Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ORN1 Overall Status: Residue type ORN not supported. 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.989(D) CB :: 32.251(D) CG :: 27.410(D) CD :: 50.708(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 :: 4.468(D) HB2 :: 1.833(D) HB3 :: 2.303(D) HG2 :: 1.991(D) HG3 :: 1.991(D) HD2 :: 3.586(D) HD3 :: 3.741(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.F3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 57.638(D) CB :: 39.640(D) CD1 :: 131.622(D) CD2 :: 131.622(D) CE1 :: 131.569(D) CE2 :: 131.569(D) CZ :: 129.904(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 :: 8.673(D) HA :: 4.733(D) HB2 :: 2.976(D) HB3 :: 3.108(D) HD1 :: 7.178(D) HD2 :: 7.178(D) HE1 :: 7.329(D) HE2 :: 7.329(D) HZ :: 7.285(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 :: 61.133(D) CB :: 70.514(D) CG2 :: 21.592(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 :: 8.394(D) HA :: 4.347(D) HB :: 4.318(D) HG21 :: 1.221(D) HG22 :: 1.221(D) HG23 :: 1.221(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 0.77 M 0.21 C Shift Assignments>> CA :: 53.490(D) CB :: 18.811(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.577(D) HA :: 4.246(D) HB1 :: 1.367(D) HB2 :: 1.367(D) HB3 :: 1.367(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 0.78 M 0.12 R 0.07 I 0.02 C Shift Assignments>> CA :: 56.799(D) CB :: 29.252(D) CG :: 34.059(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 :: 8.281(D) HA :: 4.143(D) HB2 :: 1.837(D) HB3 :: 2.038(D) HG2 :: 2.270(D) HG3 :: 2.270(D) HE21 :: 6.963(D) HE22 :: 7.600(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 :: 58.539(D) CB :: 29.750(D) CD1 :: 127.279(D) CE3 :: 120.779(D) CZ2 :: 114.731(D) CZ3 :: 122.077(D) CH2 :: 124.727(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 :: 8.400(D) HA :: 4.471(D) HB2 :: 3.230(D) HB3 :: 3.230(D) HD1 :: 7.126(D) HE1 :: 10.163(D) HE3 :: 7.441(D) HZ2 :: 7.459(D) HZ3 :: 7.115(D) HH2 :: 7.220(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 :: 58.695(D) CB :: 39.754(D) CD1 :: 131.999(D) CD2 :: 131.999(D) CE1 :: 131.390(D) CE2 :: 131.390(D) CZ :: 129.857(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 :: 8.018(D) HA :: 4.294(D) HB2 :: 2.946(D) HB3 :: 3.020(D) HD1 :: 7.179(D) HD2 :: 7.179(D) HE1 :: 7.278(D) HE2 :: 7.278(D) HZ :: 7.198(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 0.8 M 0.19 C Shift Assignments>> CA :: 53.189(D) CB :: 18.788(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.982(D) HA :: 4.105(D) HB1 :: 1.392(D) HB2 :: 1.392(D) HB3 :: 1.392(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 :: 61.944(D) CB :: 38.631(D) CG1 :: 27.951(D) CG2 :: 17.330(D) CD1 :: 13.125(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 :: 7.941(D) HA :: 3.962(D) HB :: 1.778(D) HG12 :: 1.141(D) HG13 :: 1.444(D) HG21 :: 0.805(D) HG22 :: 0.805(D) HG23 :: 0.805(D) HD11 :: 0.736(D) HD12 :: 0.736(D) HD13 :: 0.736(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 0.16 R 0.08 C Shift Assignments>> CA :: 55.791(D) CB :: 29.328(D) CG :: 33.654(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 :: 8.187(D) HA :: 4.129(D) HB2 :: 1.804(D) HB3 :: 1.885(D) HG2 :: 2.139(D) HG3 :: 2.139(D) HE21 :: 6.831(D) HE22 :: 7.266(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>> H 0.5 W 0.49 C Shift Assignments>> CA :: 55.393(D) CB :: 28.785(D) CD2 :: 120.059(D) CE1 :: 136.236(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 :: 8.397(D) HA :: 4.608(D) HB2 :: 2.988(D) HB3 :: 3.193(D) HD2 :: 7.145(D) HE1 :: 8.429(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 :: 60.858(D) CB :: 38.814(D) CG1 :: 27.951(D) CG2 :: 17.303(D) CD1 :: 12.779(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 :: 8.231(D) HA :: 4.174(D) HB :: 1.795(D) HG12 :: 1.140(D) HG13 :: 1.453(D) HG21 :: 0.868(D) HG22 :: 0.868(D) HG23 :: 0.868(D) HD11 :: 0.836(D) HD12 :: 0.836(D) HD13 :: 0.836(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 :: 56.394 CB :: 63.150(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.722(D) HA :: 4.752 HB2 :: 3.824(D) HB3 :: 3.891(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 :: 63.252(D) CB :: 32.251(D) CG :: 27.462(D) CD :: 50.916(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 :: 4.430(D) HB2 :: 1.924(D) HB3 :: 2.313(D) HG2 :: 2.030(D) HG3 :: 2.030(D) HD2 :: 3.753(D) HD3 :: 3.878(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 :: 62.073(D) CB :: 69.925(D) CG2 :: 21.717(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 :: 8.313(D) HA :: 4.302(D) HB :: 4.149(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 :: 61.047(D) CB :: 38.849(D) CG1 :: 27.335(D) CG2 :: 17.385(D) CD1 :: 12.937(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 :: 8.400(D) HA :: 4.124(D) HB :: 1.839(D) HG12 :: 1.180(D) HG13 :: 1.481(D) HG21 :: 0.909(D) HG22 :: 0.909(D) HG23 :: 0.909(D) HD11 :: 0.864(D) HD12 :: 0.864(D) HD13 :: 0.864(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 :: 52.416(D) CB :: 19.117(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.506(D) HA :: 4.295(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 0.78 A 0.21 C Shift Assignments>> CA :: 55.428(D) CB :: 33.064(D) CG :: 31.924(D) CE :: 16.951(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 :: 8.490(D) HA :: 4.418(D) HB2 :: 2.006(D) HB3 :: 2.045(D) HG2 :: 2.559(D) HG3 :: 2.617(D) HE1 :: 2.095(D) HE2 :: 2.095(D) HE3 :: 2.095(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 :: 52.416(D) CB :: 19.117(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.500(D) HA :: 4.290(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 :: 61.172(D) CB :: 38.843(D) CG1 :: 27.335(D) CG2 :: 17.564(D) CD1 :: 12.936(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 :: 8.348(D) HA :: 4.103(D) HB :: 1.831(D) HG12 :: 1.180(D) HG13 :: 1.479(D) HG21 :: 0.886(D) HG22 :: 0.886(D) HG23 :: 0.886(D) HD11 :: 0.861(D) HD12 :: 0.861(D) HD13 :: 0.861(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 0.77 F 0.1 Y 0.1 C Shift Assignments>> CA :: 53.020(D) CB :: 38.951(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 :: 8.602(D) HA :: 4.670(D) HB2 :: 2.675(D) HB3 :: 2.717(D) HD21 :: 6.983(D) HD22 :: 7.662(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 0.8 F 0.09 Y 0.09 M 0.01 C Shift Assignments>> CA :: 52.841(D) CB :: 38.768(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 :: 8.508(D) HA :: 4.679(D) HB2 :: 2.683(D) HB3 :: 2.753(D) HD21 :: 6.940(D) HD22 :: 7.642(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 :: 58.367(D) CB :: 38.474(D) CD1 :: 133.194(D) CD2 :: 133.194(D) CE1 :: 118.220(D) CE2 :: 118.220(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 :: 8.244(D) HA :: 4.437(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 :: 57.822(D) CB :: 29.466(D) CD1 :: 127.423(D) CE3 :: 121.052(D) CZ2 :: 114.731(D) CZ3 :: 122.241(D) CH2 :: 124.834(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 :: 8.262(D) HA :: 4.507(D) HB2 :: 3.265(D) HB3 :: 3.265(D) HD1 :: 7.282(D) HE1 :: 10.236(D) HE3 :: 7.646(D) HZ2 :: 7.463(D) HZ3 :: 7.161(D) HH2 :: 7.225(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: 24 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 24 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 24 #Suspicious: 0 C Shift Results: #Consistent: 1 #Duplicate: 95 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 182 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 CA = 62.989(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.2249e-01 1.P2 CB = 32.251(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3398e-01 1.P2 CG = 27.410(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.2573e-01 1.P2 CD = 50.708(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.9512e-01 1.P2 HA = 4.468(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.3674e-01 1.P2 HB2 = 1.833(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.8037e-01 1.P2 HB3 = 2.303(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.9997e-01 1.P2 HG2 = 1.991(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.4400e-01 1.P2 HG3 = 1.991(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.8273e-01 1.P2 HD2 = 3.586(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.5491e-01 1.P2 HD3 = 3.741(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.3695e-01 1.F3 CA = 57.638(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.6345e-01 1.F3 CB = 39.640(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.6701e-01 1.F3 CD1 = 131.622(D), Expected = 131.58, Std = 1.1800, ChiSquare = 9.7161e-01 1.F3 CD2 = 131.622(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.9430e-01 1.F3 CE1 = 131.569(D), Expected = 130.71, Std = 1.3000, ChiSquare = 5.0876e-01 1.F3 CE2 = 131.569(D), Expected = 130.76, Std = 1.1300, ChiSquare = 4.7404e-01 1.F3 CZ = 129.904(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.2745e-01 1.F3 H = 8.673(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.6376e-01 1.F3 HA = 4.733(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.5660e-01 1.F3 HB2 = 2.976(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.4828e-01 1.F3 HB3 = 3.108(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.5632e-01 1.F3 HD1 = 7.178(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0347e-01 1.F3 HD2 = 7.178(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0347e-01 1.F3 HE1 = 7.329(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.2184e-01 1.F3 HE2 = 7.329(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.3650e-01 1.F3 HZ = 7.285(D), Expected = 7.00, Std = 0.4200, ChiSquare = 4.9741e-01 1.T4 CA = 61.133(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.7471e-01 1.T4 CB = 70.514(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.3053e-01 1.T4 CG2 = 21.592(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.6982e-01 1.T4 H = 8.394(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0383e-01 1.T4 HA = 4.347(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.1389e-01 1.T4 HB = 4.318(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.5380e-01 1.T4 HG21 = 1.221(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2471e-01 1.T4 HG22 = 1.221(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2471e-01 1.T4 HG23 = 1.221(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2471e-01 1.A6 CA = 53.490(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5969e-01 1.A6 CB = 18.811(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1341e-01 1.A6 H = 8.577(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.2979e-01 1.A6 HA = 4.246(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.7462e-01 1.A6 HB1 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A6 HB2 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A6 HB3 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.Q7 CA = 56.799(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.1478e-01 1.Q7 CB = 29.252(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.7282e-01 1.Q7 CG = 34.059(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.8765e-01 1.Q7 H = 8.281(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.1765e-01 1.Q7 HA = 4.143(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7286e-01 1.Q7 HB2 = 1.837(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.9421e-01 1.Q7 HB3 = 2.038(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.4874e-01 1.Q7 HG2 = 2.270(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.5308e-01 1.Q7 HG3 = 2.270(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.4502e-01 1.Q7 HE21 = 6.963(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.3819e-01 1.Q7 HE22 = 7.600(D), Expected = 7.02, Std = 0.4400, ChiSquare = 1.8744e-01 1.W8 CA = 58.539(D), Expected = 57.66, Std = 2.5800, ChiSquare = 7.3333e-01 1.W8 CB = 29.750(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.9708e-01 1.W8 CD1 = 127.279(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.7433e-01 1.W8 CE3 = 120.779(D), Expected = 120.43, Std = 1.7900, ChiSquare = 8.4541e-01 1.W8 CZ2 = 114.731(D), Expected = 114.26, Std = 1.1200, ChiSquare = 6.7409e-01 1.W8 CZ3 = 122.077(D), Expected = 121.35, Std = 1.5300, ChiSquare = 6.3467e-01 1.W8 CH2 = 124.727(D), Expected = 123.86, Std = 1.4200, ChiSquare = 5.4149e-01 1.W8 H = 8.400(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.8926e-01 1.W8 HA = 4.471(D), Expected = 4.68, Std = 0.5300, ChiSquare = 6.9333e-01 1.W8 HB2 = 3.230(D), Expected = 3.19, Std = 0.3500, ChiSquare = 9.0901e-01 1.W8 HB3 = 3.230(D), Expected = 3.12, Std = 0.3600, ChiSquare = 7.5994e-01 1.W8 HD1 = 7.126(D), Expected = 7.14, Std = 0.3600, ChiSquare = 9.6898e-01 1.W8 HE1 = 10.163(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.9992e-01 1.W8 HE3 = 7.441(D), Expected = 7.31, Std = 0.4100, ChiSquare = 7.4934e-01 1.W8 HZ2 = 7.459(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.8753e-01 1.W8 HZ3 = 7.115(D), Expected = 6.86, Std = 0.4000, ChiSquare = 5.2380e-01 1.W8 HH2 = 7.220(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.3830e-01 1.F9 CA = 58.695(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.1087e-01 1.F9 CB = 39.754(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.1010e-01 1.F9 CD1 = 131.999(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.2253e-01 1.F9 CD2 = 131.999(D), Expected = 131.63, Std = 1.1200, ChiSquare = 7.4180e-01 1.F9 CE1 = 131.390(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.0092e-01 1.F9 CE2 = 131.390(D), Expected = 130.76, Std = 1.1300, ChiSquare = 5.7717e-01 1.F9 CZ = 129.857(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.5095e-01 1.F9 H = 8.018(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.3479e-01 1.F9 HA = 4.294(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.5554e-01 1.F9 HB2 = 2.946(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.8396e-01 1.F9 HB3 = 3.020(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.2198e-01 1.F9 HD1 = 7.179(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0107e-01 1.F9 HD2 = 7.179(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0107e-01 1.F9 HE1 = 7.278(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.2301e-01 1.F9 HE2 = 7.278(D), Expected = 7.08, Std = 0.3200, ChiSquare = 5.3608e-01 1.F9 HZ = 7.198(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.3733e-01 1.A10 CA = 53.189(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.8026e-01 1.A10 CB = 18.788(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0344e-01 1.A10 H = 7.982(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1636e-01 1.A10 HA = 4.105(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.2463e-01 1.A10 HB1 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A10 HB2 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.A10 HB3 = 1.392(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7167e-01 1.I11 CA = 61.944(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.0082e-01 1.I11 CB = 38.631(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9961e-01 1.I11 CG1 = 27.951(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.8593e-01 1.I11 CG2 = 17.330(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8309e-01 1.I11 CD1 = 13.125(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.5508e-01 1.I11 H = 7.941(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.1811e-01 1.I11 HA = 3.962(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.9706e-01 1.I11 HB = 1.778(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.9450e-01 1.I11 HG12 = 1.141(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.2822e-01 1.I11 HG13 = 1.444(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.3558e-01 1.I11 HG21 = 0.805(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I11 HG22 = 0.805(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I11 HG23 = 0.805(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I11 HD11 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01 1.I11 HD12 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01 1.I11 HD13 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01 1.Q12 CA = 55.791(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.1584e-01 1.Q12 CB = 29.328(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3956e-01 1.Q12 CG = 33.654(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.2392e-01 1.Q12 H = 8.187(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.5540e-01 1.Q12 HA = 4.129(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.4862e-01 1.Q12 HB2 = 1.804(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.2512e-01 1.Q12 HB3 = 1.885(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.2970e-01 1.Q12 HG2 = 2.139(D), Expected = 2.32, Std = 0.2700, ChiSquare = 5.0262e-01 1.Q12 HG3 = 2.139(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.0258e-01 1.Q12 HE21 = 6.831(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.6341e-01 1.Q12 HE22 = 7.266(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.7610e-01 1.H13 CA = 55.393(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.2564e-01 1.H13 CB = 28.785(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.8212e-01 1.H13 CD2 = 120.059(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.9971e-01 1.H13 CE1 = 136.236(D), Expected = 137.71, Std = 2.1200, ChiSquare = 4.8688e-01 1.H13 H = 8.397(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.1741e-01 1.H13 HA = 4.608(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.9629e-01 1.H13 HB2 = 2.988(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.5572e-01 1.H13 HB3 = 3.193(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.8722e-01 1.H13 HD2 = 7.145(D), Expected = 7.00, Std = 0.4300, ChiSquare = 7.3596e-01 1.H13 HE1 = 8.429(D), Expected = 7.95, Std = 0.4800, ChiSquare = 3.1832e-01 1.I14 CA = 60.858(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.7902e-01 1.I14 CB = 38.814(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.2742e-01 1.I14 CG1 = 27.951(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.8593e-01 1.I14 CG2 = 17.303(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.6744e-01 1.I14 CD1 = 12.779(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.9667e-01 1.I14 H = 8.231(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4256e-01 1.I14 HA = 4.174(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.9145e-01 1.I14 HB = 1.795(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.5875e-01 1.I14 HG12 = 1.140(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.2634e-01 1.I14 HG13 = 1.453(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.2122e-01 1.I14 HG21 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I14 HG22 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I14 HG23 = 0.868(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.1663e-01 1.I14 HD11 = 0.836(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.I14 HD12 = 0.836(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.I14 HD13 = 0.836(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.S15 CB = 63.150(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.6052e-01 1.S15 H = 8.722(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.5377e-01 1.S15 HB2 = 3.824(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.2276e-01 1.S15 HB3 = 3.891(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.7930e-01 1.P16 CA = 63.252(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.5907e-01 1.P16 CB = 32.251(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3398e-01 1.P16 CG = 27.462(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.8878e-01 1.P16 CD = 50.916(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.4716e-01 1.P16 HA = 4.430(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.2757e-01 1.P16 HB2 = 1.924(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.5580e-01 1.P16 HB3 = 2.313(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.8460e-01 1.P16 HG2 = 2.030(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4701e-01 1.P16 HG3 = 2.030(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.9363e-01 1.P16 HD2 = 3.753(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.6854e-01 1.P16 HD3 = 3.878(D), Expected = 3.61, Std = 0.3900, ChiSquare = 4.9197e-01 1.T18 CA = 62.073(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5474e-01 1.T18 CB = 69.925(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0477e-01 1.T18 CG2 = 21.717(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.8041e-01 1.T18 H = 8.313(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.0627e-01 1.T18 HA = 4.302(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.4203e-01 1.T18 HB = 4.149(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.4926e-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 = 61.047(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.3361e-01 1.I19 CB = 38.849(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.1367e-01 1.I19 CG1 = 27.335(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.2337e-01 1.I19 CG2 = 17.385(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.1509e-01 1.I19 CD1 = 12.937(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.6783e-01 1.I19 H = 8.400(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.5992e-01 1.I19 HA = 4.124(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.2034e-01 1.I19 HB = 1.839(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.3878e-01 1.I19 HG12 = 1.180(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.0259e-01 1.I19 HG13 = 1.481(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.7786e-01 1.I19 HG21 = 0.909(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0668e-01 1.I19 HG22 = 0.909(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0668e-01 1.I19 HG23 = 0.909(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0668e-01 1.I19 HD11 = 0.864(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2577e-01 1.I19 HD12 = 0.864(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2577e-01 1.I19 HD13 = 0.864(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.2577e-01 1.A20 CA = 52.416(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1462e-01 1.A20 CB = 19.117(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5337e-01 1.A20 H = 8.506(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1005e-01 1.A20 HA = 4.295(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3660e-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 = 55.428(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.5973e-01 1.M21 CB = 33.064(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.7365e-01 1.M21 CG = 31.924(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.4471e-01 1.M21 CE = 16.951(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.3996e-01 1.M21 H = 8.490(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.0147e-01 1.M21 HA = 4.418(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.8670e-01 1.M21 HB2 = 2.006(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.4373e-01 1.M21 HB3 = 2.045(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.7149e-01 1.M21 HG2 = 2.559(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.9126e-01 1.M21 HG3 = 2.617(D), Expected = 2.39, Std = 0.3800, ChiSquare = 5.5026e-01 1.M21 HE1 = 2.095(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.5585e-01 1.M21 HE2 = 2.095(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.5585e-01 1.M21 HE3 = 2.095(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.5585e-01 1.A23 CA = 52.416(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1462e-01 1.A23 CB = 19.117(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5337e-01 1.A23 H = 8.500(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1707e-01 1.A23 HA = 4.290(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4564e-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 = 61.172(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7018e-01 1.I24 CB = 38.843(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.1602e-01 1.I24 CG1 = 27.335(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.2337e-01 1.I24 CG2 = 17.564(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.8006e-01 1.I24 CD1 = 12.936(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.6738e-01 1.I24 H = 8.348(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2034e-01 1.I24 HA = 4.103(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.9064e-01 1.I24 HB = 1.831(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.6040e-01 1.I24 HG12 = 1.180(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.0259e-01 1.I24 HG13 = 1.479(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.8089e-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 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.I24 HD12 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.I24 HD13 = 0.861(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.3254e-01 1.N25 CA = 53.020(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.8209e-01 1.N25 CB = 38.951(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7726e-01 1.N25 H = 8.602(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.7750e-01 1.N25 HA = 4.670(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.0000e+00 1.N25 HB2 = 2.675(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.6321e-01 1.N25 HB3 = 2.717(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.2034e-01 1.N25 HD21 = 6.983(D), Expected = 7.35, Std = 0.4800, ChiSquare = 4.4452e-01 1.N25 HD22 = 7.662(D), Expected = 7.14, Std = 0.4900, ChiSquare = 2.8674e-01 1.N26 CA = 52.841(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.1004e-01 1.N26 CB = 38.768(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.6319e-01 1.N26 H = 8.508(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.8973e-01 1.N26 HA = 4.679(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8006e-01 1.N26 HB2 = 2.683(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.8204e-01 1.N26 HB3 = 2.753(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.9275e-01 1.N26 HD21 = 6.940(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.9301e-01 1.N26 HD22 = 7.642(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.0560e-01 1.Y27 CA = 58.367(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2477e-01 1.Y27 CB = 38.474(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.9530e-01 1.Y27 CD1 = 133.194(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.1706e-01 1.Y27 CD2 = 133.194(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.2115e-01 1.Y27 CE1 = 118.220(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.0747e-01 1.Y27 CE2 = 118.220(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.8625e-01 1.Y27 H = 8.244(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.1708e-01 1.Y27 HA = 4.437(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.3036e-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 = 57.822(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.4993e-01 1.W29 CB = 29.466(D), Expected = 30.01, Std = 2.0100, ChiSquare = 7.8666e-01 1.W29 CD1 = 127.423(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.1784e-01 1.W29 CE3 = 121.052(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.2823e-01 1.W29 CZ2 = 114.731(D), Expected = 114.26, Std = 1.1200, ChiSquare = 6.7409e-01 1.W29 CZ3 = 122.241(D), Expected = 121.35, Std = 1.5300, ChiSquare = 5.6033e-01 1.W29 CH2 = 124.834(D), Expected = 123.86, Std = 1.4200, ChiSquare = 4.9277e-01 1.W29 H = 8.262(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.7173e-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 = 7.282(D), Expected = 7.14, Std = 0.3600, ChiSquare = 6.9325e-01 1.W29 HE1 = 10.236(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.1315e-01 1.W29 HE3 = 7.646(D), Expected = 7.31, Std = 0.4100, ChiSquare = 4.1249e-01 1.W29 HZ2 = 7.463(D), Expected = 7.28, Std = 0.3300, ChiSquare = 5.7921e-01 1.W29 HZ3 = 7.161(D), Expected = 6.86, Std = 0.4000, ChiSquare = 4.5175e-01 1.W29 HH2 = 7.225(D), Expected = 6.98, Std = 0.3900, ChiSquare = 5.2987e-01