Assignment Validation Software (AVS)
(c) Hunter Moseley and Gaetano Montelione, 2004
1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> S 0.33 P 0.24 V 0.21 T 0.18
C Shift Assignments>> C :: 174.724(D) CB :: 63.927(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> HB2 :: 3.909(D) HB3 :: 3.909(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.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.065(D) CA :: 58.899(D) CB :: 63.934(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.628(D) HB2 :: 3.960(D) HB3 :: 3.960(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 118.327(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G82 1.G82
C Shift Assignments>> C :: 173.893(D) CA :: 45.372(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.509(D) HA2 :: 3.998(D) HA3 :: 3.998(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.732(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.L11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.31 R 0.2 D 0.17 K 0.16 F 0.07 Y 0.05 G 0.01
C Shift Assignments>> C :: 177.254(D) CA :: 55.157(D) CB :: 42.594(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 :: 8.170(D) HA :: 4.426(D) HB2 :: 1.562(D) HB3 :: 1.562(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 121.608(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.V12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.33 K 0.19 M 0.1 R 0.09 Q 0.09 H 0.07 E 0.06 P 0.03
HN Overlap>> 1.A44 1.A24 1.A63 1.A44 1.A24 1.A63 1.A62 1.A62
C Shift Assignments>> CA :: 59.975(D) CB :: 32.767
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 :: 8.260(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 :: 123.151(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.P13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> P 0.99
C Shift Assignments>> C :: 176.904(D) CA :: 63.210(D) CB :: 32.300(D) CG :: 27.582(D) CD :: 50.667
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 :: 4.432(D) HB2 :: 2.337(D) HB3 :: 2.337(D) HG2 :: 2.053(D) HG3 :: 1.954(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.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.77 G 0.12 K 0.1
C Shift Assignments>> C :: 177.123(D) CA :: 56.542(D) CB :: 30.990(D) CG :: 27.306(D) CD :: 43.459(D)
Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95)
H Shift Assignments>> H :: 8.652(D) HA :: 4.466(D) HB2 :: 1.870(D) HB3 :: 1.870(D) HG2 :: 1.721(D) HG3 :: 1.721(D)
HD2 :: 3.262(D) HD3 :: 3.262(D)
Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29)
HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48)
HH22 :: 6.76(0.36)
N Shift Assignments>> N :: 122.339(D)
Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32)
1.G15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G82 1.G82
C Shift Assignments>> C :: 174.308(D) CA :: 45.330(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.642(D) HA2 :: 4.052(D) HA3 :: 4.052(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.732(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.305(D) CA :: 58.773(D) CB :: 64.126(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.483(D) HA :: 4.466(D) HB2 :: 3.934(D) HB3 :: 3.934(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 115.912(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.89 L 0.08
C Shift Assignments>> C :: 174.226(D) CA :: 45.543(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.710(D) HA2 :: 4.011(D) HA3 :: 4.011(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 111.145(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.M18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.68 Q 0.26 E 0.02 K 0.02
HN Overlap>> 1.M45 1.M45
C Shift Assignments>> C :: 176.428(D) CA :: 55.769(D) CB :: 33.062(D) CG :: 32.078(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 :: 8.284(D) HA :: 4.519(D) HB2 :: 2.122(D) HB3 :: 2.010(D) HG2 :: 2.582(D) HG3 :: 2.582(D)
Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38)
HE :: 1.89(0.46)
N Shift Assignments>> N :: 120.016(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.75 R 0.12 Q 0.1 V 0.01
C Shift Assignments>> C :: 176.726(D) CA :: 56.703(D) CB :: 33.166(D) CG :: 25.014
Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82)
H Shift Assignments>> H :: 8.551(D) HA :: 4.326(D) HB2 :: 1.833(D) HB3 :: 1.833(D) HG2 :: 1.471(D) HG3 :: 1.471(D)
HE2 :: 2.870 HE3 :: 2.870
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 :: 122.907(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.E20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.73 M 0.17 K 0.05 Q 0.03
C Shift Assignments>> C :: 176.866(D) CA :: 56.848(D) CB :: 30.511(D) CG :: 36.786(D)
Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78)
H Shift Assignments>> H :: 8.657(D) HA :: 4.375(D) HB2 :: 2.000(D) HB3 :: 2.000(D) HG2 :: 2.324(D) HG3 :: 2.324(D)
Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22)
N Shift Assignments>> N :: 122.719(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.T21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.608(D) CA :: 62.154(D) CB :: 70.136(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 :: 8.329(D) HA :: 4.321(D) HG21 :: 1.287(D) HG22 :: 1.287(D) HG23 :: 1.287(D)
Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23)
HG22 :: 1.14(0.23) HG23 :: 1.14(0.23)
N Shift Assignments>> N :: 115.857(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.A22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.83 M 0.15
C Shift Assignments>> C :: 178.098(D) CA :: 53.242(D) CB :: 19.108(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.520(D) HA :: 4.306(D) HB1 :: 1.449(D) HB2 :: 1.449(D) HB3 :: 1.449(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 126.318(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.85 M 0.13
C Shift Assignments>> C :: 178.124(D) CA :: 53.044(D) CB :: 19.229(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.342(D) HA :: 4.275(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 122.783(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.75 M 0.24
HN Overlap>> 1.A44 1.A44 1.A63 1.V12 1.A63 1.V12
C Shift Assignments>> C :: 179.156(D) CA :: 53.734(D) CB :: 18.826(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.238(D) HA :: 4.277(D) HB1 :: 1.487(D) HB2 :: 1.487(D) HB3 :: 1.487(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.170(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.77 G 0.14 R 0.08
C Shift Assignments>> C :: 177.035(D) CA :: 56.648(D) CB :: 32.715 CD :: 30.778 CE :: 42.891
Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82)
H Shift Assignments>> H :: 8.247(D) HA :: 4.216(D) HB2 :: 1.761(D) HB3 :: 1.761(D) HG2 :: 1.354(D) HG3 :: 1.354(D)
HD2 :: 1.693 HD3 :: 1.693
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 :: 118.552(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.F26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.42 F 0.42 L 0.07 D 0.06
C Shift Assignments>> C :: 176.055(D) CA :: 58.251(D) CB :: 39.612(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 :: 8.264(D) HA :: 4.617(D) HB2 :: 3.194(D) HB3 :: 3.086(D)
Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31)
HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42)
N Shift Assignments>> N :: 120.687(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.68 M 0.17 K 0.07 Q 0.06
C Shift Assignments>> C :: 176.455(D) CA :: 56.778(D) CB :: 30.459(D) CG :: 36.492(D)
Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78)
H Shift Assignments>> H :: 8.374(D) HA :: 4.523(D) HG2 :: 2.291(D) HG3 :: 2.291(D)
Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22)
N Shift Assignments>> N :: 122.407(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.R28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.77 G 0.13 K 0.08
HN Overlap>> 1.L75 1.L75 1.L53 1.L53
C Shift Assignments>> C :: 176.534(D) CA :: 55.934(D) CB :: 30.799(D) CG :: 27.376(D) CD :: 43.519
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 :: 8.357(D) HA :: 4.304(D) HB2 :: 1.901 HB3 :: 1.805 HG2 :: 1.688(D) HG3 :: 1.688(D)
HD2 :: 3.272 HD3 :: 3.272
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 :: 121.650(D)
Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32)
1.Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.4 K 0.35 E 0.1 M 0.09 R 0.03
HN Overlap>> 1.D42 1.D42
C Shift Assignments>> C :: 175.932(D) CA :: 56.520(D) CB :: 29.536 CG :: 33.818(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 :: 8.511(D) HA :: 4.256(D) HG2 :: 2.453 HG3 :: 2.453
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 120.943(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.H30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.21 L 0.13 M 0.1 A 0.1 H 0.08 Q 0.07 R 0.07 K 0.06 E 0.04 F 0.03 Y 0.03 S 0.01
C Shift Assignments>> C :: 174.502(D) CA :: 54.583(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 :: 8.476(D)
Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43)
HE1 :: 7.95(0.48) HE2 :: 9.64(2.6)
N Shift Assignments>> N :: 119.938(D)
Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4)
1.M31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> M 0.61 Q 0.3 E 0.04 K 0.03
C Shift Assignments>> C :: 175.763(D) CA :: 55.671(D) CB :: 33.332(D) CG :: 31.825(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>> HA :: 4.490(D) HB2 :: 2.256 HB3 :: 2.256 HG2 :: 2.542 HG3 :: 2.542
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.D32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.34 L 0.27 K 0.15 F 0.11 Y 0.08 R 0.02
C Shift Assignments>> C :: 175.900(D) CA :: 54.575(D) CB :: 41.303(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.564(D) HA :: 4.656(D) HB2 :: 2.746(D) HB3 :: 2.646(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 121.331(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 172.830(D) CA :: 56.356(D) CB :: 63.704(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.255(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 116.612(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.P34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> P 0.99
C Shift Assignments>> C :: 176.474(D) CA :: 63.526(D) CB :: 32.257(D) CG :: 27.336(D) CD :: 50.627
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 :: 4.478(D) HB2 :: 2.301(D) HB3 :: 2.301(D) HG2 :: 1.982(D) HG3 :: 1.982(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.D35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.37 L 0.27 K 0.13 F 0.11 Y 0.08 R 0.01
C Shift Assignments>> C :: 176.333(D) CA :: 54.354(D) CB :: 41.201(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.479(D) HA :: 4.621(D) HB2 :: 2.768(D) HB3 :: 2.610(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 120.237(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.L36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.46 R 0.37 K 0.14 G 0.01
HN Overlap>> 1.A64 1.A61 1.A64 1.A61
C Shift Assignments>> C :: 178.170(D) CA :: 55.386(D) CB :: 42.431(D) CG :: 27.176(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 :: 8.368(D) HA :: 4.373(D) HB2 :: 1.680(D) HB3 :: 1.680(D) HD11 :: 0.920 HD12 :: 0.920
HD13 :: 0.920 HD21 :: 0.920 HD22 :: 0.920 HD23 :: 0.920
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 123.398(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.G37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
C Shift Assignments>> C :: 174.433(D) CA :: 45.491(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.626(D) HA2 :: 4.088(D) HA3 :: 4.088(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 109.719(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.T38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.666(D) CA :: 61.679(D) CB :: 70.274(D) CG2 :: 21.790
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 :: 8.208(D) HA :: 4.331(D) HG21 :: 1.228(D) HG22 :: 1.228(D) HG23 :: 1.228(D)
Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23)
HG22 :: 1.14(0.23) HG23 :: 1.14(0.23)
N Shift Assignments>> N :: 113.187(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.D39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.31 L 0.27 K 0.16 F 0.12 Y 0.09 R 0.02
C Shift Assignments>> C :: 176.281(D) CA :: 54.837(D) CB :: 41.334(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.600(D) HA :: 4.685(D) HB2 :: 2.771(D) HB3 :: 2.683(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 122.543(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.31 L 0.26 K 0.16 F 0.12 Y 0.09 R 0.02
C Shift Assignments>> C :: 176.599(D) CA :: 54.916(D) CB :: 41.275(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.377(D) HA :: 4.621(D) HB2 :: 2.745(D) HB3 :: 2.646(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 120.653(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.D41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.29 L 0.26 K 0.16 F 0.14 Y 0.1 R 0.02
HN Overlap>> 1.D42 1.D42
C Shift Assignments>> C :: 176.730(D) CA :: 55.187(D) CB :: 41.231(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.389(D) HA :: 4.596(D) HB2 :: 2.742(D) HB3 :: 2.742(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 121.078(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.D42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.27 L 0.24 F 0.18 Y 0.14 K 0.13 R 0.01
HN Overlap>> 1.D41 1.Q29 1.D41 1.Q29
C Shift Assignments>> C :: 177.647(D) CA :: 55.718(D) CB :: 40.939(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 8.422(D) HA :: 4.548(D) HB2 :: 2.763(D) HB3 :: 2.763(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 120.973(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.99
C Shift Assignments>> C :: 177.834(D) CA :: 57.742(D) CB :: 32.528(D) CG :: 25.153(D) CD :: 29.082
Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82)
H Shift Assignments>> H :: 8.292(D) HA :: 4.227(D) HB2 :: 1.715 HB3 :: 1.715 HG2 :: 1.451 HG3 :: 1.451
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 :: 121.405(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.A44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.86 M 0.12
HN Overlap>> 1.A24 1.A63 1.V12 1.A24 1.A63 1.V12
C Shift Assignments>> C :: 178.209(D) CA :: 53.049(D) CB :: 19.314(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.231(D) HA :: 4.261(D) HB1 :: 1.406(D) HB2 :: 1.406(D) HB3 :: 1.406(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.163(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.M45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.25 M 0.23 Q 0.21 R 0.1 H 0.09 E 0.04 V 0.03
HN Overlap>> 1.M18 1.M18
C Shift Assignments>> C :: 176.752 CA :: 56.968(D) CB :: 33.124
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 :: 8.231(D)
Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38)
HE :: 1.89(0.46)
N Shift Assignments>> N :: 120.024(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> A 0.78 M 0.2
C Shift Assignments>> C :: 178.492(D) CA :: 53.564(D) CB :: 18.942(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> HA :: 4.295(D) HB1 :: 1.475(D) HB2 :: 1.475(D) HB3 :: 1.475(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
1.A47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.81 M 0.17
C Shift Assignments>> C :: 178.491(D) CA :: 53.342(D) CB :: 19.026(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.249(D) HA :: 4.326(D) HB1 :: 1.482(D) HB2 :: 1.482(D) HB3 :: 1.482(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 122.187(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.S48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.481(D) CA :: 59.096(D) CB :: 63.940(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.205(D) HA :: 4.401(D) HB2 :: 3.983(D) HB3 :: 3.983(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 113.979(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.G49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.9 L 0.08
C Shift Assignments>> C :: 174.589(D) CA :: 45.709(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.376(D) HA2 :: 4.053(D) HA3 :: 4.053(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.439(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.R50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.78 G 0.11 K 0.09
C Shift Assignments>> C :: 177.052(D) CA :: 56.510(D) CB :: 30.852(D) CG :: 27.201(D) CD :: 43.422(D)
Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95)
H Shift Assignments>> H :: 8.247(D) HA :: 4.394(D) HB2 :: 1.816 HB3 :: 1.816 HD2 :: 3.236(D) HD3 :: 3.236(D)
Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29)
HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48)
HH22 :: 6.76(0.36)
N Shift Assignments>> N :: 120.268(D)
Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32)
1.G51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
HN Overlap>> 1.G76 1.G76 1.G54 1.G54
C Shift Assignments>> C :: 174.698(D) CA :: 45.485(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.620(D) HA2 :: 3.934(D) HA3 :: 3.934(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 109.911(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.85 L 0.1 R 0.01 F 0.01
HN Overlap>> 1.G74 1.G74
C Shift Assignments>> C :: 174.339(D) CA :: 45.262(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.959(D) HA2 :: 3.999(D) HA3 :: 3.999(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.231(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.L53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.46 R 0.37 K 0.15 G 0.01
HN Overlap>> 1.L75 1.R28 1.L75 1.R28
C Shift Assignments>> C :: 178.378(D) CA :: 55.584(D) CB :: 42.392(D) CG :: 27.180(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 :: 8.361(D) HA :: 4.400(D) HB2 :: 1.700(D) HB3 :: 1.629(D) HG :: 1.640 HD11 :: 0.972(D)
HD12 :: 0.972(D) HD13 :: 0.972(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 121.647(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.G54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.89 L 0.08
HN Overlap>> 1.G76 1.G51 1.G76 1.G51
C Shift Assignments>> C :: 174.722(D) CA :: 45.556(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.646(D) HA2 :: 4.005(D) HA3 :: 4.005(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 109.841(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
HN Overlap>> 1.G66 1.G66 1.G71 1.G71
C Shift Assignments>> C :: 174.527(D) CA :: 45.432(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.381(D) HA2 :: 4.012(D) HA3 :: 4.012(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.643(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.Q56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.4 K 0.33 E 0.11 M 0.11 R 0.02
C Shift Assignments>> C :: 176.774(D) CA :: 56.290(D) CB :: 29.619(D) CG :: 33.905(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 :: 8.468(D) HA :: 4.394(D) HB2 :: 2.214(D) HB3 :: 2.074 HG2 :: 2.420(D) HG3 :: 2.420(D)
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 119.729(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.G57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G79 1.G70 1.G79 1.G70
C Shift Assignments>> C :: 174.128(D) CA :: 45.371(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.639(D) HA2 :: 3.971(D) HA3 :: 3.971(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.127(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.A58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.87 M 0.11
HN Overlap>> 1.A60 1.A60
C Shift Assignments>> C :: 178.623(D) CA :: 52.906(D) CB :: 19.366(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.408(D) HA :: 4.355(D) HB1 :: 1.436(D) HB2 :: 1.436(D) HB3 :: 1.436(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.877(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.G59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G68 1.G68
C Shift Assignments>> C :: 174.180(D) CA :: 45.350(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.569(D) HA2 :: 3.997(D) HA3 :: 3.997(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.349(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.A60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.88 M 0.1
HN Overlap>> 1.A58 1.A58
C Shift Assignments>> C :: 178.650(D) CA :: 52.734(D) CB :: 19.322(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.405(D) HA :: 4.315(D) HB1 :: 1.423(D) HB2 :: 1.423(D) HB3 :: 1.423(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.951(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.88 M 0.1
HN Overlap>> 1.L36 1.A64 1.L36 1.A64
C Shift Assignments>> C :: 178.004(D) CA :: 52.762(D) CB :: 19.412(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.339(D) HA :: 4.303(D) HB1 :: 1.421(D) HB2 :: 1.421(D) HB3 :: 1.421(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.415(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.87 M 0.11
HN Overlap>> 1.V12 1.V12
C Shift Assignments>> C :: 177.980(D) CA :: 52.772(D) CB :: 19.210(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.369(D) HA :: 4.284(D) HB1 :: 1.425(D) HB2 :: 1.425(D) HB3 :: 1.425(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.122(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.88 M 0.1
HN Overlap>> 1.A44 1.A24 1.A44 1.A24 1.V12 1.V12
C Shift Assignments>> C :: 177.830(D) CA :: 52.642(D) CB :: 19.267(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.278(D) HA :: 4.312(D) HB1 :: 1.432(D) HB2 :: 1.432(D) HB3 :: 1.432(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.199(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.88 M 0.1
HN Overlap>> 1.L36 1.L36 1.A61 1.A61
C Shift Assignments>> C :: 178.462(D) CA :: 52.805(D) CB :: 19.335(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.343(D) HA :: 4.346(D) HB1 :: 1.450(D) HB2 :: 1.450(D) HB3 :: 1.450(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.407(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.G65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
C Shift Assignments>> C :: 174.845(D) CA :: 45.508(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.440(D) HA2 :: 3.996(D) HA3 :: 3.996(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.114(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G55 1.G71 1.G55 1.G71
C Shift Assignments>> C :: 174.247(D) CA :: 45.370(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.328(D) HA2 :: 3.974(D) HA3 :: 3.974(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.679(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.A67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.87 M 0.11
C Shift Assignments>> C :: 178.586(D) CA :: 52.872(D) CB :: 19.358(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.219(D) HA :: 4.355(D) HB1 :: 1.439(D) HB2 :: 1.439(D) HB3 :: 1.439(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 124.043(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
HN Overlap>> 1.G59 1.G59
C Shift Assignments>> C :: 174.542(D) CA :: 45.473(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.570(D) HA2 :: 3.990(D) HA3 :: 3.990(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.346(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.Q69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.4 K 0.34 E 0.1 M 0.1 R 0.03
C Shift Assignments>> C :: 176.768(D) CA :: 56.116(D) CB :: 29.536(D) CG :: 33.870(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 :: 8.382(D) HA :: 4.397(D) HB2 :: 2.034(D) HB3 :: 2.209(D) HG2 :: 2.410(D) HG3 :: 2.410(D)
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 119.808(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.G70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
HN Overlap>> 1.G57 1.G79 1.G57 1.G79
C Shift Assignments>> C :: 174.633(D) CA :: 45.430(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.638(D) HA2 :: 4.001(D) HA3 :: 4.001(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.153(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.83 L 0.11 R 0.02 F 0.01
HN Overlap>> 1.G66 1.G55 1.G66 1.G55
C Shift Assignments>> C :: 174.157(D) CA :: 45.172(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.318(D) HA2 :: 3.938(D) HA3 :: 3.938(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.605(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.Y72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.46 F 0.4 D 0.04 L 0.03 E 0.03 M 0.01
C Shift Assignments>> C :: 176.796(D) CA :: 58.373(D) CB :: 38.796(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 :: 8.314(D) HA :: 4.592(D) HB2 :: 3.118(D) HB3 :: 3.023(D)
Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3)
HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36)
N Shift Assignments>> N :: 120.424(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.G73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
C Shift Assignments>> C :: 174.709(D) CA :: 45.500(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.592(D) HA2 :: 3.932(D) HA3 :: 3.932(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 111.581(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G52 1.G52
C Shift Assignments>> C :: 174.337(D) CA :: 45.370(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.958(D) HA2 :: 3.994(D) HA3 :: 3.994(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 108.227(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.L75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.47 R 0.38 K 0.12 G 0.01
HN Overlap>> 1.R28 1.L53 1.R28 1.L53
C Shift Assignments>> C :: 178.053(D) CA :: 55.545(D) CB :: 42.432(D) CG :: 27.068(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 :: 8.360(D) HA :: 4.398(D) HB2 :: 1.558(D) HB3 :: 1.558(D) HD11 :: 0.950(D) HD12 :: 0.950(D)
HD13 :: 0.950(D) HD21 :: 0.923 HD22 :: 0.923 HD23 :: 0.923
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 121.652(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.G76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08
HN Overlap>> 1.G51 1.G54 1.G51 1.G54
C Shift Assignments>> C :: 174.460(D) CA :: 45.456(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.636(D) HA2 :: 4.026(D) HA3 :: 4.026(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 109.851(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.S77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 174.866(D) CA :: 58.521(D) CB :: 63.962(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.345(D) HA :: 4.467(D) HB2 :: 3.900(D) HB3 :: 3.900(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 115.743(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.Q78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.4 K 0.34 E 0.11 M 0.1 R 0.03
C Shift Assignments>> C :: 176.530(D) CA :: 56.182(D) CB :: 29.544(D) CG :: 33.905(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 :: 8.631(D) HA :: 4.408(D) HB2 :: 2.212(D) HB3 :: 2.057(D) HG2 :: 2.422(D) HG3 :: 2.422(D)
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 122.151(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.G79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.89 L 0.08
HN Overlap>> 1.G57 1.G57 1.G70 1.G70
C Shift Assignments>> C :: 174.276(D) CA :: 45.622(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.539(D) HA2 :: 4.052(D) HA3 :: 4.052(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.170(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.T80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.071(D) CA :: 61.664(D) CB :: 70.336(D) CG2 :: 21.616(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 :: 8.210(D) HA :: 4.498(D) HB :: 4.371(D) HG21 :: 1.235(D) HG22 :: 1.235(D) HG23 :: 1.235(D)
Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23)
HG22 :: 1.14(0.23) HG23 :: 1.14(0.23)
N Shift Assignments>> N :: 112.880(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.S81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.98 T 0.01
C Shift Assignments>> C :: 178.746(D) CA :: 60.241(D) CB :: 64.967(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.155(D) HA :: 4.495(D) HB2 :: 3.957(D) HB3 :: 3.957(D)
Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03)
N Shift Assignments>> N :: 123.568(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.G82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.09 R 0.01
HN Overlap>> 1.G15 1.G10 1.G15 1.G10
C Shift Assignments>> C :: 174.444(D) CA :: 45.335(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.555(D) HA2 :: 4.029 HA3 :: 4.029
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.770(D)
Ave N Shift Values>> N :: 109.67(3.87)
###########################################################################
Overall Results:
#Consistent: 7 #Clerical: 75 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0
Typing Results:
#Consistent: 75 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7
Shift Relative Order (SRO) Results:
#Consistent: 82 #Suspicious: 0
C Shift Results:
#Consistent: 13 #Duplicate: 216 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
H Shift Results:
#Consistent: 33 #Duplicate: 293 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
N Shift Results:
#Consistent: 0 #Duplicate: 70 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
Error Summary:
1.S8 C = 174.724(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.5179e-01
1.S8 CB = 63.927(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3162e-01
1.S8 HB2 = 3.909(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.0765e-01
1.S8 HB3 = 3.909(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.2703e-01
1.S9 C = 175.065(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.9585e-01
1.S9 CA = 58.899(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3109e-01
1.S9 CB = 63.934(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2786e-01
1.S9 H = 8.628(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.5530e-01
1.S9 HB2 = 3.960(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.4897e-01
1.S9 HB3 = 3.960(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.8371e-01
1.S9 N = 118.327(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.6088e-01
1.G10 C = 173.893(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9024e-01
1.G10 CA = 45.372(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8690e-01
1.G10 H = 8.509(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.8302e-01
1.G10 HA2 = 3.998(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3968e-01
1.G10 HA3 = 3.998(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9111e-01
1.G10 N = 110.732(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8376e-01
1.L11 C = 177.254(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.9393e-01
1.L11 CA = 55.157(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2792e-01
1.L11 CB = 42.594(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.7993e-01
1.L11 H = 8.170(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2645e-01
1.L11 HA = 4.426(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.2157e-01
1.L11 HB2 = 1.562(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.8773e-01
1.L11 HB3 = 1.562(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.0712e-01
1.L11 N = 121.608(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4848e-01
1.V12 CA = 59.975(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.7920e-01
1.V12 H = 8.260(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.6429e-01
1.V12 N = 123.151(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.5780e-01
1.P13 C = 176.904(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.1877e-01
1.P13 CA = 63.210(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.3707e-01
1.P13 CB = 32.300(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.0294e-01
1.P13 CG = 27.582(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.0544e-01
1.P13 HA = 4.432(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.2275e-01
1.P13 HB2 = 2.337(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.6277e-01
1.P13 HB3 = 2.337(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.4922e-01
1.P13 HG2 = 2.053(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.9153e-01
1.P13 HG3 = 1.954(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.7002e-01
1.R14 C = 177.123(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.2541e-01
1.R14 CA = 56.542(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.2138e-01
1.R14 CB = 30.990(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.7409e-01
1.R14 CG = 27.306(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.3624e-01
1.R14 CD = 43.459(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3403e-01
1.R14 H = 8.652(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.9942e-01
1.R14 HA = 4.466(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.1820e-01
1.R14 HB2 = 1.870(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.6700e-01
1.R14 HB3 = 1.870(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.9442e-01
1.R14 HG2 = 1.721(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.7598e-01
1.R14 HG3 = 1.721(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.3254e-01
1.R14 HD2 = 3.262(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.5407e-01
1.R14 HD3 = 3.262(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.3323e-01
1.R14 N = 122.339(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.7580e-01
1.G15 C = 174.308(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.1578e-01
1.G15 CA = 45.330(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8809e-01
1.G15 H = 8.642(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3123e-01
1.G15 HA2 = 4.052(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2461e-01
1.G15 HA3 = 4.052(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.8121e-01
1.G15 N = 110.732(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8376e-01
1.S16 C = 175.305(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.9044e-01
1.S16 CA = 58.773(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.7957e-01
1.S16 CB = 64.126(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.2566e-01
1.S16 H = 8.483(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.3080e-01
1.S16 HA = 4.466(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7208e-01
1.S16 HB2 = 3.934(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.2899e-01
1.S16 HB3 = 3.934(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.5572e-01
1.S16 N = 115.912(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.1674e-01
1.G17 C = 174.226(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4981e-01
1.G17 CA = 45.543(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8548e-01
1.G17 H = 8.710(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.5881e-01
1.G17 HA2 = 4.011(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.1177e-01
1.G17 HA3 = 4.011(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.6418e-01
1.G17 N = 111.145(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0310e-01
1.M18 C = 176.428(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.0554e-01
1.M18 CA = 55.769(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.7847e-01
1.M18 CB = 33.062(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.7436e-01
1.M18 CG = 32.078(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.5627e-01
1.M18 H = 8.284(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6809e-01
1.M18 HA = 4.519(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.2036e-01
1.M18 HB2 = 2.122(D), Expected = 2.03, Std = 0.3400, ChiSquare = 7.8671e-01
1.M18 HB3 = 2.010(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.5309e-01
1.M18 HG2 = 2.582(D), Expected = 2.42, Std = 0.3500, ChiSquare = 6.4347e-01
1.M18 HG3 = 2.582(D), Expected = 2.39, Std = 0.3800, ChiSquare = 6.1337e-01
1.M18 N = 120.016(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.8346e-01
1.K19 C = 176.726(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.6570e-01
1.K19 CA = 56.703(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.1061e-01
1.K19 CB = 33.166(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3270e-01
1.K19 H = 8.551(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.4740e-01
1.K19 HA = 4.326(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.9872e-01
1.K19 HB2 = 1.833(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.3211e-01
1.K19 HB3 = 1.833(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.3051e-01
1.K19 HG2 = 1.471(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.9767e-01
1.K19 HG3 = 1.471(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.6564e-01
1.K19 N = 122.907(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2231e-01
1.E20 C = 176.866(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.9836e-01
1.E20 CA = 56.848(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.2133e-01
1.E20 CB = 30.511(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.7084e-01
1.E20 CG = 36.786(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.6999e-01
1.E20 H = 8.657(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7942e-01
1.E20 HA = 4.375(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6046e-01
1.E20 HB2 = 2.000(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.2413e-01
1.E20 HB3 = 2.000(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.6532e-01
1.E20 HG2 = 2.324(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.9707e-01
1.E20 HG3 = 2.324(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.3660e-01
1.E20 N = 122.719(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5600e-01
1.T21 C = 174.608(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.6918e-01
1.T21 CA = 62.154(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.7967e-01
1.T21 CB = 70.136(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.0330e-01
1.T21 H = 8.329(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.8586e-01
1.T21 HA = 4.321(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.7213e-01
1.T21 HG21 = 1.287(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.2274e-01
1.T21 HG22 = 1.287(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.2274e-01
1.T21 HG23 = 1.287(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.2274e-01
1.T21 N = 115.857(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.2670e-01
1.A22 C = 178.098(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.6652e-01
1.A22 CA = 53.242(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.5892e-01
1.A22 CB = 19.108(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5729e-01
1.A22 H = 8.520(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.9380e-01
1.A22 HA = 4.306(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.1674e-01
1.A22 HB1 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01
1.A22 HB2 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01
1.A22 HB3 = 1.449(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0337e-01
1.A22 N = 126.318(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.8304e-01
1.A23 C = 178.124(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.5693e-01
1.A23 CA = 53.044(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.6133e-01
1.A23 CB = 19.229(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.0474e-01
1.A23 H = 8.342(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1292e-01
1.A23 HA = 4.275(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.7280e-01
1.A23 N = 122.783(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.9952e-01
1.A24 C = 179.156(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.0619e-01
1.A24 CA = 53.734(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.6418e-01
1.A24 CB = 18.826(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1991e-01
1.A24 H = 8.238(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4950e-01
1.A24 HA = 4.277(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.6918e-01
1.A24 HB1 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01
1.A24 HB2 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01
1.A24 HB3 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01
1.A24 N = 123.170(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.8648e-01
1.K25 C = 177.035(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.4344e-01
1.K25 CA = 56.648(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.9082e-01
1.K25 H = 8.247(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2432e-01
1.K25 HA = 4.216(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.0232e-01
1.K25 HB2 = 1.761(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.3942e-01
1.K25 HB3 = 1.761(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.3801e-01
1.K25 HG2 = 1.354(D), Expected = 1.37, Std = 0.2600, ChiSquare = 9.5093e-01
1.K25 HG3 = 1.354(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.8860e-01
1.K25 N = 118.552(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.0759e-01
1.F26 C = 176.055(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.4965e-01
1.F26 CA = 58.251(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.4695e-01
1.F26 CB = 39.612(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.5648e-01
1.F26 H = 8.264(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.9393e-01
1.F26 HA = 4.617(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.8180e-01
1.F26 HB2 = 3.194(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.0005e-01
1.F26 HB3 = 3.086(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.9654e-01
1.F26 N = 120.687(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.5479e-01
1.E27 C = 176.455(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.3147e-01
1.E27 CA = 56.778(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.9538e-01
1.E27 CB = 30.459(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9406e-01
1.E27 CG = 36.492(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.4820e-01
1.E27 H = 8.374(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4055e-01
1.E27 HA = 4.523(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.0550e-01
1.E27 HG2 = 2.291(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.2034e-01
1.E27 HG3 = 2.291(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.5216e-01
1.E27 N = 122.407(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1768e-01
1.R28 C = 176.534(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.5129e-01
1.R28 CA = 55.934(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.1742e-01
1.R28 CB = 30.799(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5686e-01
1.R28 CG = 27.376(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.8998e-01
1.R28 H = 8.357(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.4790e-01
1.R28 HA = 4.304(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.9306e-01
1.R28 HG2 = 1.688(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.6208e-01
1.R28 HG3 = 1.688(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.0981e-01
1.R28 N = 121.650(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.1733e-01
1.Q29 C = 175.932(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.4630e-01
1.Q29 CA = 56.520(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.8136e-01
1.Q29 CG = 33.818(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.5833e-01
1.Q29 H = 8.511(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.2186e-01
1.Q29 HA = 4.256(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.7462e-01
1.Q29 N = 120.943(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.6990e-01
1.H30 C = 174.502(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.0417e-01
1.H30 CA = 54.583(D), Expected = 56.52, Std = 2.3100, ChiSquare = 4.0173e-01
1.H30 H = 8.476(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.2855e-01
1.H30 N = 119.938(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.5056e-01
1.M31 C = 175.763(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.4185e-01
1.M31 CA = 55.671(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.4394e-01
1.M31 CB = 33.332(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.7865e-01
1.M31 CG = 31.825(D), Expected = 32.01, Std = 1.2400, ChiSquare = 8.8140e-01
1.M31 HA = 4.490(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.6763e-01
1.D32 C = 175.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7510e-01
1.D32 CA = 54.575(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5482e-01
1.D32 CB = 41.303(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9401e-01
1.D32 H = 8.564(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.6144e-01
1.D32 HA = 4.656(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.3660e-01
1.D32 HB2 = 2.746(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2034e-01
1.D32 HB3 = 2.646(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.6012e-01
1.D32 N = 121.331(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.5996e-01
1.S33 C = 172.830(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.9802e-01
1.S33 CA = 56.356(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.5344e-01
1.S33 CB = 63.704(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.4828e-01
1.S33 H = 8.255(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6620e-01
1.S33 N = 116.612(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.2486e-01
1.P34 C = 176.474(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.5497e-01
1.P34 CA = 63.526(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.9740e-01
1.P34 CB = 32.257(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.3016e-01
1.P34 CG = 27.336(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.7896e-01
1.P34 HA = 4.478(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.1315e-01
1.P34 HB2 = 2.301(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.2776e-01
1.P34 HB3 = 2.301(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.0309e-01
1.P34 HG2 = 1.982(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.6679e-01
1.P34 HG3 = 1.982(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.0376e-01
1.D35 C = 176.333(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.6946e-01
1.D35 CA = 54.354(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.6854e-01
1.D35 CB = 41.201(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.4293e-01
1.D35 H = 8.479(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.7076e-01
1.D35 HA = 4.621(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2283e-01
1.D35 HB2 = 2.768(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.5353e-01
1.D35 HB3 = 2.610(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.5827e-01
1.D35 N = 120.237(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.1479e-01
1.L36 C = 178.170(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.5120e-01
1.L36 CA = 55.386(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.1252e-01
1.L36 CB = 42.431(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4868e-01
1.L36 CG = 27.176(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.1885e-01
1.L36 H = 8.368(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.3187e-01
1.L36 HA = 4.373(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.1022e-01
1.L36 HB2 = 1.680(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.3688e-01
1.L36 HB3 = 1.680(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.5672e-01
1.L36 N = 123.398(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9332e-01
1.G37 C = 174.433(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6458e-01
1.G37 CA = 45.491(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1620e-01
1.G37 H = 8.626(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4883e-01
1.G37 HA2 = 4.088(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.4979e-01
1.G37 HA3 = 4.088(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.1138e-01
1.G37 N = 109.719(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.8990e-01
1.T38 C = 174.666(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.4293e-01
1.T38 CA = 61.679(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.3454e-01
1.T38 CB = 70.274(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.3857e-01
1.T38 H = 8.208(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.5884e-01
1.T38 HA = 4.331(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.8812e-01
1.T38 HG21 = 1.228(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0201e-01
1.T38 HG22 = 1.228(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0201e-01
1.T38 HG23 = 1.228(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.0201e-01
1.T38 N = 113.187(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.3828e-01
1.D39 C = 176.281(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.4579e-01
1.D39 CA = 54.837(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4227e-01
1.D39 CB = 41.334(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.7929e-01
1.D39 H = 8.600(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.1707e-01
1.D39 HA = 4.685(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.6656e-01
1.D39 HB2 = 2.771(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.4449e-01
1.D39 HB3 = 2.683(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.3453e-01
1.D39 N = 122.543(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.2384e-01
1.D40 C = 176.599(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.0946e-01
1.D40 CA = 54.916(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.1135e-01
1.D40 CB = 41.275(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0736e-01
1.D40 H = 8.377(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.0804e-01
1.D40 HA = 4.621(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2283e-01
1.D40 HB2 = 2.745(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.2340e-01
1.D40 HB3 = 2.646(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.6012e-01
1.D40 N = 120.653(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9938e-01
1.D41 C = 176.730(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.5043e-01
1.D41 CA = 55.187(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0659e-01
1.D41 CB = 41.231(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.2847e-01
1.D41 H = 8.389(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9166e-01
1.D41 HA = 4.596(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.8504e-01
1.D41 HB2 = 2.742(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.3257e-01
1.D41 HB3 = 2.742(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.6963e-01
1.D41 N = 121.078(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.1171e-01
1.D42 C = 177.647(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.7611e-01
1.D42 CA = 55.718(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.1257e-01
1.D42 CB = 40.939(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.7095e-01
1.D42 H = 8.422(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4688e-01
1.D42 HA = 4.548(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.9558e-01
1.D42 HB2 = 2.763(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.6864e-01
1.D42 HB3 = 2.763(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.1298e-01
1.D42 N = 120.973(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3331e-01
1.K43 C = 177.834(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.5051e-01
1.K43 CA = 57.742(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.1885e-01
1.K43 CB = 32.528(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.8298e-01
1.K43 CG = 25.153(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.1596e-01
1.K43 H = 8.292(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.6501e-01
1.K43 HA = 4.227(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2215e-01
1.K43 N = 121.405(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.2498e-01
1.A44 C = 178.209(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.2572e-01
1.A44 CA = 53.049(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.6334e-01
1.A44 CB = 19.314(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6806e-01
1.A44 H = 8.231(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5879e-01
1.A44 HA = 4.261(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.9819e-01
1.A44 HB1 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01
1.A44 HB2 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01
1.A44 HB3 = 1.406(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2947e-01
1.A44 N = 123.163(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.8490e-01
1.M45 CA = 56.968(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.0042e-01
1.M45 H = 8.231(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6145e-01
1.M45 N = 120.024(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.8525e-01
1.A46 C = 178.492(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.2405e-01
1.A46 CA = 53.564(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3044e-01
1.A46 CB = 18.942(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.7036e-01
1.A46 HA = 4.295(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3660e-01
1.A46 HB1 = 1.475(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A46 HB2 = 1.475(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A46 HB3 = 1.475(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A47 C = 178.491(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.2440e-01
1.A47 CA = 53.342(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.1874e-01
1.A47 CB = 19.026(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9302e-01
1.A47 H = 8.249(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3491e-01
1.A47 HA = 4.326(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.8076e-01
1.A47 HB1 = 1.482(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1167e-01
1.A47 HB2 = 1.482(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1167e-01
1.A47 HB3 = 1.482(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1167e-01
1.A47 N = 122.187(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6827e-01
1.S48 C = 175.481(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.1667e-01
1.S48 CA = 59.096(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.5586e-01
1.S48 CB = 63.940(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2464e-01
1.S48 H = 8.205(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9885e-01
1.S48 HA = 4.401(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.4344e-01
1.S48 HB2 = 3.983(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.8034e-01
1.S48 HB3 = 3.983(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.2230e-01
1.S48 N = 113.979(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.1331e-01
1.G49 C = 174.589(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.0213e-01
1.G49 CA = 45.709(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8877e-01
1.G49 H = 8.376(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.4358e-01
1.G49 HA2 = 4.053(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2250e-01
1.G49 HA3 = 4.053(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.7923e-01
1.G49 N = 110.439(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.4249e-01
1.R50 C = 177.052(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.5181e-01
1.R50 CA = 56.510(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.1038e-01
1.R50 CB = 30.852(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.3380e-01
1.R50 CG = 27.201(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.9402e-01
1.R50 CD = 43.422(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.6591e-01
1.R50 H = 8.247(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.9084e-01
1.R50 HA = 4.394(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.3808e-01
1.R50 HD2 = 3.236(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.2886e-01
1.R50 HD3 = 3.236(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.0092e-01
1.R50 N = 120.268(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8505e-01
1.G51 C = 174.698(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.5963e-01
1.G51 CA = 45.485(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1975e-01
1.G51 H = 8.620(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.5549e-01
1.G51 HA2 = 3.934(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2249e-01
1.G51 HA3 = 3.934(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.2678e-01
1.G51 N = 109.911(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.5034e-01
1.G52 C = 174.339(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.0300e-01
1.G52 CA = 45.262(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4764e-01
1.G52 H = 7.959(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6816e-01
1.G52 HA2 = 3.999(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3753e-01
1.G52 HA3 = 3.999(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.8903e-01
1.G52 N = 108.231(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.1002e-01
1.L53 C = 178.378(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.8330e-01
1.L53 CA = 55.584(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.8652e-01
1.L53 CB = 42.392(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6521e-01
1.L53 CG = 27.180(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.1613e-01
1.L53 H = 8.361(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4028e-01
1.L53 HA = 4.400(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6484e-01
1.L53 HB2 = 1.700(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.9124e-01
1.L53 HB3 = 1.629(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.6206e-01
1.L53 HD11 = 0.972(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2786e-01
1.L53 HD12 = 0.972(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2786e-01
1.L53 HD13 = 0.972(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.2786e-01
1.L53 N = 121.647(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5645e-01
1.G54 C = 174.722(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.5041e-01
1.G54 CA = 45.556(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7782e-01
1.G54 H = 8.646(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.2686e-01
1.G54 HA2 = 4.005(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2464e-01
1.G54 HA3 = 4.005(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7658e-01
1.G54 N = 109.841(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6476e-01
1.G55 C = 174.527(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.2674e-01
1.G55 CA = 45.432(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5120e-01
1.G55 H = 8.381(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.3746e-01
1.G55 HA2 = 4.012(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.0962e-01
1.G55 HA3 = 4.012(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.6212e-01
1.G55 N = 108.643(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.9072e-01
1.Q56 C = 176.774(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.1192e-01
1.Q56 CA = 56.290(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.9590e-01
1.Q56 CB = 29.619(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.1365e-01
1.Q56 CG = 33.905(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.9607e-01
1.Q56 H = 8.468(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.7424e-01
1.Q56 HA = 4.394(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7808e-01
1.Q56 HB2 = 2.214(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.1182e-01
1.Q56 HG2 = 2.420(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.1111e-01
1.Q56 HG3 = 2.420(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.5395e-01
1.Q56 N = 119.729(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.6433e-01
1.G57 C = 174.128(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9085e-01
1.G57 CA = 45.371(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8750e-01
1.G57 H = 8.639(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3451e-01
1.G57 HA2 = 3.971(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.9784e-01
1.G57 HA3 = 3.971(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.4783e-01
1.G57 N = 110.127(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0600e-01
1.A58 C = 178.623(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.7847e-01
1.A58 CA = 52.906(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.0592e-01
1.A58 CB = 19.366(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4576e-01
1.A58 H = 8.408(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2884e-01
1.A58 HA = 4.355(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2906e-01
1.A58 HB1 = 1.436(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
1.A58 HB2 = 1.436(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
1.A58 HB3 = 1.436(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
1.A58 N = 123.877(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.5498e-01
1.G59 C = 174.180(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6903e-01
1.G59 CA = 45.350(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.0000e+00
1.G59 H = 8.569(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1310e-01
1.G59 HA2 = 3.997(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4183e-01
1.G59 HA3 = 3.997(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9320e-01
1.G59 N = 108.349(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.3284e-01
1.A60 C = 178.650(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.6921e-01
1.A60 CA = 52.734(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3753e-01
1.A60 CB = 19.322(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6462e-01
1.A60 H = 8.405(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3260e-01
1.A60 HA = 4.315(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0052e-01
1.A60 HB1 = 1.423(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7889e-01
1.A60 HB2 = 1.423(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7889e-01
1.A60 HB3 = 1.423(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7889e-01
1.A60 N = 123.951(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3861e-01
1.A61 C = 178.004(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.0136e-01
1.A61 CA = 52.762(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.4860e-01
1.A61 CB = 19.412(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.2613e-01
1.A61 H = 8.339(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1680e-01
1.A61 HA = 4.303(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2215e-01
1.A61 HB1 = 1.421(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8479e-01
1.A61 HB2 = 1.421(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8479e-01
1.A61 HB3 = 1.421(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.8479e-01
1.A61 N = 123.415(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.5832e-01
1.A62 C = 177.980(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.1029e-01
1.A62 CA = 52.772(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5256e-01
1.A62 CB = 19.210(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1297e-01
1.A62 H = 8.369(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7820e-01
1.A62 HA = 4.284(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5650e-01
1.A62 HB1 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01
1.A62 HB2 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01
1.A62 HB3 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01
1.A62 N = 123.122(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.7566e-01
1.A63 C = 177.830(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.6630e-01
1.A63 CA = 52.642(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.0142e-01
1.A63 CB = 19.267(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.8831e-01
1.A63 H = 8.278(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9657e-01
1.A63 HA = 4.312(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.0592e-01
1.A63 HB1 = 1.432(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5247e-01
1.A63 HB2 = 1.432(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5247e-01
1.A63 HB3 = 1.432(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.5247e-01
1.A63 N = 123.199(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9301e-01
1.A64 C = 178.462(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.3463e-01
1.A64 CA = 52.805(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.6565e-01
1.A64 CB = 19.335(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.5904e-01
1.A64 H = 8.343(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1162e-01
1.A64 HA = 4.346(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.4504e-01
1.A64 HB1 = 1.450(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01
1.A64 HB2 = 1.450(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01
1.A64 HB3 = 1.450(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.0052e-01
1.A64 N = 123.407(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.6012e-01
1.G65 C = 174.845(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.0403e-01
1.G65 CA = 45.508(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0614e-01
1.G65 H = 8.440(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6562e-01
1.G65 HA2 = 3.996(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4398e-01
1.G65 HA3 = 3.996(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9528e-01
1.G65 N = 108.114(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8763e-01
1.G66 C = 174.247(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4106e-01
1.G66 CA = 45.370(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8809e-01
1.G66 H = 8.328(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9754e-01
1.G66 HA2 = 3.974(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.9137e-01
1.G66 HA3 = 3.974(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.4148e-01
1.G66 N = 108.679(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.9789e-01
1.A67 C = 178.586(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.9123e-01
1.A67 CA = 52.872(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.9233e-01
1.A67 CB = 19.358(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4918e-01
1.A67 H = 8.219(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.7474e-01
1.A67 HA = 4.355(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.2906e-01
1.A67 HB1 = 1.439(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3212e-01
1.A67 HB2 = 1.439(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3212e-01
1.A67 HB3 = 1.439(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.3212e-01
1.A67 N = 124.043(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.1836e-01
1.G68 C = 174.542(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.2076e-01
1.G68 CA = 45.473(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.2686e-01
1.G68 H = 8.570(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1196e-01
1.G68 HA2 = 3.990(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5689e-01
1.G68 HA3 = 3.990(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.0782e-01
1.G68 N = 108.346(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.3226e-01
1.Q69 C = 176.768(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.1431e-01
1.Q69 CA = 56.116(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.3199e-01
1.Q69 CB = 29.536(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.4922e-01
1.Q69 CG = 33.870(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.2106e-01
1.Q69 H = 8.382(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.8364e-01
1.Q69 HA = 4.397(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7286e-01
1.Q69 HB2 = 2.034(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.4897e-01
1.Q69 HB3 = 2.209(D), Expected = 2.02, Std = 0.2800, ChiSquare = 4.9968e-01
1.Q69 HG2 = 2.410(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.3888e-01
1.Q69 HG3 = 2.410(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.7903e-01
1.Q69 N = 119.808(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.8183e-01
1.G70 C = 174.633(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.8485e-01
1.G70 CA = 45.430(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5239e-01
1.G70 H = 8.638(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3561e-01
1.G70 HA2 = 4.001(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3323e-01
1.G70 HA3 = 4.001(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.8487e-01
1.G70 N = 110.153(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0068e-01
1.G71 C = 174.157(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.7867e-01
1.G71 CA = 45.172(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.9432e-01
1.G71 H = 8.318(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.8527e-01
1.G71 HA2 = 3.938(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.3108e-01
1.G71 HA3 = 3.938(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.1820e-01
1.G71 N = 108.605(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8317e-01
1.Y72 C = 176.796(D), Expected = 175.40, Std = 1.9900, ChiSquare = 4.8299e-01
1.Y72 CA = 58.373(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2288e-01
1.Y72 CB = 38.796(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.0832e-01
1.Y72 H = 8.314(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.9344e-01
1.Y72 HA = 4.592(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.4590e-01
1.Y72 HB2 = 3.118(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.7401e-01
1.Y72 HB3 = 3.023(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.3890e-01
1.Y72 N = 120.424(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.8176e-01
1.G73 C = 174.709(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.5540e-01
1.G73 CA = 45.500(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1087e-01
1.G73 H = 8.592(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.8689e-01
1.G73 HA2 = 3.932(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.1820e-01
1.G73 HA3 = 3.932(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.3108e-01
1.G73 N = 111.581(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.2145e-01
1.G74 C = 174.337(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.0382e-01
1.G74 CA = 45.370(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8809e-01
1.G74 H = 7.958(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6711e-01
1.G74 HA2 = 3.994(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4828e-01
1.G74 HA3 = 3.994(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.9945e-01
1.G74 N = 108.227(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0925e-01
1.L75 C = 178.053(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.9136e-01
1.L75 CA = 55.545(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7191e-01
1.L75 CB = 42.432(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4826e-01
1.L75 CG = 27.068(D), Expected = 26.78, Std = 1.1000, ChiSquare = 7.9346e-01
1.L75 H = 8.360(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4148e-01
1.L75 HA = 4.398(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6819e-01
1.L75 HB2 = 1.558(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.7844e-01
1.L75 HB3 = 1.558(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.1594e-01
1.L75 HD11 = 0.950(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7505e-01
1.L75 HD12 = 0.950(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7505e-01
1.L75 HD13 = 0.950(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.7505e-01
1.L75 N = 121.652(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5747e-01
1.G76 C = 174.460(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.5365e-01
1.G76 CA = 45.456(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3695e-01
1.G76 H = 8.636(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3781e-01
1.G76 HA2 = 4.026(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.7970e-01
1.G76 HA3 = 4.026(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.3345e-01
1.G76 N = 109.851(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6270e-01
1.S77 C = 174.866(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.8627e-01
1.S77 CA = 58.521(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2341e-01
1.S77 CB = 63.962(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1284e-01
1.S77 H = 8.345(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1228e-01
1.S77 HA = 4.467(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7407e-01
1.S77 HB2 = 3.900(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.3624e-01
1.S77 HB3 = 3.900(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.5308e-01
1.S77 N = 115.743(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.7875e-01
1.Q78 C = 176.530(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.1017e-01
1.Q78 CA = 56.182(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.5613e-01
1.Q78 CB = 29.544(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.4578e-01
1.Q78 CG = 33.905(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.9607e-01
1.Q78 H = 8.631(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.8605e-01
1.Q78 HA = 4.408(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.5380e-01
1.Q78 HB2 = 2.212(D), Expected = 2.05, Std = 0.2500, ChiSquare = 5.1699e-01
1.Q78 HB3 = 2.057(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.9487e-01
1.Q78 HG2 = 2.422(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.0560e-01
1.Q78 HG3 = 2.422(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.4898e-01
1.Q78 N = 122.151(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.2997e-01
1.G79 C = 174.276(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2902e-01
1.G79 CA = 45.622(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.3915e-01
1.G79 H = 8.539(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.4780e-01
1.G79 HA2 = 4.052(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2461e-01
1.G79 HA3 = 4.052(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.8121e-01
1.G79 N = 110.170(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.9720e-01
1.T80 C = 174.071(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.8987e-01
1.T80 CA = 61.664(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.3002e-01
1.T80 CB = 70.336(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.1006e-01
1.T80 CG2 = 21.616(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.5259e-01
1.T80 H = 8.210(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6141e-01
1.T80 HA = 4.498(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.3690e-01
1.T80 HB = 4.371(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.4246e-01
1.T80 HG21 = 1.235(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7957e-01
1.T80 HG22 = 1.235(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7957e-01
1.T80 HG23 = 1.235(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.7957e-01
1.T80 N = 112.880(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.9283e-01
1.S81 C = 178.746(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.6447e-02
1.S81 CA = 60.241(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.6247e-01
1.S81 CB = 64.967(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.3040e-01
1.S81 H = 8.155(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.3221e-01
1.S81 HA = 4.495(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.7009e-01
1.S81 HB2 = 3.957(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.5808e-01
1.S81 HB3 = 3.957(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.9189e-01
1.S81 N = 123.568(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.8410e-02
1.G82 C = 174.444(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6012e-01
1.G82 CA = 45.335(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.9107e-01
1.G82 H = 8.555(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.2923e-01
1.G82 N = 110.770(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.7623e-01