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.8997e-01 1.Q105 CG = 33.971(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.4924e-01 1.Q105 H = 7.332(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.3230e-01 1.Q105 HA = 3.957(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7686e-01 1.Q105 HB2 = 2.096(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.5401e-01 1.Q105 HB3 = 2.096(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.8606e-01 1.Q105 HG2 = 2.445(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.4339e-01 1.Q105 HG3 = 2.445(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.9301e-01 1.Q105 N = 116.551(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.5367e-01 1.L106 CA = 57.082(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.9247e-01 1.L106 CB = 41.688(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4076e-01 1.L106 CD1 = 26.443(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.7852e-01 1.L106 CD2 = 26.443(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.5924e-01 1.L106 H = 7.106(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.3768e-02 1.L106 HA = 4.179(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6418e-01 1.L106 HB2 = 1.810(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.5637e-01 1.L106 HB3 = 1.810(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.2050e-01 1.L106 HD11 = 1.166(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L106 HD12 = 1.166(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L106 HD13 = 1.166(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L106 HD21 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01 1.L106 HD22 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01 1.L106 HD23 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01 1.L106 N = 118.877(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.4435e-01 1.V107 CA = 64.583(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.6428e-01 1.V107 CB = 31.518(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.9835e-01 1.V107 CG1 = 20.875(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.5112e-01 1.V107 CG2 = 20.760(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.4858e-01 1.V107 H = 7.427(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.9772e-01 1.V107 HA = 2.860(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.1842e-02 1.V107 HB = 1.491(D), Expected = 1.98, Std = 0.3200, ChiSquare = 1.2648e-01 1.V107 HG11 = 0.343(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1058e-02 1.V107 HG12 = 0.343(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1058e-02 1.V107 HG13 = 0.343(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.1058e-02 1.V107 HG21 = -0.008(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.9053e-03 1.V107 HG22 = -0.008(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.9053e-03 1.V107 HG23 = -0.008(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.9053e-03 1.V107 N = 119.076(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.4938e-01 1.D108 CA = 56.071(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.9632e-01 1.D108 CB = 40.349(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.4308e-01 1.D108 H = 7.930(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.1236e-01 1.D108 N = 119.888(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4351e-01 1.H109 CA = 57.756(D), Expected = 56.52, Std = 2.3100, ChiSquare = 5.9260e-01 1.H109 CB = 30.180(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.7688e-01 1.H109 H = 7.680(D), Expected = 8.24, Std = 0.6800, ChiSquare = 4.1021e-01 1.H109 N = 117.821(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.4032e-01 1.H110 H = 7.868(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.8434e-01 1.H110 N = 119.180(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.9854e-01