Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.R1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.87 N 0.11 G 0.01 C Shift Assignments>> C :: 175.000 CA :: 51.985 CB :: 41.865 CG :: 179.075 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.474 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 :: 124.149 Ave N Shift Values>> N :: 120.65(3.86) 1.P8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> P 0.99 C Shift Assignments>> C :: 177.886(D) CA :: 65.367(D) CB :: 32.689(D) CG :: 27.468(D) CD :: 50.728(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) N Shift Assignments>> N :: 135.180(D) Ave N Shift Values>> N :: 134.16(6.62) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.93 R 0.05 C Shift Assignments>> C :: 178.187(D) CA :: 58.123(D) CB :: 40.799(D) CG :: 28.138(D) CD1 :: 25.860(D) CD2 :: 23.301(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 :: 8.691(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.733(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 178.610(D) CA :: 66.092(D) CB :: 31.866(D) CG1 :: 21.637(D) CG2 :: 23.136(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 :: 7.510(D) HG21 :: 1.161(D) HG22 :: 1.161(D) HG23 :: 1.161(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 :: 119.338(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 178.273(D) CA :: 66.650(D) CB :: 31.325(D) CG1 :: 21.898(D) CG2 :: 22.483(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 :: 8.189(D) HG21 :: 1.120(D) HG22 :: 1.120(D) HG23 :: 1.120(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.038(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.91 I 0.06 V 0.01 C Shift Assignments>> C :: 179.401(D) CA :: 55.148(D) CB :: 18.492(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.439(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.367(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 I 0.05 V 0.01 C Shift Assignments>> C :: 176.912(D) CA :: 55.001(D) CB :: 18.605(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.428(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.963(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.58 N 0.41 C Shift Assignments>> C :: 175.078(D) CA :: 54.740(D) CB :: 40.594(D) CG :: 177.469(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 :: 7.686(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 :: 110.836(D) ND2 :: 112.920(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.746(D) CA :: 61.350(D) CB :: 41.265(D) CG1 :: 26.260(D) CG2 :: 17.200(D) CD1 :: 14.284(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.712(D) HG12 :: 0.854(D) HG13 :: 0.854(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 :: 110.420(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.337(D) CA :: 64.273(D) CB :: 37.633(D) CG1 :: 28.877(D) CG2 :: 17.187(D) CD1 :: 14.621(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.621(D) HG12 :: 1.006(D) HG13 :: 1.006(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.299(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 P 0.05 A 0.04 L 0.04 N 0.01 C Shift Assignments>> C :: 175.979(D) CA :: 47.617(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.154(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.835(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 176.873(D) CA :: 64.134(D) CB :: 37.126(D) CG1 :: 28.797(D) CG2 :: 17.725(D) CD1 :: 12.693(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 :: 8.265(D) HG12 :: 1.108(D) HG13 :: 1.108(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.438(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.9 R 0.08 C Shift Assignments>> C :: 177.412(D) CA :: 57.605(D) CB :: 41.688(D) CG :: 26.801(D) CD1 :: 26.074(D) CD2 :: 24.674(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 :: 8.464(D) HG :: 1.085 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 :: 118.641(D) Ave N Shift Values>> N :: 121.86(3.9) 1.H20 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Anomalous PRTL>> H 0.99 C Shift Assignments>> C :: 175.564(D) CA :: 59.266(D) CB :: 30.327(D) CG :: 136.279(D) CD2 :: 119.147(D) CE1 :: 136.880(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.599(D) HE2 :: 14.889(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 :: 116.550(D) ND1 :: 251.069(A) NE2 :: 173.470(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.78 R 0.17 G 0.03 C Shift Assignments>> C :: 178.731(D) CA :: 58.418(D) CB :: 42.313(D) CG :: 26.415(D) CD1 :: 26.498(D) CD2 :: 22.509(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 :: 7.981(D) HG :: 1.057(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.334(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.907(D) CA :: 60.425(D) CB :: 37.178(D) CG1 :: 30.230(D) CG2 :: 19.651(D) CD1 :: 13.536(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 :: 8.289(D) HG12 :: 1.047(D) HG13 :: 1.047(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 :: 114.269(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.98 R 0.01 C Shift Assignments>> C :: 178.534(D) CA :: 58.505(D) CB :: 41.306(D) CG :: 26.929(D) CD1 :: 25.008(D) CD2 :: 24.440(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 :: 8.518(D) HG :: 1.091 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 :: 126.307(D) Ave N Shift Values>> N :: 121.86(3.9) 1.W24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.99 C Shift Assignments>> C :: 178.577(D) CA :: 60.713(D) CB :: 28.216(D) CG :: 111.799(D) CD1 :: 125.059(D) CD2 :: 129.327(D) CE2 :: 138.728(D) CE3 :: 119.699(D) CZ2 :: 114.040(D) CZ3 :: 121.655(D) CH2 :: 124.358(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.799(D) HE1 :: 10.826(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.039(D) NE1 :: 128.847(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.361(D) CA :: 64.227(D) CB :: 37.941(D) CG1 :: 28.792(D) CG2 :: 18.555(D) CD1 :: 14.180(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 :: 8.380(D) HG12 :: 1.015(D) HG13 :: 1.015(D) HG21 :: 0.941 HG22 :: 0.941 HG23 :: 0.941 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.764(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.97 A 0.01 C Shift Assignments>> C :: 179.930(D) CA :: 57.709(D) CB :: 41.673(D) CG :: 26.471 CD1 :: 23.212 CD2 :: 22.593 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 :: 8.858(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 :: 119.319(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Duplicate PRTL>> D 0.82 G 0.17 C Shift Assignments>> C :: 178.506 CA :: 57.865 CB :: 42.759 CG :: 180.189 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 :: 9.446 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.965(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.94 G 0.05 C Shift Assignments>> C :: 178.483 CA :: 57.778 CB :: 29.567 CG :: 25.899 CD :: 42.762 CZ :: 159.631 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 :: 8.569 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 :: 116.733 NE :: 84.466 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.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.79 R 0.11 G 0.06 A 0.02 C Shift Assignments>> C :: 177.521 CA :: 56.325 CB :: 43.000 CG :: 26.670 CD1 :: 25.481 CD2 :: 22.935 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 :: 8.133 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 114.549 Ave N Shift Values>> N :: 121.86(3.9) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.54 Y 0.45 C Shift Assignments>> C :: 175.633 CA :: 58.408 CB :: 41.525 CD1 :: 131.845 CD2 :: 131.845 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 :: 7.946 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 112.643 Ave N Shift Values>> N :: 120.45(4.18) 1.F31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.47 C Shift Assignments>> C :: 175.834 CA :: 60.950 CB :: 39.071 CD1 :: 131.807 CD2 :: 131.807 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 :: 7.763 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.558 Ave N Shift Values>> N :: 120.45(4.18) 1.K32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.6 R 0.37 G 0.02 C Shift Assignments>> C :: 175.590 CA :: 56.723 CB :: 30.395 CG :: 25.198 CD :: 29.343 CE :: 42.456 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 :: 10.295(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.261 NZ :: 32.214 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> C :: 174.425 CA :: 60.620 CB :: 66.910 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.688 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 110.950 Ave N Shift Values>> N :: 116.28(3.52) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.964 CA :: 65.844 CB :: 38.232 CG1 :: 28.515 CG2 :: 17.221 CD1 :: 13.782 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 10.356 HG12 :: 0.922 HG13 :: 0.922 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.206 Ave N Shift Values>> N :: 121.46(4.28) 1.Y35 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Consistent N Shift Assignments>> N :: 118.049 Ave N Shift Values>> N :: 120.52(4.2) 1.R36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F38 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E39 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H40 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 22 #Clerical: 19 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 28 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 15 Shift Relative Order (SRO) Results: #Consistent: 43 #Suspicious: 0 C Shift Results: #Consistent: 48 #Duplicate: 101 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 15 #Duplicate: 37 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 11 #Duplicate: 23 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.P8 C = 177.886(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.5186e-01 1.P8 CA = 65.367(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.8020e-01 1.P8 CB = 32.689(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.7707e-01 1.P8 CG = 27.468(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.8455e-01 1.P8 CD = 50.728(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.8025e-01 1.P8 N = 135.180(D), Expected = 134.16, Std = 6.6200, ChiSquare = 8.7755e-01 1.L9 C = 178.187(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4548e-01 1.L9 CA = 58.123(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3995e-01 1.L9 CB = 40.799(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.2156e-01 1.L9 CG = 28.138(D), Expected = 26.78, Std = 1.1000, ChiSquare = 2.1700e-01 1.L9 CD1 = 25.860(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.7339e-01 1.L9 CD2 = 23.301(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.5951e-01 1.L9 H = 8.691(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7818e-01 1.L9 N = 115.733(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.1618e-01 1.V10 C = 178.610(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.1556e-01 1.V10 CA = 66.092(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.0787e-01 1.V10 CB = 31.866(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.2932e-01 1.V10 CG1 = 21.637(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1393e-01 1.V10 CG2 = 23.136(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.2914e-01 1.V10 H = 7.510(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.4435e-01 1.V10 HG21 = 1.161(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9730e-01 1.V10 HG22 = 1.161(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9730e-01 1.V10 HG23 = 1.161(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.9730e-01 1.V10 N = 119.338(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.9143e-01 1.V11 C = 178.273(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.6262e-01 1.V11 CA = 66.650(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4579e-01 1.V11 CB = 31.325(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.3250e-01 1.V11 CG1 = 21.898(D), Expected = 21.49, Std = 1.3600, ChiSquare = 7.6418e-01 1.V11 CG2 = 22.483(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.3306e-01 1.V11 H = 8.189(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8018e-01 1.V11 HG21 = 1.120(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.5310e-01 1.V11 HG22 = 1.120(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.5310e-01 1.V11 HG23 = 1.120(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.5310e-01 1.V11 N = 120.038(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.0821e-01 1.A12 C = 179.401(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.3550e-01 1.A12 CA = 55.148(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1052e-01 1.A12 CB = 18.492(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.7713e-01 1.A12 H = 8.439(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9038e-01 1.A12 N = 118.367(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.6953e-01 1.A13 C = 176.912(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.9747e-01 1.A13 CA = 55.001(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.4727e-01 1.A13 CB = 18.605(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.2485e-01 1.A13 H = 8.428(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.0395e-01 1.A13 N = 118.963(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.2806e-01 1.N14 C = 175.078(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.1458e-01 1.N14 CA = 54.740(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.2328e-01 1.N14 CB = 40.594(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.5990e-01 1.N14 CG = 177.469(D), Expected = 176.76, Std = 1.3800, ChiSquare = 6.0741e-01 1.N14 H = 7.686(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.9923e-01 1.N14 N = 110.836(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.4597e-02 1.N14 ND2 = 112.920(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.3923e-01 1.I15 C = 177.746(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2340e-01 1.I15 CA = 61.350(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.2271e-01 1.I15 CB = 41.265(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.9208e-01 1.I15 CG1 = 26.260(D), Expected = 27.71, Std = 1.6800, ChiSquare = 3.8809e-01 1.I15 CG2 = 17.200(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.0828e-01 1.I15 CD1 = 14.284(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.0909e-01 1.I15 H = 7.712(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.0355e-01 1.I15 HG12 = 0.854(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.8688e-01 1.I15 HG13 = 0.854(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.1249e-01 1.I15 N = 110.420(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.8961e-03 1.I16 C = 175.337(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.8932e-01 1.I16 CA = 64.273(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2039e-01 1.I16 CB = 37.633(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.2161e-01 1.I16 CG1 = 28.877(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.8728e-01 1.I16 CG2 = 17.187(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.0088e-01 1.I16 CD1 = 14.621(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.7574e-01 1.I16 H = 7.621(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.3249e-01 1.I16 HG12 = 1.006(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.9334e-01 1.I16 HG13 = 1.006(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.5359e-01 1.I16 N = 121.299(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.6999e-01 1.G17 C = 175.979(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.6194e-01 1.G17 CA = 47.617(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0686e-02 1.G17 H = 9.154(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.0491e-01 1.G17 N = 109.835(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6599e-01 1.I18 C = 176.873(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.9416e-01 1.I18 CA = 64.134(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.4630e-01 1.I18 CB = 37.126(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.5654e-01 1.I18 CG1 = 28.797(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.1762e-01 1.I18 CG2 = 17.725(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8599e-01 1.I18 CD1 = 12.693(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.5898e-01 1.I18 H = 8.265(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8240e-01 1.I18 HG12 = 1.108(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.6720e-01 1.I18 HG13 = 1.108(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.4148e-01 1.I18 N = 121.438(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9590e-01 1.L19 C = 177.412(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3122e-01 1.L19 CA = 57.605(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.5138e-01 1.L19 CB = 41.688(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4076e-01 1.L19 CG = 26.801(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.8477e-01 1.L19 CD1 = 26.074(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.9445e-01 1.L19 CD2 = 24.674(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1357e-01 1.L19 H = 8.464(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.1885e-01 1.L19 N = 118.641(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.0915e-01 1.H20 C = 175.564(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.7336e-01 1.H20 CA = 59.266(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.3454e-01 1.H20 CB = 30.327(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.6648e-01 1.H20 CG = 136.279(D), Expected = 131.52, Std = 3.2700, ChiSquare = 1.4557e-01 1.H20 CD2 = 119.147(D), Expected = 120.49, Std = 3.4200, ChiSquare = 6.9455e-01 1.H20 CE1 = 136.880(D), Expected = 137.71, Std = 2.1200, ChiSquare = 6.9542e-01 1.H20 H = 8.599(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.9754e-01 1.H20 HE2 = 14.889(D), Expected = 9.64, Std = 2.6000, ChiSquare = 4.3503e-02 1.H20 N = 116.550(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.3245e-01 1.H20 ND1 = 251.069(A), Expected = 195.02, Std = 18.5100, ChiSquare = 2.4615e-03 1.H20 NE2 = 173.470(D), Expected = 182.41, Std = 14.4000, ChiSquare = 5.3471e-01 1.L21 C = 178.731(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7924e-01 1.L21 CA = 58.418(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8898e-01 1.L21 CB = 42.313(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9873e-01 1.L21 CG = 26.415(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.4003e-01 1.L21 CD1 = 26.498(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.6346e-01 1.L21 CD2 = 22.509(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.6469e-01 1.L21 H = 7.981(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.0166e-01 1.L21 HG = 1.057(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.6984e-01 1.L21 N = 116.334(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.5651e-01 1.I22 C = 175.907(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.7632e-01 1.I22 CA = 60.425(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.5837e-01 1.I22 CB = 37.178(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7226e-01 1.I22 CG1 = 30.230(D), Expected = 27.71, Std = 1.6800, ChiSquare = 1.3361e-01 1.I22 CG2 = 19.651(D), Expected = 17.53, Std = 1.3600, ChiSquare = 1.1886e-01 1.I22 CD1 = 13.536(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.4939e-01 1.I22 H = 8.289(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8944e-01 1.I22 HG12 = 1.047(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.6023e-01 1.I22 HG13 = 1.047(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.2725e-01 1.I22 N = 114.269(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.2930e-02 1.L23 C = 178.534(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3551e-01 1.L23 CA = 58.505(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7559e-01 1.L23 CB = 41.306(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9331e-01 1.L23 CG = 26.929(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.9225e-01 1.L23 CD1 = 25.008(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.5626e-01 1.L23 CD2 = 24.440(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.1855e-01 1.L23 H = 8.518(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5771e-01 1.L23 N = 126.307(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.5418e-01 1.W24 C = 178.577(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.2156e-01 1.W24 CA = 60.713(D), Expected = 57.66, Std = 2.5800, ChiSquare = 2.3668e-01 1.W24 CB = 28.216(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.7211e-01 1.W24 CG = 111.799(D), Expected = 110.59, Std = 1.8800, ChiSquare = 5.2017e-01 1.W24 CD1 = 125.059(D), Expected = 126.51, Std = 1.8300, ChiSquare = 4.2784e-01 1.W24 CD2 = 129.327(D), Expected = 127.57, Std = 1.5500, ChiSquare = 2.5698e-01 1.W24 CE2 = 138.728(D), Expected = 138.31, Std = 6.9800, ChiSquare = 9.5225e-01 1.W24 CE3 = 119.699(D), Expected = 120.43, Std = 1.7900, ChiSquare = 6.8299e-01 1.W24 CZ2 = 114.040(D), Expected = 114.26, Std = 1.1200, ChiSquare = 8.4427e-01 1.W24 CZ3 = 121.655(D), Expected = 121.35, Std = 1.5300, ChiSquare = 8.4199e-01 1.W24 CH2 = 124.358(D), Expected = 123.86, Std = 1.4200, ChiSquare = 7.2581e-01 1.W24 H = 9.799(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.6117e-02 1.W24 HE1 = 10.826(D), Expected = 10.08, Std = 0.6600, ChiSquare = 2.5835e-01 1.W24 N = 121.039(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.7812e-01 1.W24 NE1 = 128.847(D), Expected = 129.32, Std = 2.1100, ChiSquare = 8.2262e-01 1.I25 C = 178.361(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.9094e-01 1.I25 CA = 64.227(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2882e-01 1.I25 CB = 37.941(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.3304e-01 1.I25 CG1 = 28.792(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.1954e-01 1.I25 CG2 = 18.555(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.5104e-01 1.I25 CD1 = 14.180(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.5336e-01 1.I25 H = 8.380(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8309e-01 1.I25 HG12 = 1.015(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.0765e-01 1.I25 HG13 = 1.015(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.6950e-01 1.I25 N = 116.764(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.7256e-01 1.L26 C = 179.930(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.3758e-01 1.L26 CA = 57.709(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.2672e-01 1.L26 CB = 41.673(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.3474e-01 1.L26 H = 8.858(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.3397e-01 1.L26 N = 119.319(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1470e-01 1.D27 N = 120.965(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3496e-01 1.K32 H = 10.295(S), Expected = 8.19, Std = 0.6000, ChiSquare = 4.5092e-04