Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ORN1 Overall Status: Residue type ORN not supported. 1.DPR2 Overall Status: Residue type DPR not supported. 1.F3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 56.684(D) CB :: 40.909(D) CD1 :: 131.864(D) CD2 :: 131.864(D) CE1 :: 131.468(D) CE2 :: 131.468(D) CZ :: 129.900(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.680(D) HA :: 5.027(D) HB2 :: 2.678(D) HB3 :: 3.260(D) HD1 :: 7.114(D) HD2 :: 7.114(D) HE1 :: 7.308(D) HE2 :: 7.308(D) HZ :: 7.271(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) 1.T4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 61.587(D) CB :: 70.569(D) CG2 :: 21.706(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 :: 8.646(D) HA :: 4.423(D) HB :: 4.464(D) HG21 :: 1.288(D) HG22 :: 1.288(D) HG23 :: 1.288(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) 1.ORN5 Overall Status: Residue type ORN not supported. 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.72 M 0.26 C Shift Assignments>> CA :: 53.862(D) CB :: 18.785(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.617(D) HA :: 4.265(D) HB1 :: 1.388(D) HB2 :: 1.388(D) HB3 :: 1.388(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Q7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Q 0.77 M 0.12 R 0.06 I 0.02 C Shift Assignments>> CA :: 57.186(D) CB :: 29.330(D) CG :: 34.157(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 :: 8.255(D) HA :: 4.153(D) HB2 :: 1.907(D) HB3 :: 2.180(D) HG2 :: 2.325(D) HG3 :: 2.325(D) HE21 :: 6.976(D) HE22 :: 7.620(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) 1.W8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 58.809(D) CB :: 29.740(D) CD1 :: 127.377(D) CE3 :: 120.842(D) CZ2 :: 114.787(D) CZ3 :: 122.116(D) CH2 :: 124.836(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.529(D) HA :: 4.440(D) HB2 :: 3.247(D) HB3 :: 3.247(D) HD1 :: 7.113(D) HE1 :: 10.188(D) HE3 :: 7.379(D) HZ2 :: 7.466(D) HZ3 :: 7.098(D) HH2 :: 7.223(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) 1.F9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 59.276(D) CB :: 39.647(D) CD1 :: 132.049(D) CD2 :: 132.049(D) CE1 :: 131.429(D) CE2 :: 131.429(D) CZ :: 129.887(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.058(D) HA :: 4.279(D) HB2 :: 2.995(D) HB3 :: 3.060(D) HD1 :: 7.191(D) HD2 :: 7.191(D) HE1 :: 7.270(D) HE2 :: 7.270(D) HZ :: 7.174(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) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.75 M 0.23 C Shift Assignments>> CA :: 53.579(D) CB :: 18.722(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.933(D) HA :: 4.113(D) HB1 :: 1.417(D) HB2 :: 1.417(D) HB3 :: 1.417(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 62.476(D) CB :: 38.639(D) CG1 :: 28.227(D) CG2 :: 17.289(D) CD1 :: 13.117(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 :: 7.923(D) HA :: 3.883(D) HB :: 1.728(D) HG12 :: 1.064(D) HG13 :: 1.420(D) HG21 :: 0.756(D) HG22 :: 0.756(D) HG23 :: 0.756(D) HD11 :: 0.597(D) HD12 :: 0.597(D) HD13 :: 0.597(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) 1.Q12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Q 0.74 M 0.15 R 0.08 C Shift Assignments>> CA :: 56.010(D) CB :: 29.308(D) CG :: 33.703(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 :: 8.109(D) HA :: 4.075(D) HB2 :: 1.772(D) HB3 :: 1.842(D) HG2 :: 2.062(D) HG3 :: 2.092(D) HE21 :: 6.792(D) HE22 :: 7.152(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) 1.H13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> W 0.5 H 0.49 C Shift Assignments>> CA :: 55.573(D) CB :: 28.649(D) CD2 :: 120.055(D) CE1 :: 136.198(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 :: 8.269(D) HA :: 4.582(D) HB2 :: 2.944(D) HB3 :: 3.193(D) HD2 :: 7.119(D) HE1 :: 8.395(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) 1.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.084(D) CB :: 38.834(D) CG1 :: 27.381(D) CG2 :: 17.401(D) CD1 :: 12.864(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 :: 8.149(D) HA :: 4.160(D) HB :: 1.790(D) HG12 :: 1.143(D) HG13 :: 1.465(D) HG21 :: 0.863(D) HG22 :: 0.863(D) HG23 :: 0.863(D) HD11 :: 0.833(D) HD12 :: 0.833(D) HD13 :: 0.833(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) 1.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 56.540(D) CB :: 63.241(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.701(D) HA :: 4.749(D) HB2 :: 3.826(D) HB3 :: 3.889(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) 1.P16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.372(D) CB :: 32.302(D) CG :: 27.466(D) CD :: 50.961(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 :: 4.425(D) HB2 :: 1.925(D) HB3 :: 2.310(D) HG2 :: 2.031(D) HG3 :: 2.031(D) HD2 :: 3.751(D) HD3 :: 3.872(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.ORN17 Overall Status: Residue type ORN not supported. 1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 62.184(D) CB :: 70.008(D) CG2 :: 21.767(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 :: 8.302(D) HA :: 4.299(D) HB :: 4.151(D) HG21 :: 1.191(D) HG22 :: 1.191(D) HG23 :: 1.191(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) 1.I19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.172(D) CB :: 38.883(D) CG1 :: 27.399(D) CG2 :: 17.421(D) CD1 :: 12.948(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 :: 8.392(D) HA :: 4.125(D) HB :: 1.838(D) HG12 :: 1.188(D) HG13 :: 1.486(D) HG21 :: 0.911(D) HG22 :: 0.911(D) HG23 :: 0.911(D) HD11 :: 0.859(D) HD12 :: 0.859(D) HD13 :: 0.859(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) 1.A20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.89 M 0.1 C Shift Assignments>> CA :: 52.533(D) CB :: 19.199(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.499(D) HA :: 4.293(D) HB1 :: 1.370(D) HB2 :: 1.370(D) HB3 :: 1.370(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.M21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.79 A 0.2 C Shift Assignments>> CA :: 55.519(D) CB :: 33.093(D) CG :: 31.962(D) CE :: 16.993(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.483(D) HA :: 4.418(D) HB2 :: 2.014(D) HB3 :: 2.045(D) HG2 :: 2.558(D) HG3 :: 2.612(D) HE1 :: 2.092(D) HE2 :: 2.092(D) HE3 :: 2.092(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.ORN22 Overall Status: Residue type ORN not supported. 1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.89 M 0.1 C Shift Assignments>> CA :: 52.533(D) CB :: 19.199(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.503(D) HA :: 4.294(D) HB1 :: 1.372(D) HB2 :: 1.372(D) HB3 :: 1.372(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.224(D) CB :: 38.858(D) CG1 :: 27.400(D) CG2 :: 17.503(D) CD1 :: 12.906(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 :: 8.340(D) HA :: 4.103(D) HB :: 1.829(D) HG12 :: 1.179(D) HG13 :: 1.477(D) HG21 :: 0.886(D) HG22 :: 0.886(D) HG23 :: 0.886(D) HD11 :: 0.841(D) HD12 :: 0.841(D) HD13 :: 0.841(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) 1.N25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.59 D 0.23 F 0.08 Y 0.08 C Shift Assignments>> CA :: 53.098(D) CB :: 38.999(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 :: 8.598(D) HA :: 4.665(D) HB2 :: 2.670(D) HB3 :: 2.726(D) HD21 :: 6.981(D) HD22 :: 7.660(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) 1.N26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.62 D 0.2 Y 0.08 F 0.07 C Shift Assignments>> CA :: 53.032(D) CB :: 38.785(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 :: 8.502(D) HA :: 4.679(D) HB2 :: 2.680(D) HB3 :: 2.749(D) HD21 :: 6.941(D) HD22 :: 7.639(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) 1.Y27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 58.474(D) CB :: 38.510(D) CD1 :: 133.238(D) CD2 :: 133.238(D) CE1 :: 118.260(D) CE2 :: 118.260(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.241(D) HA :: 4.436(D) HB2 :: 2.915(D) HB3 :: 2.915(D) HD1 :: 7.025(D) HD2 :: 7.025(D) HE1 :: 6.784(D) HE2 :: 6.784(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) 1.ORN28 Overall Status: Residue type ORN not supported. 1.W29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 57.923(D) CB :: 29.514(D) CD1 :: 127.472(D) CE3 :: 121.098(D) CZ2 :: 114.787(D) CZ3 :: 122.286(D) CH2 :: 124.836(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.257(D) HA :: 4.507(D) HB2 :: 3.265(D) HB3 :: 3.265(D) HD1 :: 7.281(D) HE1 :: 10.232(D) HE3 :: 7.645(D) HZ2 :: 7.464(D) HZ3 :: 7.163(D) HH2 :: 7.228(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) 1.ORN30 Overall Status: Residue type ORN not supported. 1.NH231 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 23 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 23 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 92 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 176 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F3 CA = 56.684(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.8700e-01 1.F3 CB = 40.909(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.6014e-01 1.F3 CD1 = 131.864(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.0980e-01 1.F3 CD2 = 131.864(D), Expected = 131.63, Std = 1.1200, ChiSquare = 8.3450e-01 1.F3 CE1 = 131.468(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.5984e-01 1.F3 CE2 = 131.468(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.3096e-01 1.F3 CZ = 129.900(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.2944e-01 1.F3 H = 8.680(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.5672e-01 1.F3 HA = 5.027(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.8612e-01 1.F3 HB2 = 2.678(D), Expected = 3.00, Std = 0.3700, ChiSquare = 3.8415e-01 1.F3 HB3 = 3.260(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.0937e-01 1.F3 HD1 = 7.114(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.6171e-01 1.F3 HD2 = 7.114(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.6171e-01 1.F3 HE1 = 7.308(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.6205e-01 1.F3 HE2 = 7.308(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.7616e-01 1.F3 HZ = 7.271(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.1877e-01 1.T4 CA = 61.587(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.0692e-01 1.T4 CB = 70.569(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.0675e-01 1.T4 CG2 = 21.706(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.8823e-01 1.T4 H = 8.646(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.1257e-01 1.T4 HA = 4.423(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.3856e-01 1.T4 HB = 4.464(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.7298e-01 1.T4 HG21 = 1.288(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1991e-01 1.T4 HG22 = 1.288(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1991e-01 1.T4 HG23 = 1.288(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.1991e-01 1.A6 CA = 53.862(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1538e-01 1.A6 CB = 18.785(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0215e-01 1.A6 H = 8.617(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.8706e-01 1.A6 HA = 4.265(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.9093e-01 1.A6 HB1 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.A6 HB2 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.A6 HB3 = 1.388(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8380e-01 1.Q7 CA = 57.186(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.7346e-01 1.Q7 CB = 29.330(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3868e-01 1.Q7 CG = 34.157(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.2060e-01 1.Q7 H = 8.255(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.5270e-01 1.Q7 HA = 4.153(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.9031e-01 1.Q7 HB2 = 1.907(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.6732e-01 1.Q7 HB3 = 2.180(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.6771e-01 1.Q7 HG2 = 2.325(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.8523e-01 1.Q7 HG3 = 2.325(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.0394e-01 1.Q7 HE21 = 6.976(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.5743e-01 1.Q7 HE22 = 7.620(D), Expected = 7.02, Std = 0.4400, ChiSquare = 1.7268e-01 1.W8 CA = 58.809(D), Expected = 57.66, Std = 2.5800, ChiSquare = 6.5607e-01 1.W8 CB = 29.740(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.9314e-01 1.W8 CD1 = 127.377(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.3566e-01 1.W8 CE3 = 120.842(D), Expected = 120.43, Std = 1.7900, ChiSquare = 8.1796e-01 1.W8 CZ2 = 114.787(D), Expected = 114.26, Std = 1.1200, ChiSquare = 6.3797e-01 1.W8 CZ3 = 122.116(D), Expected = 121.35, Std = 1.5300, ChiSquare = 6.1661e-01 1.W8 CH2 = 124.836(D), Expected = 123.86, Std = 1.4200, ChiSquare = 4.9188e-01 1.W8 H = 8.529(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.6225e-01 1.W8 HA = 4.440(D), Expected = 4.68, Std = 0.5300, ChiSquare = 6.5067e-01 1.W8 HB2 = 3.247(D), Expected = 3.19, Std = 0.3500, ChiSquare = 8.7063e-01 1.W8 HB3 = 3.247(D), Expected = 3.12, Std = 0.3600, ChiSquare = 7.2425e-01 1.W8 HD1 = 7.113(D), Expected = 7.14, Std = 0.3600, ChiSquare = 9.4021e-01 1.W8 HE1 = 10.188(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.7002e-01 1.W8 HE3 = 7.379(D), Expected = 7.31, Std = 0.4100, ChiSquare = 8.6635e-01 1.W8 HZ2 = 7.466(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.7300e-01 1.W8 HZ3 = 7.098(D), Expected = 6.86, Std = 0.4000, ChiSquare = 5.5184e-01 1.W8 HH2 = 7.223(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.3323e-01 1.F9 CA = 59.276(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.4167e-01 1.F9 CB = 39.647(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.6964e-01 1.F9 CD1 = 132.049(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.9103e-01 1.F9 CD2 = 132.049(D), Expected = 131.63, Std = 1.1200, ChiSquare = 7.0832e-01 1.F9 CE1 = 131.429(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.8021e-01 1.F9 CE2 = 131.429(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.5383e-01 1.F9 CZ = 129.887(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.3591e-01 1.F9 H = 8.058(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.7489e-01 1.F9 HA = 4.279(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.3803e-01 1.F9 HB2 = 2.995(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.8922e-01 1.F9 HB3 = 3.060(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.4518e-01 1.F9 HD1 = 7.191(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7260e-01 1.F9 HD2 = 7.191(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.7260e-01 1.F9 HE1 = 7.270(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.3994e-01 1.F9 HE2 = 7.270(D), Expected = 7.08, Std = 0.3200, ChiSquare = 5.5268e-01 1.F9 HZ = 7.174(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.7866e-01 1.A10 CA = 53.579(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.2453e-01 1.A10 CB = 18.722(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7495e-01 1.A10 H = 7.933(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5632e-01 1.A10 HA = 4.113(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.3831e-01 1.A10 HB1 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.A10 HB2 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.A10 HB3 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.I11 CA = 62.476(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.4659e-01 1.I11 CB = 38.639(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9645e-01 1.I11 CG1 = 28.227(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.5828e-01 1.I11 CG2 = 17.289(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.5935e-01 1.I11 CD1 = 13.117(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.5133e-01 1.I11 H = 7.923(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.9958e-01 1.I11 HA = 3.883(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.9586e-01 1.I11 HB = 1.728(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.5769e-01 1.I11 HG12 = 1.064(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.8920e-01 1.I11 HG13 = 1.420(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.7481e-01 1.I11 HG21 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I11 HG22 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I11 HG23 = 0.756(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.5865e-01 1.I11 HD11 = 0.597(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7472e-01 1.I11 HD12 = 0.597(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7472e-01 1.I11 HD13 = 0.597(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7472e-01 1.Q12 CA = 56.010(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.9357e-01 1.Q12 CB = 29.308(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.4831e-01 1.Q12 CG = 33.703(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.5905e-01 1.Q12 H = 8.109(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.5077e-01 1.Q12 HA = 4.075(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.5763e-01 1.Q12 HB2 = 1.772(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.6614e-01 1.Q12 HB3 = 1.842(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.2496e-01 1.Q12 HG2 = 2.062(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.3930e-01 1.Q12 HG3 = 2.092(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.9476e-01 1.Q12 HE21 = 6.792(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.1947e-01 1.Q12 HE22 = 7.152(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.6418e-01 1.H13 CA = 55.573(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.8184e-01 1.H13 CB = 28.649(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.4213e-01 1.H13 CD2 = 120.055(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.9879e-01 1.H13 CE1 = 136.198(D), Expected = 137.71, Std = 2.1200, ChiSquare = 4.7572e-01 1.H13 H = 8.269(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.6598e-01 1.H13 HA = 4.582(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.4808e-01 1.H13 HB2 = 2.944(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.6477e-01 1.H13 HB3 = 3.193(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.8722e-01 1.H13 HD2 = 7.119(D), Expected = 7.00, Std = 0.4300, ChiSquare = 7.8198e-01 1.H13 HE1 = 8.395(D), Expected = 7.95, Std = 0.4800, ChiSquare = 3.5388e-01 1.I14 CA = 61.084(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.4440e-01 1.I14 CB = 38.834(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.1956e-01 1.I14 CG1 = 27.381(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.4474e-01 1.I14 CG2 = 17.401(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.2443e-01 1.I14 CD1 = 12.864(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.3467e-01 1.I14 H = 8.149(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.4724e-01 1.I14 HA = 4.160(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.7151e-01 1.I14 HB = 1.790(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.7249e-01 1.I14 HG12 = 1.143(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.3197e-01 1.I14 HG13 = 1.465(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.0239e-01 1.I14 HG21 = 0.863(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3051e-01 1.I14 HG22 = 0.863(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3051e-01 1.I14 HG23 = 0.863(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3051e-01 1.I14 HD11 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.I14 HD12 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.I14 HD13 = 0.833(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9779e-01 1.S15 CA = 56.540(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.9228e-01 1.S15 CB = 63.241(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.0565e-01 1.S15 H = 8.701(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.7550e-01 1.S15 HA = 4.749(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.0127e-01 1.S15 HB2 = 3.826(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.2899e-01 1.S15 HB3 = 3.889(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.8515e-01 1.P16 CA = 63.372(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.7796e-01 1.P16 CB = 32.302(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.0168e-01 1.P16 CG = 27.466(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.8596e-01 1.P16 CD = 50.961(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.1732e-01 1.P16 HA = 4.425(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.3961e-01 1.P16 HB2 = 1.925(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.5787e-01 1.P16 HB3 = 2.310(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.8918e-01 1.P16 HG2 = 2.031(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4457e-01 1.P16 HG3 = 2.031(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9139e-01 1.P16 HD2 = 3.751(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.7291e-01 1.P16 HD3 = 3.872(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.0171e-01 1.T18 CA = 62.184(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8891e-01 1.T18 CB = 70.008(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.6458e-01 1.T18 CG2 = 21.767(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.4501e-01 1.T18 H = 8.302(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2034e-01 1.T18 HA = 4.299(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.3731e-01 1.T18 HB = 4.151(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.5409e-01 1.T18 HG21 = 1.191(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2452e-01 1.T18 HG22 = 1.191(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2452e-01 1.T18 HG23 = 1.191(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.2452e-01 1.I19 CA = 61.172(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7018e-01 1.I19 CB = 38.883(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.0033e-01 1.I19 CG1 = 27.399(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.5314e-01 1.I19 CG2 = 17.421(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.3612e-01 1.I19 CD1 = 12.948(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.7287e-01 1.I19 H = 8.392(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.6918e-01 1.I19 HA = 4.125(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.2176e-01 1.I19 HB = 1.838(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.4148e-01 1.I19 HG12 = 1.188(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.1809e-01 1.I19 HG13 = 1.486(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.7032e-01 1.I19 HG21 = 0.911(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0152e-01 1.I19 HG22 = 0.911(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0152e-01 1.I19 HG23 = 0.911(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0152e-01 1.I19 HD11 = 0.859(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3708e-01 1.I19 HD12 = 0.859(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3708e-01 1.I19 HD13 = 0.859(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3708e-01 1.A20 CA = 52.533(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5917e-01 1.A20 CB = 19.199(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1774e-01 1.A20 H = 8.499(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1825e-01 1.A20 HA = 4.293(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4021e-01 1.A20 HB1 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A20 HB2 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.A20 HB3 = 1.370(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3868e-01 1.M21 CA = 55.519(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.9099e-01 1.M21 CB = 33.093(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.6332e-01 1.M21 CG = 31.962(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.6912e-01 1.M21 CE = 16.993(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.6113e-01 1.M21 H = 8.483(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.1014e-01 1.M21 HA = 4.418(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.8670e-01 1.M21 HB2 = 2.014(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.6247e-01 1.M21 HB3 = 2.045(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.7149e-01 1.M21 HG2 = 2.558(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.9337e-01 1.M21 HG3 = 2.612(D), Expected = 2.39, Std = 0.3800, ChiSquare = 5.5908e-01 1.M21 HE1 = 2.092(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6057e-01 1.M21 HE2 = 2.092(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6057e-01 1.M21 HE3 = 2.092(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.6057e-01 1.A23 CA = 52.533(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5917e-01 1.A23 CB = 19.199(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1774e-01 1.A23 H = 8.503(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1356e-01 1.A23 HA = 4.294(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3841e-01 1.A23 HB1 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.A23 HB2 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.A23 HB3 = 1.372(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.3257e-01 1.I24 CA = 61.224(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.8548e-01 1.I24 CB = 38.858(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.1013e-01 1.I24 CG1 = 27.400(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.5360e-01 1.I24 CG2 = 17.503(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.8416e-01 1.I24 CD1 = 12.906(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.5369e-01 1.I24 H = 8.340(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2969e-01 1.I24 HA = 4.103(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.9064e-01 1.I24 HB = 1.829(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.6582e-01 1.I24 HG12 = 1.179(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.0065e-01 1.I24 HG13 = 1.477(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.8393e-01 1.I24 HG21 = 0.886(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6746e-01 1.I24 HG22 = 0.886(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6746e-01 1.I24 HG23 = 0.886(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.6746e-01 1.I24 HD11 = 0.841(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7878e-01 1.I24 HD12 = 0.841(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7878e-01 1.I24 HD13 = 0.841(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7878e-01 1.N25 CA = 53.098(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.1413e-01 1.N25 CB = 38.999(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.5492e-01 1.N25 H = 8.598(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.8216e-01 1.N25 HA = 4.665(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8892e-01 1.N25 HB2 = 2.670(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.5155e-01 1.N25 HB3 = 2.726(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.4202e-01 1.N25 HD21 = 6.981(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.4204e-01 1.N25 HD22 = 7.660(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.8859e-01 1.N26 CA = 53.032(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.8700e-01 1.N26 CB = 38.785(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.5517e-01 1.N26 H = 8.502(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.9707e-01 1.N26 HA = 4.679(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8006e-01 1.N26 HB2 = 2.680(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7496e-01 1.N26 HB3 = 2.749(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9758e-01 1.N26 HD21 = 6.941(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.9417e-01 1.N26 HD22 = 7.639(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.0850e-01 1.Y27 CA = 58.474(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.9099e-01 1.Y27 CB = 38.510(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.0766e-01 1.Y27 CD1 = 133.238(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.8916e-01 1.Y27 CD2 = 133.238(D), Expected = 132.73, Std = 1.3000, ChiSquare = 6.9597e-01 1.Y27 CE1 = 118.260(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.8154e-01 1.Y27 CE2 = 118.260(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.6030e-01 1.Y27 H = 8.241(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.1382e-01 1.Y27 HA = 4.436(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.2902e-01 1.Y27 HB2 = 2.915(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.8922e-01 1.Y27 HB3 = 2.915(D), Expected = 2.84, Std = 0.3900, ChiSquare = 8.4750e-01 1.Y27 HD1 = 7.025(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.5150e-01 1.Y27 HD2 = 7.025(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.5150e-01 1.Y27 HE1 = 6.784(D), Expected = 6.70, Std = 0.2300, ChiSquare = 7.1495e-01 1.Y27 HE2 = 6.784(D), Expected = 6.71, Std = 0.2300, ChiSquare = 7.4765e-01 1.W29 CA = 57.923(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.1881e-01 1.W29 CB = 29.514(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.0509e-01 1.W29 CD1 = 127.472(D), Expected = 126.51, Std = 1.8300, ChiSquare = 5.9911e-01 1.W29 CE3 = 121.098(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.0901e-01 1.W29 CZ2 = 114.787(D), Expected = 114.26, Std = 1.1200, ChiSquare = 6.3797e-01 1.W29 CZ3 = 122.286(D), Expected = 121.35, Std = 1.5300, ChiSquare = 5.4069e-01 1.W29 CH2 = 124.836(D), Expected = 123.86, Std = 1.4200, ChiSquare = 4.9188e-01 1.W29 H = 8.257(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.6668e-01 1.W29 HA = 4.507(D), Expected = 4.68, Std = 0.5300, ChiSquare = 7.4411e-01 1.W29 HB2 = 3.265(D), Expected = 3.19, Std = 0.3500, ChiSquare = 8.3032e-01 1.W29 HB3 = 3.265(D), Expected = 3.12, Std = 0.3600, ChiSquare = 6.8711e-01 1.W29 HD1 = 7.281(D), Expected = 7.14, Std = 0.3600, ChiSquare = 6.9530e-01 1.W29 HE1 = 10.232(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.1786e-01 1.W29 HE3 = 7.645(D), Expected = 7.31, Std = 0.4100, ChiSquare = 4.1389e-01 1.W29 HZ2 = 7.464(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.7713e-01 1.W29 HZ3 = 7.163(D), Expected = 6.86, Std = 0.4000, ChiSquare = 4.4875e-01 1.W29 HH2 = 7.228(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.2484e-01