Assignment Validation Software (AVS)
(c) Hunter Moseley and Gaetano Montelione, 2004
1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> M 0.5 I 0.35 A 0.13
C Shift Assignments>> CE :: 16.906(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>> HE1 :: 2.041(D) HE2 :: 2.041(D) HE3 :: 2.041(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.S2 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.344(D) CA :: 61.744(D) CB :: 69.087(S)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.028(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 :: 115.131(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.E3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.Q4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.N5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.N6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.T7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.E8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.M9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.49 C 0.33 A 0.16
C Shift Assignments>> C :: 175.590(D) CA :: 55.302(D) CB :: 32.407(D) CE :: 17.165(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 :: 7.914(D) HE1 :: 1.923(D) HE2 :: 1.923(D) HE3 :: 1.923(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 :: 120.990(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.89 C 0.1
C Shift Assignments>> C :: 172.598(D) CA :: 61.731(D) CB :: 69.596(D) CG2 :: 21.586(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 :: 8.569(D) HG21 :: 1.184(D) HG22 :: 1.184(D) HG23 :: 1.184(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 :: 120.846(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.F11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.44 Y 0.21 F 0.19 C 0.14
C Shift Assignments>> C :: 174.620(D) CA :: 57.247(D) CB :: 44.270(D) CD1 :: 130.272(D) CE1 :: 131.752(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 :: 8.405(D) HD1 :: 6.617(D) HE1 :: 7.451(D) HZ :: 7.064(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 :: 127.497(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.Q12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.22 C 0.15 H 0.14 R 0.14 K 0.12 W 0.08 Q 0.05 E 0.05
C Shift Assignments>> C :: 174.426(D) CA :: 53.987(D) CB :: 31.898(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 :: 8.613(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 :: 126.720(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.I13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.85 I 0.09 M 0.04
C Shift Assignments>> C :: 175.705(D) CA :: 61.288(D) CB :: 33.426(D) CD1 :: 14.307(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 :: 8.846(D) HD11 :: 1.084(D) HD12 :: 1.084(D) HD13 :: 1.084(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 125.698(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.Q14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.18 Q 0.13 C 0.13 L 0.11 K 0.09 W 0.09 H 0.09 E 0.07 I 0.04 M 0.01
C Shift Assignments>> C :: 176.077(D) CA :: 56.993(D) CB :: 27.676(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 :: 8.718(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 :: 126.919(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.21 Q 0.2 K 0.18 C 0.17 R 0.06 H 0.06 W 0.04 E 0.02 V 0.01
C Shift Assignments>> C :: 173.340(D) CA :: 55.988(D) CB :: 33.426(D)
Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95)
H Shift Assignments>> H :: 7.043(D)
Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29)
HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48)
HH22 :: 6.76(0.36)
N Shift Assignments>> N :: 118.644(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.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.64 C 0.35
C Shift Assignments>> C :: 174.636(D) CA :: 60.243(D) CB :: 39.321(D) CD1 :: 12.159(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 :: 8.267(D) HD11 :: 0.302(D) HD12 :: 0.302(D) HD13 :: 0.302(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 126.029(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.Y17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.72 C 0.27
HN Overlap>> 1.Y140 1.Y140
C Shift Assignments>> C :: 172.903(D) CA :: 54.864(D) CB :: 40.385(D) CD1 :: 131.940(D) CE1 :: 118.242(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 :: 7.776(D) HD1 :: 7.143(D) HE1 :: 6.809(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 :: 121.637(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.88 C 0.11
C Shift Assignments>> C :: 174.179(D) CA :: 61.740(D) CB :: 68.359(D) CG2 :: 21.539(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 :: 8.391(D) HG21 :: 1.241(D) HG22 :: 1.241(D) HG23 :: 1.241(D)
Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23)
HG22 :: 1.14(0.23) HG23 :: 1.14(0.23)
N Shift Assignments>> N :: 118.178(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.16 K 0.14 M 0.13 R 0.13 H 0.11 W 0.11 E 0.09 Q 0.05 V 0.03
C Shift Assignments>> C :: 174.781(D) CA :: 57.498(D) CB :: 31.825(D)
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 :: 8.529(D)
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 :: 123.939(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.D20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.32 G 0.3 R 0.17 D 0.09 C 0.04 F 0.02 Y 0.01
C Shift Assignments>> C :: 174.699(D) CA :: 53.494(D) CB :: 44.124(D)
Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79)
H Shift Assignments>> H :: 7.356(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 :: 115.929(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.I21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.49 C 0.42 G 0.08
C Shift Assignments>> C :: 175.295(D) CA :: 60.993(D) CB :: 42.523(D) CD1 :: 14.908(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 :: 9.488(D) HD11 :: 0.784(D) HD12 :: 0.784(D) HD13 :: 0.784(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 124.158(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.S22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 172.823(D) CA :: 57.255(D) CB :: 64.793(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 9.257(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 :: 121.862(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.F23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.43 Y 0.4 C 0.14 G 0.02
C Shift Assignments>> C :: 173.644(D) CA :: 56.748(D) CB :: 42.523(D) CD1 :: 132.374(D) CE1 :: 130.257(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 :: 9.269(D) HD1 :: 6.087(D) HE1 :: 6.985(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 :: 127.331(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.23 K 0.17 C 0.16 Q 0.15 R 0.08 H 0.08 W 0.05 E 0.03
C Shift Assignments>> C :: 173.632(D) CA :: 54.994(D) CB :: 32.989(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 :: 8.099(D)
Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22)
N Shift Assignments>> N :: 125.441(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.A25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.72 G 0.24 C 0.01
C Shift Assignments>> C :: 175.316(D) CA :: 48.487(D) CB :: 19.829(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.931(D) HB1 :: 1.698(D) HB2 :: 1.698(D) HB3 :: 1.698(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 125.875(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.P26 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
C Shift Assignments>> C :: 177.381(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)
1.N27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.69 D 0.1 C 0.09 Y 0.03 F 0.03 L 0.02
HN Overlap>> 1.S49 1.S49
C Shift Assignments>> C :: 175.785(D) CA :: 51.499(D) CB :: 38.302(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 :: 9.029(D)
Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49)
N Shift Assignments>> N :: 114.703(D)
Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23)
1.A28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.88 M 0.1
C Shift Assignments>> C :: 175.575(D) CA :: 50.744(D) CB :: 17.998(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.409(D) HB1 :: 1.139(D) HB2 :: 1.139(D) HB3 :: 1.139(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 124.439(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.P29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> C 0.24 W 0.15 V 0.13 E 0.09 R 0.09 H 0.07 K 0.05 Q 0.04 I 0.03 M 0.03 P 0.02
C Shift Assignments>> C :: 174.506(D) CA :: 60.254(D) CB :: 30.988(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)
1.H30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> W 0.37 C 0.32 H 0.3
HN Overlap>> 1.Q125 1.Q125
C Shift Assignments>> C :: 178.802(D) CA :: 59.161(D) CB :: 28.939(D) CD2 :: 119.863(D) CE1 :: 138.452(D)
Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12)
H Shift Assignments>> H :: 7.632(D) HD2 :: 6.993(D) HE1 :: 7.826(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 :: 118.421(D)
Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4)
1.V31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.5 C 0.49
C Shift Assignments>> C :: 175.801(D) CA :: 62.771(D) CB :: 30.806(D) CG1 :: 19.189(D) CG2 :: 21.720(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 7.660(D) HG11 :: 0.465(D) HG12 :: 0.465(D) HG13 :: 0.465(D) HG21 :: 1.133(D) HG22 :: 1.133(D)
HG23 :: 1.133(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 :: 116.392(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.F32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.44 Y 0.37 F 0.16
C Shift Assignments>> C :: 176.643(D) CA :: 56.740(D) CB :: 36.119(D) CD1 :: 132.954(D) CE1 :: 130.974(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 :: 6.942(D) HD1 :: 6.799(D) HE1 :: 7.017(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 :: 119.499(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.Q33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.16 K 0.14 R 0.12 H 0.12 C 0.11 W 0.1 L 0.08 E 0.08 M 0.02 I 0.01
C Shift Assignments>> C :: 176.270(D) CA :: 55.394(D) CB :: 28.259(D)
Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29)
H Shift Assignments>> H :: 7.405(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 :: 114.878(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.21 K 0.16 C 0.15 R 0.12 H 0.11 Q 0.09 W 0.07 E 0.05
HN Overlap>> 1.F123 1.F123
C Shift Assignments>> C :: 176.513(D) CA :: 55.213(D) CB :: 32.407(D)
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 :: 7.090(D)
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 :: 119.111(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.D35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.28 N 0.23 L 0.13 F 0.12 Y 0.11 C 0.08
HN Overlap>> 1.D154 1.D154
C Shift Assignments>> C :: 176.676(D) CA :: 54.501(D) CB :: 39.903(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 :: 8.409(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 :: 122.851(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.W36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.36 C 0.32 W 0.3
C Shift Assignments>> C :: 173.810(D) CA :: 56.227(D) CB :: 27.676(D) CD1 :: 128.561(D) CE3 :: 122.168(D) CZ3 :: 121.039(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 :: 8.661(D) HD1 :: 7.267(D) HE1 :: 10.355(D) HE3 :: 7.982(D) HZ3 :: 6.957(D)
Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66)
HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39)
N Shift Assignments>> N :: 126.402(D) NE1 :: 131.154(D)
Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11)
1.Q37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate
PRTL>> L 0.18 C 0.15 R 0.13 P 0.12 Q 0.1 H 0.1 W 0.06 K 0.06 E 0.02 M 0.01
C Shift Assignments>> C :: 172.239(D) CA :: 52.252(D) CB :: 27.895(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 :: 6.275(S)
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 :: 125.936(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.P38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> P 0.27 V 0.27 C 0.2 W 0.07 I 0.07 R 0.02 E 0.02 H 0.01 K 0.01
C Shift Assignments>> C :: 176.823(D) CA :: 62.411(D) CB :: 30.880(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)
1.E39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.17 R 0.15 Q 0.13 W 0.12 C 0.12 E 0.12 M 0.08 K 0.06
HN Overlap>> 1.L75 1.L75
C Shift Assignments>> C :: 175.704(D) CA :: 55.247(D) CB :: 30.296(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 :: 8.399(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 :: 121.098(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.V40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.58 C 0.4
HN Overlap>> 1.A87 1.A87
C Shift Assignments>> C :: 174.960(D) CA :: 61.241(D) CB :: 32.407(D) CG1 :: 20.787(D) CG2 :: 21.310(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.586(D) HG11 :: 0.737(D) HG12 :: 0.737(D) HG13 :: 0.737(D) HG21 :: 0.779(D) HG22 :: 0.779(D)
HG23 :: 0.779(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 :: 127.833(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.K41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.25 Q 0.2 C 0.17 K 0.16 H 0.06 R 0.06 W 0.03 E 0.01
C Shift Assignments>> C :: 174.150(D) CA :: 54.497(D) CB :: 33.499(D)
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 :: 8.788(D)
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 :: 129.949(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
1.L42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.53 L 0.29 C 0.16 R 0.01
C Shift Assignments>> C :: 175.050(D) CA :: 53.245(D) CB :: 44.634(D) CD1 :: 26.197(D) CD2 :: 25.762(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 :: 8.453(D) HD11 :: 0.941(D) HD12 :: 0.941(D) HD13 :: 0.941(D) HD21 :: 0.994(D) HD22 :: 0.994(D)
HD23 :: 0.994(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 127.698(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.D43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.52 L 0.25 R 0.09 D 0.05 C 0.04 F 0.01
C Shift Assignments>> C :: 173.761(D) CA :: 53.243(D) CB :: 44.529(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 :: 9.126(D)
Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58)
N Shift Assignments>> N :: 126.654(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.L44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.68 C 0.19 L 0.1 R 0.01
HN Overlap>> 1.E151 1.E151
C Shift Assignments>> C :: 175.799(D) CA :: 53.699(D) CB :: 45.143(D) CD1 :: 26.601(D) CD2 :: 26.759(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 :: 8.271(D) HD11 :: 0.824(D) HD12 :: 0.824(D) HD13 :: 0.824(D) HD21 :: 1.007(D) HD22 :: 1.007(D)
HD23 :: 1.007(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 122.340(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.D45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.32 G 0.3 R 0.17 D 0.09 C 0.04 F 0.02 Y 0.01
C Shift Assignments>> C :: 174.101(D) CA :: 53.485(D) CB :: 44.124(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 :: 8.872(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 :: 120.255(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.T46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.8 C 0.18
C Shift Assignments>> C :: 172.174(D) CA :: 59.490(D) CB :: 70.615(D) CG2 :: 20.838(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 :: 8.336(D) HG21 :: 1.122(D) HG22 :: 1.122(D) HG23 :: 1.122(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 :: 114.580(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.A47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.45 A 0.35 C 0.15 K 0.03
C Shift Assignments>> C :: 175.365(D) CA :: 50.985(D) CB :: 22.904(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.457(D) HB1 :: 1.434(D) HB2 :: 1.434(D) HB3 :: 1.434(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 126.382(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 0.74 T 0.25
C Shift Assignments>> C :: 173.923(D) CA :: 56.739(D) CB :: 66.904(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.397(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 :: 113.325(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.S49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
HN Overlap>> 1.N27 1.N27
C Shift Assignments>> C :: 172.530(D) CA :: 57.409(D) CB :: 65.302(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 9.134(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 :: 114.664(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.Q50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.16 R 0.14 K 0.13 C 0.11 H 0.11 W 0.1 L 0.1 E 0.08 M 0.01 I 0.01
C Shift Assignments>> C :: 175.591(D) CA :: 55.746(D) CB :: 28.113(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 :: 8.832(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 :: 125.426(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.59 C 0.3 A 0.08 K 0.01
C Shift Assignments>> C :: 176.579(D) CA :: 55.247(D) CB :: 41.941(D) CD1 :: 26.174(D) CD2 :: 22.304(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 :: 8.773(D) HD11 :: 0.754(D) HD12 :: 0.754(D) HD13 :: 0.754(D) HD21 :: 0.718(D) HD22 :: 0.718(D)
HD23 :: 0.718(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 128.962(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.94 C 0.02 L 0.01 M 0.01
C Shift Assignments>> C :: 176.417(D) CA :: 50.471(D) CB :: 20.370(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.067(D) HB1 :: 1.344(D) HB2 :: 1.344(D) HB3 :: 1.344(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 120.947(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.D53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.28 F 0.27 C 0.15 D 0.08 I 0.07 L 0.06 N 0.04
HN Overlap>> 2.D39 2.D39
C Shift Assignments>> C :: 175.882(D) CA :: 57.247(D) CB :: 39.321(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 :: 8.330(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 :: 120.003(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.33 D 0.26 F 0.1 Y 0.1 L 0.09 C 0.08
C Shift Assignments>> C :: 174.295(D) CA :: 53.999(D) CB :: 39.539(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 :: 8.272(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 :: 115.748(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.61 C 0.38
C Shift Assignments>> C :: 174.522(D) CA :: 61.742(D) CB :: 33.426(D) CG1 :: 22.446(D) CG2 :: 20.909(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 7.164(D) HG11 :: 0.757(D) HG12 :: 0.757(D) HG13 :: 0.757(D) HG21 :: 0.847(D) HG22 :: 0.847(D)
HG23 :: 0.847(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 :: 118.775(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.Y56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.71 C 0.27
C Shift Assignments>> C :: 174.975(D) CA :: 56.497(D) CB :: 41.504(D) CD1 :: 131.918(D) CE1 :: 117.545(D) CE2 :: 117.545(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 :: 9.182(D) HD1 :: 7.036(D) HE1 :: 6.916(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 :: 126.262(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.E57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.19 H 0.15 R 0.15 C 0.14 K 0.1 W 0.09 Q 0.07 E 0.06
C Shift Assignments>> C :: 176.270(D) CA :: 53.996(D) CB :: 31.388(D)
Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78)
H Shift Assignments>> H :: 9.275(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 :: 123.036(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.V58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.55 C 0.44
C Shift Assignments>> C :: 173.712(D) CA :: 60.985(D) CB :: 33.499(D) CG1 :: 20.514(D) CG2 :: 21.936(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 9.062(D) HG11 :: 0.806(D) HG12 :: 0.806(D) HG13 :: 0.806(D) HG21 :: 1.002(D) HG22 :: 1.002(D)
HG23 :: 1.002(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 :: 128.561(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.V59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.5 V 0.49
C Shift Assignments>> C :: 174.538(D) CA :: 59.772(D) CB :: 33.513(D) CG1 :: 21.289(D) CG2 :: 21.526(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.911(D) HG11 :: 0.833(D) HG12 :: 0.833(D) HG13 :: 0.833(D) HG21 :: 0.750(D) HG22 :: 0.750(D)
HG23 :: 0.750(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 :: 124.198(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.L60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.65 C 0.19 L 0.1 A 0.03
C Shift Assignments>> C :: 173.340(D) CA :: 52.743(D) CB :: 44.634(D) CD1 :: 23.784(D) CD2 :: 27.492(D)
Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7)
H Shift Assignments>> H :: 9.166(D) HD11 :: 1.103(D) HD12 :: 1.103(D) HD13 :: 1.103(D) HD21 :: 1.051(D) HD22 :: 1.051(D)
HD23 :: 1.051(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 :: 129.781(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.R61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.17 R 0.16 C 0.13 M 0.13 W 0.11 Q 0.1 E 0.08 K 0.07
C Shift Assignments>> C :: 175.105(D) CA :: 53.997(D) CB :: 30.806(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 :: 9.361(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 :: 131.280(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.V62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.54 C 0.45
C Shift Assignments>> C :: 174.246(D) CA :: 60.734(D) CB :: 33.426(D) CG1 :: 20.791(D) CG2 :: 22.091(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.851(D) HG11 :: 1.016(D) HG12 :: 1.016(D) HG13 :: 1.016(D) HG21 :: 0.946(D) HG22 :: 0.946(D)
HG23 :: 0.946(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 :: 126.163(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.T63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.89 C 0.1
C Shift Assignments>> C :: 173.777(D) CA :: 61.734(D) CB :: 69.596(D) CG2 :: 21.561(D)
Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11)
H Shift Assignments>> H :: 9.030(D) HG21 :: 1.306(D) HG22 :: 1.306(D) HG23 :: 1.306(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 :: 124.158(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.V64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.52 V 0.47
C Shift Assignments>> C :: 174.505(D) CA :: 59.993(D) CB :: 34.081(D) CG1 :: 21.814(D) CG2 :: 22.273(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 9.600(D) HG11 :: 0.975(D) HG12 :: 0.975(D) HG13 :: 0.975(D) HG21 :: 1.055(D) HG22 :: 1.055(D)
HG23 :: 1.055(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 :: 127.065(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.T65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.88 C 0.11
C Shift Assignments>> C :: 172.886(D) CA :: 60.979(D) CB :: 69.596(D) CG2 :: 20.964(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 :: 8.585(D) HG21 :: 1.091(D) HG22 :: 1.091(D) HG23 :: 1.091(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 :: 122.101(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.A66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate
PRTL>> A 0.9 G 0.05 C 0.01 M 0.01
C Shift Assignments>> C :: 175.931(D) CA :: 48.993(D) CB :: 19.631(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.334(D) HB1 :: 0.180(S) HB2 :: 0.180(S) HB3 :: 0.180(S)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 128.761(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 172.190(D) CA :: 57.236(D) CB :: 64.793(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.777(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 :: 119.611(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.45 A 0.29 C 0.24
C Shift Assignments>> C :: 176.643(D) CA :: 52.243(D) CB :: 40.995(D) CD1 :: 22.636(D) CD2 :: 26.001(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 :: 8.597(D) HD11 :: 0.479(D) HD12 :: 0.479(D) HD13 :: 0.479(D) HD21 :: 0.971(D) HD22 :: 0.971(D)
HD23 :: 0.971(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 124.616(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.G69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.05 C 0.04
HN Overlap>> 1.R111 1.R111
C Shift Assignments>> C :: 175.007(D) CA :: 46.498(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.653(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 116.100(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.E70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.16 K 0.15 H 0.12 C 0.12 R 0.11 W 0.11 E 0.1 L 0.06 I 0.02 M 0.02
C Shift Assignments>> C :: 175.939(D) CA :: 56.225(D) CB :: 28.360(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 :: 8.821(D)
Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22)
N Shift Assignments>> N :: 125.299(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.E71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.16 R 0.16 M 0.14 C 0.13 W 0.1 Q 0.09 E 0.08 K 0.08
C Shift Assignments>> C :: 175.688(D) CA :: 54.478(D) CB :: 31.024(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 :: 7.585(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 :: 120.136(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.T72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.92 C 0.07
C Shift Assignments>> C :: 174.149(D) CA :: 63.993(D) CB :: 68.068(D) CG2 :: 21.929(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 :: 8.637(D) HG21 :: 0.907(D) HG22 :: 0.907(D) HG23 :: 0.907(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 :: 122.499(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.A73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.81 M 0.15 C 0.01
C Shift Assignments>> C :: 176.472(D) CA :: 52.995(D) CB :: 18.923(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 9.516(D) HB1 :: 1.225(D) HB2 :: 1.225(D) HB3 :: 1.225(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 132.896(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.F74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.41 Y 0.41 C 0.17
C Shift Assignments>> C :: 171.818(D) CA :: 56.243(D) CB :: 39.903(D) CD1 :: 132.110(D) CE1 :: 131.283(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 :: 7.232(D) HD1 :: 7.342(D) HE1 :: 7.283(D)
Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31)
HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42)
N Shift Assignments>> N :: 108.604(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.L75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.45 G 0.29 C 0.14 R 0.08 K 0.01
HN Overlap>> 1.E39 1.E39
C Shift Assignments>> C :: 175.891(D) CA :: 53.770(D) CB :: 44.197(D) CD1 :: 25.172(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 :: 8.369(D) HD11 :: 0.822(D) HD12 :: 0.822(D) HD13 :: 0.822(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 :: 121.098(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.C76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.14 Q 0.14 E 0.13 W 0.13 R 0.13 C 0.11 K 0.11 M 0.05 I 0.01
C Shift Assignments>> C :: 171.818(D) CA :: 56.496(D) CB :: 29.714(D)
Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01)
H Shift Assignments>> H :: 9.481(D)
Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38)
N Shift Assignments>> N :: 123.441(D)
Ave N Shift Values>> N :: 120.17(4.64)
1.E77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.23 K 0.17 C 0.16 Q 0.14 R 0.09 H 0.09 W 0.05 E 0.03
HN Overlap>> 1.Q80 1.Q80
C Shift Assignments>> C :: 174.280(D) CA :: 54.684(D) CB :: 32.910(D)
Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78)
H Shift Assignments>> H :: 9.516(D)
Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22)
N Shift Assignments>> N :: 128.770(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.V78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.59 V 0.39
C Shift Assignments>> C :: 173.939(D) CA :: 59.243(D) CB :: 33.499(D) CG1 :: 20.643(D) CG2 :: 22.591(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.884(D) HG11 :: 1.109(D) HG12 :: 1.109(D) HG13 :: 1.109(D) HG21 :: 1.127(D) HG22 :: 1.127(D)
HG23 :: 1.127(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 :: 123.731(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.Q79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.17 K 0.15 H 0.14 C 0.12 W 0.1 R 0.09 E 0.08 L 0.06 M 0.03
C Shift Assignments>> C :: 173.939(D) CA :: 54.781(D) CB :: 28.550(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 :: 8.762(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 :: 124.576(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.Q80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.16 Q 0.16 C 0.13 K 0.13 R 0.11 W 0.11 E 0.08 M 0.05 L 0.02
HN Overlap>> 1.E77 1.E77
C Shift Assignments>> C :: 173.210(D) CA :: 53.738(D) CB :: 29.205(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 :: 9.435(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 :: 128.844(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.G81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.35 L 0.3 D 0.08 K 0.07 F 0.06 Y 0.03 C 0.03 G 0.03 I 0.01
C Shift Assignments>> C :: 172.061(D) CA :: 42.994(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 9.332(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 116.406(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.G82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.75 L 0.13 C 0.03 R 0.03 F 0.01
C Shift Assignments>> C :: 171.764(D) CA :: 45.026(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.394(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 105.876(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.I83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.6 C 0.39
C Shift Assignments>> C :: 177.999(D) CA :: 59.239(D) CB :: 38.811(D) CD1 :: 13.139(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 :: 8.194(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)
N Shift Assignments>> N :: 121.028(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.F84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.46 Y 0.39 C 0.13
C Shift Assignments>> C :: 175.007(D) CA :: 55.000(D) CB :: 41.431(D) CD1 :: 132.140(D) CE1 :: 130.699(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 :: 9.314(D) HD1 :: 6.957(D) HE1 :: 7.201(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 :: 125.360(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.S85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 174.149(D) CA :: 56.669(D) CB :: 62.755(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.969(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 :: 120.826(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.I86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.66 C 0.33
C Shift Assignments>> C :: 174.037(D) CA :: 60.475(D) CB :: 40.922(D) CD1 :: 14.457(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 :: 8.425(D) HD11 :: 0.594(D) HD12 :: 0.594(D) HD13 :: 0.594(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 125.857(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.A87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.57 L 0.29 C 0.11 K 0.01
HN Overlap>> 1.V40 1.V40
C Shift Assignments>> C :: 177.065(D) CA :: 50.756(D) CB :: 22.377(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.643(D) HB1 :: 1.426(D) HB2 :: 1.426(D) HB3 :: 1.426(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 127.905(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.G88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.86 L 0.08 C 0.02
C Shift Assignments>> C :: 173.696(D) CA :: 45.490(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.632(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 107.644(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.I89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.58 C 0.4
C Shift Assignments>> C :: 174.538(D) CA :: 58.758(D) CB :: 39.830(D) CD1 :: 13.085(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 :: 7.213(D) HD11 :: 0.670(D) HD12 :: 0.670(D) HD13 :: 0.670(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 114.802(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.E90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.17 R 0.15 H 0.15 C 0.13 K 0.1 W 0.1 E 0.08 Q 0.08
C Shift Assignments>> C :: 177.211(D) CA :: 54.994(D) CB :: 31.388(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 :: 8.521(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 :: 122.432(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.G91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.05 C 0.05
C Shift Assignments>> C :: 176.870(D) CA :: 46.738(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.632(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 109.129(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.T92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> T 0.94 C 0.05
C Shift Assignments>> C :: 176.622(D) CA :: 64.969(D) CB :: 68.468(D) CG2 :: 22.215(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>> HG21 :: 1.396(D) HG22 :: 1.396(D) HG23 :: 1.396(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.Q93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.18 C 0.15 Q 0.12 W 0.1 K 0.08 L 0.08 I 0.08 H 0.07 E 0.07
C Shift Assignments>> C :: 178.586(D) CA :: 57.993(D) CB :: 27.604(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 :: 8.070(D)
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 121.709(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.M94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.47 M 0.35 A 0.08 I 0.07
C Shift Assignments>> C :: 176.983(D) CA :: 56.743(D) CB :: 30.198(D) CE :: 17.637(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 :: 7.092(D) HE1 :: 1.710(D) HE2 :: 1.710(D) HE3 :: 1.710(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 :: 121.740(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.A95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.61 A 0.33 I 0.03 C 0.01
C Shift Assignments>> C :: 180.545(D) CA :: 54.970(D) CB :: 17.480(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.908(D) HB1 :: 1.639(D) HB2 :: 1.639(D) HB3 :: 1.639(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 122.253(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.H96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> W 0.37 C 0.34 H 0.27
C Shift Assignments>> C :: 177.453(D) CA :: 59.258(D) CB :: 29.714(D) CD2 :: 119.253(D) CE1 :: 139.384(D)
Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12)
H Shift Assignments>> H :: 7.965(D) HD2 :: 7.029(D) HE1 :: 7.763(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 :: 119.273(D)
Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4)
1.C97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.4 C 0.22 P 0.22 R 0.04 K 0.04 W 0.02
C Shift Assignments>> C :: 176.044(D) CA :: 61.722(D) CB :: 26.003(D)
Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01)
H Shift Assignments>> H :: 7.957(D)
Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38)
N Shift Assignments>> N :: 124.251(D)
Ave N Shift Values>> N :: 120.17(4.64)
1.L98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.56 L 0.37 A 0.05
C Shift Assignments>> C :: 172.886(D) CA :: 57.248(D) CB :: 41.286(D) CD1 :: 21.630(D) CD2 :: 25.042(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 :: 8.068(D) HD11 :: 0.274(D) HD12 :: 0.274(D) HD13 :: 0.274(D) HD21 :: 0.515(D) HD22 :: 0.515(D)
HD23 :: 0.515(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 :: 117.521(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.G99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.64 L 0.19 R 0.06 C 0.04 F 0.02 D 0.01 Y 0.01
C Shift Assignments>> C :: 172.886(D) CA :: 44.752(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.762(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 102.530(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.A100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.86 M 0.05 L 0.03 C 0.03
C Shift Assignments>> C :: 176.044(D) CA :: 52.991(D) CB :: 20.200(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.535(D) HB1 :: 0.798(D) HB2 :: 0.798(D) HB3 :: 0.798(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 120.517(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.Y101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.54 H 0.26 W 0.18
C Shift Assignments>> C :: 180.157(D) CA :: 61.534(D) CD1 :: 131.579(D) CE1 :: 116.427(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 :: 7.203(D) HD1 :: 7.245(D) HE1 :: 6.426(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 :: 122.129(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.C102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.42 P 0.32 C 0.17 V 0.06
C Shift Assignments>> C :: 175.364(D) CA :: 64.993(D) CB :: 25.275(D)
Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01)
H Shift Assignments>> H :: 8.639(D)
Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38)
N Shift Assignments>> N :: 114.905(D)
Ave N Shift Values>> N :: 120.17(4.64)
1.P103 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.N104 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
1.I105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.7 C 0.29
C Shift Assignments>> C :: 177.825(D) CA :: 62.773(D) CB :: 36.628(D) CD1 :: 13.717(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 :: 7.291(D) HD11 :: 0.762(D) HD12 :: 0.762(D) HD13 :: 0.762(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 119.950(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.L106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> L 0.93 V 0.05
C Shift Assignments>> CD1 :: 22.581(D) CD2 :: 25.525(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>> HD11 :: 0.708(D) HD12 :: 0.708(D) HD13 :: 0.708(D) HD21 :: 0.827(D) HD22 :: 0.827(D) HD23 :: 0.827(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
1.F107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> F 0.49 Y 0.43 W 0.05 H 0.01
C Shift Assignments>> CD1 :: 131.967(D) CE1 :: 130.589(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>> HD1 :: 7.173(D) HE1 :: 7.296(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.P108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> V 0.31 T 0.2 S 0.19 I 0.14 P 0.11 C 0.02
C Shift Assignments>> C :: 179.330(D) CA :: 66.012(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)
1.Y109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.66 Y 0.3 H 0.01 W 0.01
C Shift Assignments>> C :: 177.712(D) CA :: 60.746(D) CB :: 36.191(D) CD1 :: 131.316(D) CE1 :: 118.521(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 :: 7.153(D) HD1 :: 7.351(D) HE1 :: 5.983(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 :: 116.895(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.A110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.56 A 0.38 I 0.02 C 0.01
C Shift Assignments>> C :: 178.559(D) CA :: 54.727(D) CB :: 17.568(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.565(D) HB1 :: 1.292(D) HB2 :: 1.292(D) HB3 :: 1.292(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 124.632(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.R111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.19 I 0.19 W 0.14 K 0.1 Q 0.09 E 0.09 H 0.07 R 0.05 L 0.02
HN Overlap>> 1.G69 1.G69
C Shift Assignments>> C :: 178.035(D) CA :: 59.479(D) CB :: 28.186(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 :: 8.557(D)
Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29)
HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48)
HH22 :: 6.76(0.36)
N Shift Assignments>> N :: 116.117(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.E112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.17 I 0.14 W 0.13 K 0.11 R 0.11 Q 0.1 E 0.09 H 0.07 L 0.03
C Shift Assignments>> C :: 176.335(D) CA :: 58.992(D) CB :: 28.113(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 :: 6.702(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 :: 118.859(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.C113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.4 P 0.31 C 0.19 R 0.02 K 0.02 W 0.01
C Shift Assignments>> C :: 176.798(D) CA :: 62.294(D) CB :: 26.003(D)
Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01)
H Shift Assignments>> H :: 7.233(D)
Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38)
N Shift Assignments>> N :: 120.275(D)
Ave N Shift Values>> N :: 120.17(4.64)
1.I114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.67 C 0.32
HN Overlap>> 1.V118 1.V118
C Shift Assignments>> C :: 177.339(D) CA :: 64.732(D) CB :: 35.609(D) CD1 :: 12.614(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 :: 7.890(D) HD11 :: 0.748(D) HD12 :: 0.748(D) HD13 :: 0.748(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 119.107(D)
Ave N Shift Values>> N :: 121.46(4.28)
1.T115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 177.069(D) CA :: 66.500(D) CB :: 68.432(D)
Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11)
H Shift Assignments>> H :: 8.646(D)
Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23)
HG22 :: 1.14(0.23) HG23 :: 1.14(0.23)
N Shift Assignments>> N :: 116.344(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.S116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 176.258(D) CA :: 60.487(D) CB :: 62.537(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.356(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 :: 117.693(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.M117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.54 M 0.33 V 0.08 A 0.02
HN Overlap>> 1.L141 1.L141
C Shift Assignments>> CA :: 58.006(D) CB :: 32.407(D) CE :: 18.652(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 :: 7.902(D) HE1 :: 1.981(D) HE2 :: 1.981(D) HE3 :: 1.981(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 :: 120.866(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.V118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.5 V 0.49
HN Overlap>> 1.I114 1.I114
C Shift Assignments>> C :: 178.548(D) CA :: 66.500(D) CB :: 29.961(D) CG1 :: 23.341(D) CG2 :: 24.212(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 7.876(D) HG11 :: 0.613(D) HG12 :: 0.613(D) HG13 :: 0.613(D) HG21 :: 0.591(D) HG22 :: 0.591(D)
HG23 :: 0.591(D)
Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28)
N Shift Assignments>> N :: 119.020(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.S119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> CA :: 61.149(D) CB :: 62.431(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 7.701(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 :: 114.027(D)
Ave N Shift Values>> N :: 116.28(3.52)
1.R120 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
C Shift Assignments>> C :: 179.430(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)
1.G121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.86 L 0.08 C 0.02
C Shift Assignments>> C :: 172.146(D) CA :: 45.505(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.966(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 107.408(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.T122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.89 C 0.1
C Shift Assignments>> C :: 173.113(D) CA :: 62.245(D) CB :: 67.922(D) CG2 :: 21.115(D)
Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11)
H Shift Assignments>> H :: 7.862(D) HG21 :: 1.143(D) HG22 :: 1.143(D) HG23 :: 1.143(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 :: 112.286(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.F123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.46 C 0.35 F 0.17
HN Overlap>> 1.K34 1.K34
C Shift Assignments>> C :: 172.174(D) CA :: 57.424(D) CB :: 37.720(D) CD1 :: 133.735(D) CE1 :: 130.680(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 :: 7.114(D) HD1 :: 6.530(D) HE1 :: 7.455(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 :: 119.139(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.P124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> V 0.27 P 0.26 C 0.21 W 0.08 I 0.06 R 0.02 E 0.02 H 0.01 K 0.01
C Shift Assignments>> C :: 174.506(D) CA :: 62.254(D) CB :: 30.988(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)
1.Q125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.16 Q 0.15 W 0.13 C 0.12 E 0.12 H 0.11 R 0.08 I 0.03 L 0.02 M 0.02
HN Overlap>> 1.H30 1.H30
C Shift Assignments>> C :: 175.574(D) CA :: 57.253(D) CB :: 28.695(D)
Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29)
H Shift Assignments>> H :: 7.566(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 :: 118.403(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.L126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.59 C 0.25 K 0.05 A 0.05 G 0.04
C Shift Assignments>> C :: 174.749(D) CA :: 53.251(D) CB :: 42.537(D) CD1 :: 23.665(D) CD2 :: 26.448(D)
Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7)
H Shift Assignments>> H :: 7.601(D) HD11 :: 1.055(D) HD12 :: 1.055(D) HD13 :: 1.055(D) HD21 :: 0.991(D) HD22 :: 0.991(D)
HD23 :: 0.991(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 127.803(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.N127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.63 D 0.18 C 0.08 L 0.03 F 0.03 Y 0.02
C Shift Assignments>> C :: 174.230(D) CA :: 50.506(D) CB :: 39.321(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 :: 8.939(D)
Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49)
N Shift Assignments>> N :: 126.780(D)
Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23)
1.L128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.46 L 0.34 A 0.15 K 0.03
HN Overlap>> 2.L8 2.L8
C Shift Assignments>> C :: 176.239(D) CA :: 55.061(D) CB :: 41.723(D) CD1 :: 22.240(D) CD2 :: 26.679(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 :: 8.235(D) HD11 :: 0.946(D) HD12 :: 0.946(D) HD13 :: 0.946(D) HD21 :: 0.845(D) HD22 :: 0.845(D)
HD23 :: 0.845(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 :: 121.930(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.A129 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 :: 174.790(D) CA :: 50.492(D) CB :: 17.351(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.453(D) HB1 :: 1.596(D) HB2 :: 1.596(D) HB3 :: 1.596(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 129.811(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.P130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> P 0.24 S 0.21 V 0.19 T 0.16 I 0.12 C 0.03
C Shift Assignments>> C :: 175.108(D) CA :: 63.464(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)
1.V131 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Duplicate
PRTL>> C 0.97 V 0.01
C Shift Assignments>> C :: 174.344(D) CA :: 60.188(D) CB :: 38.811(S) CG1 :: 19.616(D) CG2 :: 21.065(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 6.799(D) HG11 :: -0.295(S) HG12 :: -0.295(S) HG13 :: -0.295(S) HG21 :: 0.252(D) HG22 :: 0.252(D)
HG23 :: 0.252(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 :: 122.601(D)
Ave N Shift Values>> N :: 121.14(4.54)
1.N132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> D 0.14 L 0.12 M 0.09 H 0.07 N 0.07 Q 0.07 R 0.06 A 0.05 K 0.05 C 0.05 W 0.04 E 0.04 F 0.03 Y 0.03 S 0.01
C Shift Assignments>> C :: 175.973(D) CA :: 54.942(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)
1.F133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.5 C 0.4 F 0.09
HN Overlap>> 2.R17 2.R17
C Shift Assignments>> C :: 177.938(D) CA :: 62.301(D) CB :: 38.520(D) CD1 :: 134.263(D) CE1 :: 130.083(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 :: 8.800(D) HD1 :: 7.096(D) HE1 :: 7.229(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 :: 124.344(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.D134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.3 F 0.28 C 0.15 I 0.1 D 0.05 L 0.04 N 0.02
HN Overlap>> 2.L8 2.L8
C Shift Assignments>> C :: 178.149(D) CA :: 57.846(D) CB :: 39.322(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 :: 8.153(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 :: 122.028(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.A135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.61 M 0.35 C 0.01
C Shift Assignments>> C :: 180.254(D) CA :: 53.759(D) CB :: 18.035(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.297(D) HB1 :: 1.403(D) HB2 :: 1.403(D) HB3 :: 1.403(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 122.446(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.L136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.63 C 0.35
C Shift Assignments>> C :: 179.250(D) CA :: 57.279(D) CB :: 40.995(D) CD1 :: 23.508(D) CD2 :: 24.809(D)
Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7)
H Shift Assignments>> H :: 7.324(D) HD11 :: 0.805(D) HD12 :: 0.805(D) HD13 :: 0.805(D) HD21 :: 0.638(D) HD22 :: 0.638(D)
HD23 :: 0.638(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 118.722(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.F137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.42 Y 0.33 C 0.23
HN Overlap>> 2.K21 2.K21
C Shift Assignments>> C :: 176.840(D) CA :: 60.232(D) CB :: 38.739(D) CD1 :: 131.214(D) CE1 :: 130.490(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 :: 8.138(D) HD1 :: 7.000(D) HE1 :: 7.101(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 :: 120.795(D)
Ave N Shift Values>> N :: 120.45(4.18)
1.M138 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> C 0.5 M 0.4 I 0.05 A 0.03
C Shift Assignments>> C :: 178.262(D) CA :: 57.245(D) CB :: 30.806(D) CE :: 16.805(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 :: 7.950(D) HE1 :: 2.086(D) HE2 :: 2.086(D) HE3 :: 2.086(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 :: 118.181(D)
Ave N Shift Values>> N :: 120.09(3.57)
1.N139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.24 C 0.19 Y 0.16 F 0.12 E 0.1 D 0.06 M 0.04 I 0.02 L 0.02
C Shift Assignments>> C :: 176.756(D) CA :: 55.232(D) CB :: 37.720(D)
Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38)
H Shift Assignments>> H :: 7.875(D)
Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49)
N Shift Assignments>> N :: 118.324(D)
Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23)
1.Y140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.49 C 0.49 H 0.01
HN Overlap>> 1.Y17 1.Y17
C Shift Assignments>> C :: 177.339(D) CA :: 59.722(D) CB :: 36.701(D) CD1 :: 133.249(D) CE1 :: 118.224(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 :: 7.736(D) HD1 :: 7.028(D) HE1 :: 6.844(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 :: 121.729(D)
Ave N Shift Values>> N :: 120.52(4.2)
1.L141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.58 C 0.38 A 0.03
HN Overlap>> 1.M117 1.M117
C Shift Assignments>> C :: 179.201(D) CA :: 56.294(D) CB :: 40.849(D) CD1 :: 22.771(D) CD2 :: 25.241(D)
Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7)
H Shift Assignments>> H :: 7.829(D) HD11 :: 0.728(D) HD12 :: 0.728(D) HD13 :: 0.728(D) HD21 :: 0.784(D) HD22 :: 0.784(D)
HD23 :: 0.784(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 :: 120.839(D)
Ave N Shift Values>> N :: 121.86(3.9)
1.Q142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.19 Q 0.13 C 0.13 L 0.13 W 0.09 K 0.09 H 0.08 E 0.07 I 0.04 M 0.01
C Shift Assignments>> C :: 177.258(D) CA :: 56.827(D) CB :: 27.604(D)
Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29)
H Shift Assignments>> H :: 7.776(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 :: 118.815(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.Q143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.19 Q 0.14 L 0.13 C 0.12 K 0.09 H 0.09 W 0.09 E 0.07 I 0.03 M 0.01
HN Overlap>> 1.Q144 1.Q144
C Shift Assignments>> C :: 176.983(D) CA :: 56.483(D) CB :: 27.639(D)
Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29)
H Shift Assignments>> H :: 7.799(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 :: 119.651(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.Q144 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.16 R 0.14 K 0.13 C 0.11 H 0.11 W 0.1 L 0.1 E 0.08 M 0.01 I 0.01
HN Overlap>> 1.Q143 1.Q143
C Shift Assignments>> C :: 176.157(D) CA :: 55.744(D) CB :: 28.113(D)
Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29)
H Shift Assignments>> H :: 7.835(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 :: 119.704(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
1.A145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.84 M 0.13 C 0.01
C Shift Assignments>> C :: 178.262(D) CA :: 52.702(D) CB :: 18.927(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.829(D) HB1 :: 1.391(D) HB2 :: 1.391(D) HB3 :: 1.391(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 124.024(D)
Ave N Shift Values>> N :: 123.23(3.54)
1.G146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.64 L 0.19 R 0.06 C 0.04 F 0.02 D 0.01 Y 0.01
C Shift Assignments>> C :: 174.165(D) CA :: 44.750(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.974(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 107.895(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.E147 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.15 K 0.14 H 0.14 W 0.12 E 0.12 C 0.11 R 0.11 M 0.03 I 0.01 L 0.01
HN Overlap>> 2.K7 2.K7
C Shift Assignments>> C :: 177.096(D) CA :: 56.212(D) CB :: 29.205(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 :: 8.111(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 :: 121.198(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.G148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.74 L 0.14 C 0.03 R 0.03 F 0.01 D 0.01
C Shift Assignments>> C :: 174.408(D) CA :: 44.992(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 8.369(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
N Shift Assignments>> N :: 110.506(D)
Ave N Shift Values>> N :: 109.67(3.87)
1.T149 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.88 C 0.11
C Shift Assignments>> C :: 174.570(D) CA :: 61.240(D) CB :: 69.160(D) CG2 :: 21.446(D)
Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11)
H Shift Assignments>> H :: 7.883(D) HG21 :: 1.171(D) HG22 :: 1.171(D) HG23 :: 1.171(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 :: 113.739(D)
Ave N Shift Values>> N :: 115.42(4.75)
1.E150 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.16 K 0.14 H 0.14 W 0.12 E 0.12 C 0.11 R 0.11 M 0.04 L 0.01 I 0.01
HN Overlap>> 2.L22 2.I23 2.L22 2.I23
C Shift Assignments>> C :: 176.288(D) CA :: 56.016(D) CB :: 29.205(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 :: 8.359(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 :: 123.574(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.E151 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.15 H 0.14 K 0.13 W 0.12 E 0.12 R 0.12 C 0.11 M 0.04 I 0.01
HN Overlap>> 1.L44 1.L44
C Shift Assignments>> C :: 176.157(D) CA :: 55.994(D) CB :: 29.496(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 :: 8.231(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 :: 122.426(D)
Ave N Shift Values>> N :: 120.67(3.48)
1.H152 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> H 0.48 W 0.47 Y 0.03
C Shift Assignments>> CD2 :: 120.005(D) CE1 :: 137.608(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>> HD2 :: 7.109(D) HE1 :: 8.154(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.Q153 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> Q 0.16 H 0.15 K 0.14 W 0.11 C 0.11 R 0.11 E 0.1 M 0.04 L 0.02
C Shift Assignments>> C :: 175.430(D) CA :: 55.243(D) CB :: 29.125(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)
1.D154 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.33 L 0.19 N 0.15 F 0.1 Y 0.08 C 0.06 K 0.05
HN Overlap>> 1.D35 1.D35
C Shift Assignments>> CA :: 54.273(D) CB :: 40.673(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 :: 8.372(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 :: 122.845(D)
Ave N Shift Values>> N :: 120.65(3.86)
1.A155 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.38 V 0.34 T 0.14 I 0.03 M 0.03 C 0.02 L 0.01
C Shift Assignments>> CB :: 20.138(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 7.690(D) HB1 :: 1.296(D) HB2 :: 1.296(D) HB3 :: 1.296(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 129.862(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.D1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.29 L 0.22 K 0.11 F 0.1 N 0.08 Y 0.08 C 0.05 R 0.01
C Shift Assignments>> C :: 176.585(D) CA :: 54.679(D) CB :: 41.150(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 :: 8.520(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 :: 120.359(D)
Ave N Shift Values>> N :: 120.65(3.86)
2.K2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.18 M 0.18 C 0.17 Q 0.13 R 0.09 H 0.08 W 0.06 E 0.04 V 0.02
C Shift Assignments>> C :: 175.951(D) CA :: 56.733(D) CB :: 32.867(D)
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 :: 8.300(D)
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 :: 122.187(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
2.A3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.82 M 0.14 C 0.01
HN Overlap>> 2.L34 2.L34
C Shift Assignments>> C :: 177.836(D) CA :: 52.966(D) CB :: 19.012(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.328(D) HB1 :: 1.287(D) HB2 :: 1.287(D) HB3 :: 1.287(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 124.144(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.F4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.3 F 0.29 C 0.15 I 0.12 D 0.04 L 0.04 N 0.01
C Shift Assignments>> C :: 175.933(D) CA :: 58.197(D) CB :: 39.400(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 :: 8.190(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 :: 119.097(D)
Ave N Shift Values>> N :: 120.45(4.18)
2.Q5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.15 H 0.14 K 0.12 E 0.12 W 0.12 R 0.12 C 0.11 M 0.04 I 0.01
C Shift Assignments>> C :: 175.454(D) CA :: 56.071(D) CB :: 29.523(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 :: 8.221(D)
Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29)
HE21 :: 7.24(0.45) HE22 :: 7.02(0.44)
N Shift Assignments>> N :: 121.813(D)
Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72)
2.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.25 L 0.23 K 0.15 F 0.11 Y 0.08 C 0.05 N 0.05 R 0.02
HN Overlap>> 2.N19 2.N19
C Shift Assignments>> C :: 178.009(D) CA :: 55.070(D) CB :: 41.381(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 :: 8.378(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 :: 121.719(D)
Ave N Shift Values>> N :: 120.65(3.86)
2.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.19 K 0.18 C 0.16 Q 0.13 R 0.09 H 0.09 W 0.06 E 0.04 V 0.01
HN Overlap>> 1.E147 1.E147 2.L32 2.L32
C Shift Assignments>> C :: 176.135(D) CA :: 56.225(D) CB :: 32.807(D)
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 :: 8.211(D)
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 :: 121.156(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
2.L8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.72 C 0.23 G 0.01 A 0.01
HN Overlap>> 1.D134 1.L128 1.D134 1.L128
C Shift Assignments>> C :: 177.052(D) CA :: 55.100(D) CB :: 42.360(D) CD1 :: 23.817(D) CD2 :: 25.175(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) HD11 :: 0.847(D) HD12 :: 0.847(D) HD13 :: 0.847(D) HD21 :: 0.832(D) HD22 :: 0.832(D)
HD23 :: 0.832(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 122.003(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.3 F 0.27 C 0.17 I 0.11 D 0.04 L 0.03 N 0.02 E 0.02
C Shift Assignments>> CA :: 57.888(D) CB :: 38.876(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 :: 8.296(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 :: 124.486(D)
Ave N Shift Values>> N :: 120.52(4.2)
2.P10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> P 0.42 V 0.36 C 0.14 W 0.02 I 0.01
C Shift Assignments>> C :: 176.408(D) CA :: 63.205(D) CB :: 31.841(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)
2.F11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.3 F 0.29 C 0.15 I 0.1 D 0.06 L 0.05 N 0.01
HN Overlap>> 2.Y25 2.Y25
C Shift Assignments>> C :: 175.857(D) CA :: 57.887(D) CB :: 39.502(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 :: 8.124(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 :: 120.078(D)
Ave N Shift Values>> N :: 120.45(4.18)
2.T12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.028(D) CA :: 61.391(D) CB :: 69.998(D)
Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11)
H Shift Assignments>> H :: 7.955(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 :: 115.357(D)
Ave N Shift Values>> N :: 115.42(4.75)
2.W13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> W 0.14 E 0.14 C 0.13 H 0.13 Q 0.12 R 0.12 K 0.11 M 0.04 I 0.02
C Shift Assignments>> CA :: 57.597(D) CB :: 29.681(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 :: 8.282(D)
Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66)
HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39)
N Shift Assignments>> N :: 123.218(D)
Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11)
2.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> D 0.32 L 0.21 N 0.11 F 0.09 K 0.09 Y 0.07 C 0.05 R 0.01
C Shift Assignments>> C :: 176.459(D) CA :: 54.256(D) CB :: 41.042(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)
2.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.84 M 0.12 C 0.02
C Shift Assignments>> C :: 177.870(D) CA :: 52.991(D) CB :: 19.261(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.024(D) HB1 :: 1.255(D) HB2 :: 1.255(D) HB3 :: 1.255(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 123.884(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.71 C 0.28
C Shift Assignments>> C :: 177.052(D) CA :: 62.869(D) CB :: 32.542(D) CG1 :: 21.526(D) CG2 :: 21.151(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.076(D) HG11 :: 0.864(D) HG12 :: 0.864(D) HG13 :: 0.864(D) HG21 :: 0.874(D) HG22 :: 0.874(D)
HG23 :: 0.874(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 :: 118.837(D)
Ave N Shift Values>> N :: 121.14(4.54)
2.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.14 E 0.14 W 0.14 R 0.14 Q 0.12 C 0.12 K 0.08 M 0.06 I 0.01
HN Overlap>> 1.F133 1.F133
C Shift Assignments>> C :: 174.825(D) CA :: 56.945(D) CB :: 30.132(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 :: 8.690(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 :: 124.339(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)
2.Y18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.29 Y 0.29 C 0.14 I 0.09 L 0.06 D 0.06 N 0.01 K 0.01
C Shift Assignments>> C :: 176.218(D) CA :: 57.962(D) CB :: 39.830(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 :: 8.000(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 :: 122.031(D)
Ave N Shift Values>> N :: 120.52(4.2)
2.N19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.54 D 0.17 C 0.09 F 0.06 Y 0.06 L 0.04
HN Overlap>> 2.D6 2.D6
C Shift Assignments>> C :: 175.448(D) CA :: 52.973(D) CB :: 38.795(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 :: 8.411(D)
Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49)
N Shift Assignments>> N :: 121.620(D)
Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23)
2.G20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> G 0.85 L 0.08 C 0.02
C Shift Assignments>> C :: 173.770(D) CA :: 45.419(D)
Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34)
H Shift Assignments>> H :: 7.943(D)
Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37)
2.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.21 Q 0.2 K 0.18 C 0.17 R 0.06 H 0.06 W 0.04 E 0.02 V 0.01
HN Overlap>> 1.F137 2.I35 1.F137 2.I35
C Shift Assignments>> C :: 176.177(D) CA :: 56.010(D) CB :: 33.471(D)
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 :: 8.092(D)
Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28)
HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67)
N Shift Assignments>> N :: 120.766(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
2.L22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.74 C 0.22 A 0.02 G 0.01
HN Overlap>> 1.E150 1.E150
C Shift Assignments>> C :: 177.508(D) CA :: 55.187(D) CB :: 42.200(D) CD1 :: 24.983(D) CD2 :: 23.525(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 :: 8.397(D) HD11 :: 0.863(D) HD12 :: 0.863(D) HD13 :: 0.863(D) HD21 :: 0.820(D) HD22 :: 0.820(D)
HD23 :: 0.820(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 :: 123.650(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.I23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.4 Y 0.21 F 0.18 C 0.17
HN Overlap>> 1.E150 1.E150
C Shift Assignments>> C :: 175.211(D) CA :: 60.917(D) CB :: 38.683(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 :: 8.351(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 123.525(D)
Ave N Shift Values>> N :: 121.46(4.28)
2.A24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.91 M 0.05 C 0.01
C Shift Assignments>> C :: 175.501(D) CA :: 51.874(D) CB :: 19.527(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.340(D) HB1 :: 1.387(D) HB2 :: 1.387(D) HB3 :: 1.387(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 128.257(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.Y25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.21 F 0.2 Y 0.17 L 0.16 C 0.09 N 0.07 K 0.05 I 0.02
HN Overlap>> 2.F11 2.F11
C Shift Assignments>> CA :: 56.010(D) CB :: 40.407(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 :: 8.067(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 :: 120.069(D)
Ave N Shift Values>> N :: 120.52(4.2)
2.P26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
2.I27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> I 0.72 C 0.27
C Shift Assignments>> C :: 175.986(D) CA :: 61.181(D) CB :: 39.018(D) CD1 :: 13.014(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>> HD11 :: 0.756(D) HD12 :: 0.756(D) HD13 :: 0.756(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)
2.A28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.87 M 0.1 C 0.01
C Shift Assignments>> C :: 177.685(D) CA :: 52.426(D) CB :: 19.138(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.471(D) HB1 :: 1.368(D) HB2 :: 1.368(D) HB3 :: 1.368(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 128.626(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.V29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.71 C 0.28
C Shift Assignments>> C :: 176.569(D) CA :: 62.758(D) CB :: 32.669(D) CG1 :: 21.433(D) CG2 :: 21.106(D)
Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56)
H Shift Assignments>> H :: 8.271(D) HG11 :: 0.879(D) HG12 :: 0.879(D) HG13 :: 0.879(D) HG21 :: 0.868(D) HG22 :: 0.868(D)
HG23 :: 0.868(D)
Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28)
N Shift Assignments>> N :: 120.373(D)
Ave N Shift Values>> N :: 121.14(4.54)
2.E30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> H 0.14 E 0.14 W 0.14 R 0.13 Q 0.13 C 0.12 K 0.09 M 0.05 I 0.01
C Shift Assignments>> C :: 176.421(D) CA :: 56.879(D) CB :: 30.024(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 :: 8.627(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 :: 124.490(D)
Ave N Shift Values>> N :: 120.67(3.48)
2.A31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.84 M 0.13 C 0.01
C Shift Assignments>> C :: 178.026(D) CA :: 52.777(D) CB :: 18.985(D)
Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83)
H Shift Assignments>> H :: 8.365(D) HB1 :: 1.264(D) HB2 :: 1.264(D) HB3 :: 1.264(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26)
N Shift Assignments>> N :: 125.142(D)
Ave N Shift Values>> N :: 123.23(3.54)
2.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.72 C 0.23 A 0.03
HN Overlap>> 2.K7 2.K7
C Shift Assignments>> C :: 177.688(D) CA :: 55.608(D) CB :: 41.873(D) CD1 :: 24.690(D) CD2 :: 23.021(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 :: 8.240(D) HD11 :: 0.828(D) HD12 :: 0.828(D) HD13 :: 0.828(D) HD21 :: 0.850(D) HD22 :: 0.850(D)
HD23 :: 0.850(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 :: 121.133(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 176.603(D) CA :: 58.623(D) CB :: 63.681(D)
Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48)
H Shift Assignments>> H :: 8.308(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 :: 116.191(D)
Ave N Shift Values>> N :: 116.28(3.52)
2.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.74 C 0.23 A 0.01
HN Overlap>> 2.A3 2.A3
C Shift Assignments>> C :: 177.110(D) CA :: 55.246(D) CB :: 41.776(D) CD1 :: 25.117(D) CD2 :: 23.584(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 :: 8.224(D) HD11 :: 0.838(D) HD12 :: 0.838(D) HD13 :: 0.838(D) HD21 :: 0.836(D) HD22 :: 0.836(D)
HD23 :: 0.836(D)
Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28)
HD2 :: 0.73(0.29)
N Shift Assignments>> N :: 124.153(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.I35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.7 C 0.29
HN Overlap>> 2.K21 2.K21
C Shift Assignments>> CA :: 61.194(D) CB :: 38.578(D) CD1 :: 13.171(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 :: 8.011(D) HD11 :: 0.779(D) HD12 :: 0.779(D) HD13 :: 0.779(D)
Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41)
HD1 :: 0.68(0.29)
N Shift Assignments>> N :: 120.692(D)
Ave N Shift Values>> N :: 121.46(4.28)
2.Y36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable
2.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> N 0.53 D 0.18 C 0.08 F 0.06 Y 0.06 L 0.04
C Shift Assignments>> C :: 175.353(D) CA :: 52.931(D) CB :: 38.903(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)
2.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.18 C 0.17 M 0.16 Q 0.11 R 0.1 H 0.08 W 0.07 E 0.05 V 0.03
C Shift Assignments>> C :: 176.397(D) CA :: 57.271(D) CB :: 32.675(D)
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 :: 8.421(D)
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 :: 122.725(D)
Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81)
2.D39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.29 L 0.21 F 0.11 K 0.1 Y 0.09 N 0.09 C 0.06 R 0.01
HN Overlap>> 1.D53 1.D53
C Shift Assignments>> C :: 176.025(D) CA :: 54.834(D) CB :: 40.997(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 :: 8.345(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 :: 120.022(D)
Ave N Shift Values>> N :: 120.65(3.86)
2.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.75 C 0.19 A 0.03 G 0.01
C Shift Assignments>> C :: 177.017(D) CA :: 54.891(D) CB :: 42.207(D) CD1 :: 24.780(D) CD2 :: 23.317(D)
Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7)
H Shift Assignments>> H :: 7.917(D) HD11 :: 0.888(D) HD12 :: 0.888(D) HD13 :: 0.888(D) HD21 :: 0.864(D) HD22 :: 0.864(D)
HD23 :: 0.864(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 :: 121.171(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.L41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.74 C 0.22 A 0.02
C Shift Assignments>> CA :: 55.246(D) CB :: 41.776(D) CD1 :: 24.866(D) CD2 :: 23.368(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 :: 8.229(D) HD11 :: 0.894(D) HD12 :: 0.894(D) HD13 :: 0.894(D) HD21 :: 0.865(D) HD22 :: 0.865(D)
HD23 :: 0.865(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 :: 123.776(D)
Ave N Shift Values>> N :: 121.86(3.9)
2.P42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable
PRTL>> P 0.39 V 0.37 C 0.15 W 0.02 I 0.01
C Shift Assignments>> C :: 176.509(D) CA :: 62.987(D) CB :: 32.003(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)
###########################################################################
Overall Results:
#Consistent: 10 #Clerical: 183 #Suspicious: 3 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0
Typing Results:
#Consistent: 184 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 12
Shift Relative Order (SRO) Results:
#Consistent: 197 #Suspicious: 0
C Shift Results:
#Consistent: 0 #Duplicate: 640 #Unknown: 0 #Suspicious: 2 #Anomalous: 0
H Shift Results:
#Consistent: 0 #Duplicate: 506 #Unknown: 0 #Suspicious: 7 #Anomalous: 0
N Shift Results:
#Consistent: 0 #Duplicate: 168 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
Error Summary:
1.M1 CE = 16.906(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.1733e-01
1.M1 HE1 = 2.041(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.4271e-01
1.M1 HE2 = 2.041(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.4271e-01
1.M1 HE3 = 2.041(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.4271e-01
1.S2 Typing: Mistyped
1.S2 C = 174.344(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7251e-01
1.S2 CA = 61.744(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.4405e-01
1.S2 CB = 69.087(S), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5386e-04
1.S2 H = 8.028(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6929e-01
1.S2 N = 115.131(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.4411e-01
1.M9 C = 175.590(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.7772e-01
1.M9 CA = 55.302(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.1710e-01
1.M9 CB = 32.407(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.9466e-01
1.M9 CE = 17.165(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.5206e-01
1.M9 H = 7.914(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.6416e-01
1.M9 HE1 = 1.923(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.4281e-01
1.M9 HE2 = 1.923(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.4281e-01
1.M9 HE3 = 1.923(D), Expected = 1.89, Std = 0.4600, ChiSquare = 9.4281e-01
1.M9 N = 120.990(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.0096e-01
1.T10 C = 172.598(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.6985e-01
1.T10 CA = 61.731(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5025e-01
1.T10 CB = 69.596(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3448e-01
1.T10 CG2 = 21.586(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.7413e-01
1.T10 H = 8.569(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.9566e-01
1.T10 HG21 = 1.184(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4829e-01
1.T10 HG22 = 1.184(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4829e-01
1.T10 HG23 = 1.184(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.4829e-01
1.T10 N = 120.846(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.5332e-01
1.F11 C = 174.620(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.8768e-01
1.F11 CA = 57.247(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.4584e-01
1.F11 CB = 44.270(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.0575e-02
1.F11 CD1 = 130.272(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.6766e-01
1.F11 CE1 = 131.752(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.2282e-01
1.F11 H = 8.405(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.5016e-01
1.F11 HD1 = 6.617(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.5299e-01
1.F11 HE1 = 7.451(D), Expected = 7.08, Std = 0.3100, ChiSquare = 2.3139e-01
1.F11 HZ = 7.064(D), Expected = 7.00, Std = 0.4200, ChiSquare = 8.7889e-01
1.F11 N = 127.497(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.1818e-02
1.Q12 C = 174.426(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.3397e-01
1.Q12 CA = 53.987(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.2743e-01
1.Q12 CB = 31.898(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.3677e-01
1.Q12 H = 8.613(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.0535e-01
1.Q12 N = 126.720(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.7799e-02
1.I13 C = 175.705(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.3980e-01
1.I13 CA = 61.288(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.0437e-01
1.I13 CB = 33.426(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9882e-03
1.I13 CD1 = 14.307(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.9948e-01
1.I13 H = 8.846(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.0521e-01
1.I13 HD11 = 1.084(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.6359e-01
1.I13 HD12 = 1.084(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.6359e-01
1.I13 HD13 = 1.084(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.6359e-01
1.I13 N = 125.698(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.2208e-01
1.Q14 C = 176.077(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.0489e-01
1.Q14 CA = 56.993(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.4331e-01
1.Q14 CB = 27.676(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.0548e-01
1.Q14 H = 8.718(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.9863e-01
1.Q14 N = 126.919(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.0879e-02
1.R15 C = 173.340(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.3045e-01
1.R15 CA = 55.988(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3496e-01
1.R15 CB = 33.426(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.3632e-01
1.R15 H = 7.043(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.9728e-02
1.R15 N = 118.644(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.5796e-01
1.I16 C = 174.636(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.2720e-01
1.I16 CA = 60.243(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.1000e-01
1.I16 CB = 39.321(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.3229e-01
1.I16 CD1 = 12.159(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.4661e-01
1.I16 H = 8.267(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8475e-01
1.I16 HD11 = 0.302(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9242e-01
1.I16 HD12 = 0.302(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9242e-01
1.I16 HD13 = 0.302(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.9242e-01
1.I16 N = 126.029(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.8574e-01
1.Y17 C = 172.903(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.0956e-01
1.Y17 CA = 54.864(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.9319e-01
1.Y17 CB = 40.385(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.2197e-01
1.Y17 CD1 = 131.940(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.7808e-01
1.Y17 CE1 = 118.242(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.9318e-01
1.Y17 H = 7.776(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.5615e-01
1.Y17 HD1 = 7.143(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.7770e-01
1.Y17 HE1 = 6.809(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.3556e-01
1.Y17 N = 121.637(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.9028e-01
1.T18 C = 174.179(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.3748e-01
1.T18 CA = 61.740(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5297e-01
1.T18 CB = 68.359(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.0029e-01
1.T18 CG2 = 21.539(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.9209e-01
1.T18 H = 8.391(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.0758e-01
1.T18 HG21 = 1.241(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.6057e-01
1.T18 HG22 = 1.241(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.6057e-01
1.T18 HG23 = 1.241(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.6057e-01
1.T18 N = 118.178(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.6149e-01
1.K19 C = 174.781(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.5263e-01
1.K19 CA = 57.498(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0329e-01
1.K19 CB = 31.825(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.8773e-01
1.K19 H = 8.529(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.7207e-01
1.K19 N = 123.939(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.4349e-01
1.D20 C = 174.699(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.3105e-01
1.D20 CA = 53.494(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.5575e-01
1.D20 CB = 44.124(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.5234e-02
1.D20 H = 7.356(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.0001e-01
1.D20 N = 115.929(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.2131e-01
1.I21 C = 175.295(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7253e-01
1.I21 CA = 60.993(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.1792e-01
1.I21 CB = 42.523(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3951e-02
1.I21 CD1 = 14.908(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.7614e-01
1.I21 H = 9.488(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.5656e-02
1.I21 HD11 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01
1.I21 HD12 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01
1.I21 HD13 = 0.784(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.1988e-01
1.I21 N = 124.158(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.2845e-01
1.S22 C = 172.823(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.9613e-01
1.S22 CA = 57.255(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.7911e-01
1.S22 CB = 64.793(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.0226e-01
1.S22 H = 9.257(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7736e-02
1.S22 N = 121.862(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.1279e-01
1.F23 C = 173.644(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.7215e-01
1.F23 CA = 56.748(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.0426e-01
1.F23 CB = 42.523(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.2553e-01
1.F23 CD1 = 132.374(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.0102e-01
1.F23 CE1 = 130.257(D), Expected = 130.71, Std = 1.3000, ChiSquare = 7.2749e-01
1.F23 H = 9.269(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.0677e-01
1.F23 HD1 = 6.087(D), Expected = 7.06, Std = 0.3100, ChiSquare = 1.6969e-03
1.F23 HE1 = 6.985(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.5926e-01
1.F23 N = 127.331(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.9728e-02
1.E24 C = 173.632(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.6811e-02
1.E24 CA = 54.994(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6574e-01
1.E24 CB = 32.989(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.3278e-02
1.E24 H = 8.099(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.9541e-01
1.E24 N = 125.441(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.7038e-01
1.A25 C = 175.316(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.5511e-01
1.A25 CA = 48.487(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.8773e-02
1.A25 CB = 19.829(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5448e-01
1.A25 H = 7.931(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5391e-01
1.A25 HB1 = 1.698(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8075e-01
1.A25 HB2 = 1.698(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8075e-01
1.A25 HB3 = 1.698(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8075e-01
1.A25 N = 125.875(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.5496e-01
1.P26 C = 177.381(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.7603e-01
1.N27 C = 175.785(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.7357e-01
1.N27 CA = 51.499(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.7764e-01
1.N27 CB = 38.302(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.1841e-01
1.N27 H = 9.029(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.7411e-01
1.N27 N = 114.703(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.9423e-01
1.A28 C = 175.575(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.0942e-01
1.A28 CA = 50.744(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2624e-01
1.A28 CB = 17.998(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.8026e-01
1.A28 H = 7.409(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.8739e-01
1.A28 HB1 = 1.139(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.1706e-01
1.A28 HB2 = 1.139(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.1706e-01
1.A28 HB3 = 1.139(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.1706e-01
1.A28 N = 124.439(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.3271e-01
1.P29 C = 174.506(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.3725e-01
1.P29 CA = 60.254(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.3003e-02
1.P29 CB = 30.988(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.6508e-01
1.H30 C = 178.802(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.1381e-02
1.H30 CA = 59.161(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.5292e-01
1.H30 CB = 28.939(D), Expected = 30.24, Std = 2.0700, ChiSquare = 5.2967e-01
1.H30 CD2 = 119.863(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.5454e-01
1.H30 CE1 = 138.452(D), Expected = 137.71, Std = 2.1200, ChiSquare = 7.2634e-01
1.H30 H = 7.632(D), Expected = 8.24, Std = 0.6800, ChiSquare = 3.7126e-01
1.H30 HD2 = 6.993(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.8701e-01
1.H30 HE1 = 7.826(D), Expected = 7.95, Std = 0.4800, ChiSquare = 7.9615e-01
1.H30 N = 118.421(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.5105e-01
1.V31 C = 175.801(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.2411e-01
1.V31 CA = 62.771(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.2173e-01
1.V31 CB = 30.806(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.8244e-01
1.V31 CG1 = 19.189(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.0663e-02
1.V31 CG2 = 21.720(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.6809e-01
1.V31 H = 7.660(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.4706e-01
1.V31 HG11 = 0.465(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6036e-01
1.V31 HG12 = 0.465(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6036e-01
1.V31 HG13 = 0.465(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.6036e-01
1.V31 HG21 = 1.133(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.3433e-01
1.V31 HG22 = 1.133(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.3433e-01
1.V31 HG23 = 1.133(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.3433e-01
1.V31 N = 116.392(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.9565e-01
1.F32 C = 176.643(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.3884e-01
1.F32 CA = 56.740(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.0209e-01
1.F32 CB = 36.119(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.4004e-02
1.F32 CD1 = 132.954(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.4426e-01
1.F32 CE1 = 130.974(D), Expected = 130.71, Std = 1.3000, ChiSquare = 8.3907e-01
1.F32 H = 6.942(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.8902e-02
1.F32 HD1 = 6.799(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.9982e-01
1.F32 HE1 = 7.017(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.3896e-01
1.F32 N = 119.499(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.2003e-01
1.Q33 C = 176.270(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.8363e-01
1.Q33 CA = 55.394(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.8264e-01
1.Q33 CB = 28.259(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.0897e-01
1.Q33 H = 7.405(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.6717e-01
1.Q33 N = 114.878(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.6385e-01
1.K34 C = 176.513(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.4937e-01
1.K34 CA = 55.213(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.2979e-01
1.K34 CB = 32.407(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2964e-01
1.K34 H = 7.090(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6753e-02
1.K34 N = 119.111(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0703e-01
1.D35 C = 176.676(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.7468e-01
1.D35 CA = 54.501(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.2582e-01
1.D35 CB = 39.903(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.4645e-01
1.D35 H = 8.409(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.6447e-01
1.D35 N = 122.851(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.6854e-01
1.W36 C = 173.810(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.5045e-01
1.W36 CA = 56.227(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.7860e-01
1.W36 CB = 27.676(D), Expected = 30.01, Std = 2.0100, ChiSquare = 2.4556e-01
1.W36 CD1 = 128.561(D), Expected = 126.51, Std = 1.8300, ChiSquare = 2.6239e-01
1.W36 CE3 = 122.168(D), Expected = 120.43, Std = 1.7900, ChiSquare = 3.3157e-01
1.W36 CZ3 = 121.039(D), Expected = 121.35, Std = 1.5300, ChiSquare = 8.3893e-01
1.W36 H = 8.661(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.3863e-01
1.W36 HD1 = 7.267(D), Expected = 7.14, Std = 0.3600, ChiSquare = 7.2425e-01
1.W36 HE1 = 10.355(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.7692e-01
1.W36 HE3 = 7.982(D), Expected = 7.31, Std = 0.4100, ChiSquare = 1.0121e-01
1.W36 HZ3 = 6.957(D), Expected = 6.86, Std = 0.4000, ChiSquare = 8.0839e-01
1.W36 N = 126.402(D), Expected = 121.68, Std = 4.1800, ChiSquare = 2.5862e-01
1.W36 NE1 = 131.154(D), Expected = 129.32, Std = 2.1100, ChiSquare = 3.8474e-01
1.Q37 C = 172.239(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.6826e-02
1.Q37 CA = 52.252(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.3617e-02
1.Q37 CB = 27.895(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.7675e-01
1.Q37 H = 6.275(S), Expected = 8.22, Std = 0.5900, ChiSquare = 9.7859e-04
1.Q37 N = 125.936(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3065e-02
1.P38 C = 176.823(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6144e-01
1.P38 CA = 62.411(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.4544e-01
1.P38 CB = 30.880(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.1106e-01
1.E39 C = 175.704(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.4987e-01
1.E39 CA = 55.247(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2126e-01
1.E39 CB = 30.296(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.6794e-01
1.E39 H = 8.399(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0690e-01
1.E39 N = 121.098(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.0212e-01
1.V40 C = 174.960(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.2831e-01
1.V40 CA = 61.241(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.6232e-01
1.V40 CB = 32.407(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.5680e-01
1.V40 CG1 = 20.787(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.0522e-01
1.V40 CG2 = 21.310(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.7443e-01
1.V40 H = 8.586(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.5864e-01
1.V40 HG11 = 0.737(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.2057e-01
1.V40 HG12 = 0.737(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.2057e-01
1.V40 HG13 = 0.737(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.2057e-01
1.V40 HG21 = 0.779(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4021e-01
1.V40 HG22 = 0.779(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4021e-01
1.V40 HG23 = 0.779(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4021e-01
1.V40 N = 127.833(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.4042e-01
1.K41 C = 174.150(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1313e-01
1.K41 CA = 54.497(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.6485e-01
1.K41 CB = 33.499(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.9040e-01
1.K41 H = 8.788(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.1893e-01
1.K41 N = 129.949(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.8251e-02
1.L42 C = 175.050(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2719e-01
1.L42 CA = 53.245(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6484e-01
1.L42 CB = 44.634(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1640e-01
1.L42 CD1 = 26.197(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.5293e-01
1.L42 CD2 = 25.762(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.1391e-01
1.L42 H = 8.453(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.3154e-01
1.L42 HD11 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01
1.L42 HD12 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01
1.L42 HD13 = 0.941(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.9515e-01
1.L42 HD21 = 0.994(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6264e-01
1.L42 HD22 = 0.994(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6264e-01
1.L42 HD23 = 0.994(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6264e-01
1.L42 N = 127.698(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.3441e-01
1.D43 C = 173.761(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3155e-01
1.D43 CA = 53.243(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.7596e-01
1.D43 CB = 44.529(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.4293e-02
1.D43 H = 9.126(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.5946e-01
1.D43 N = 126.654(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.1984e-01
1.L44 C = 175.799(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4750e-01
1.L44 CA = 53.699(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.6712e-01
1.L44 CB = 45.143(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.3183e-01
1.L44 CD1 = 26.601(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.3680e-01
1.L44 CD2 = 26.759(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.1104e-01
1.L44 H = 8.271(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4971e-01
1.L44 HD11 = 0.824(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9156e-01
1.L44 HD12 = 0.824(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9156e-01
1.L44 HD13 = 0.824(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9156e-01
1.L44 HD21 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01
1.L44 HD22 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01
1.L44 HD23 = 1.007(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3949e-01
1.L44 N = 122.340(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0205e-01
1.D45 C = 174.101(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.8894e-01
1.D45 CA = 53.485(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.5278e-01
1.D45 CB = 44.124(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.5234e-02
1.D45 H = 8.872(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.3256e-01
1.D45 N = 120.255(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.1849e-01
1.T46 C = 172.174(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.7885e-01
1.T46 CA = 59.490(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.9186e-01
1.T46 CB = 70.615(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.8717e-01
1.T46 CG2 = 20.838(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.2124e-01
1.T46 H = 8.336(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.7695e-01
1.T46 HG21 = 1.122(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3762e-01
1.T46 HG22 = 1.122(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3762e-01
1.T46 HG23 = 1.122(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.3762e-01
1.T46 N = 114.580(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.5963e-01
1.A47 C = 175.365(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.6484e-01
1.A47 CA = 50.985(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.7643e-01
1.A47 CB = 22.904(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3348e-02
1.A47 H = 8.457(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6841e-01
1.A47 HB1 = 1.434(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4664e-01
1.A47 HB2 = 1.434(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4664e-01
1.A47 HB3 = 1.434(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4664e-01
1.A47 N = 126.382(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.7325e-01
1.S48 C = 173.923(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.8531e-01
1.S48 CA = 56.739(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.3857e-01
1.S48 CB = 66.904(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5967e-02
1.S48 H = 8.397(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.4281e-01
1.S48 N = 113.325(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.0120e-01
1.S49 C = 172.530(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.2432e-01
1.S49 CA = 57.409(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2652e-01
1.S49 CB = 65.302(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.1017e-01
1.S49 H = 9.134(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.4777e-01
1.S49 N = 114.664(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.4617e-01
1.Q50 C = 175.591(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.1234e-01
1.Q50 CA = 55.746(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.0020e-01
1.Q50 CB = 28.113(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.5401e-01
1.Q50 H = 8.832(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.9960e-01
1.Q50 N = 125.426(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.2410e-01
1.L51 C = 176.579(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3556e-01
1.L51 CA = 55.247(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6099e-01
1.L51 CB = 41.941(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4439e-01
1.L51 CD1 = 26.174(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.6047e-01
1.L51 CD2 = 22.304(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.0439e-01
1.L51 H = 8.773(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.0350e-01
1.L51 HD11 = 0.754(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01
1.L51 HD12 = 0.754(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01
1.L51 HD13 = 0.754(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.8860e-01
1.L51 HD21 = 0.718(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01
1.L51 HD22 = 0.718(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01
1.L51 HD23 = 0.718(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.6699e-01
1.L51 N = 128.962(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8603e-02
1.A52 C = 176.417(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.3452e-01
1.A52 CA = 50.471(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.7766e-01
1.A52 CB = 20.370(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.5738e-01
1.A52 H = 8.067(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2457e-01
1.A52 HB1 = 1.344(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01
1.A52 HB2 = 1.344(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01
1.A52 HB3 = 1.344(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01
1.A52 N = 120.947(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.1898e-01
1.D53 C = 175.882(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.6723e-01
1.D53 CA = 57.247(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.0781e-01
1.D53 CB = 39.321(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.3588e-01
1.D53 H = 8.330(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.7249e-01
1.D53 N = 120.003(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.6689e-01
1.D54 C = 174.295(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.2903e-01
1.D54 CA = 53.999(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.3356e-01
1.D54 CB = 39.539(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.0780e-01
1.D54 H = 8.272(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.4776e-01
1.D54 N = 115.748(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.0410e-01
1.V55 C = 174.522(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.6334e-01
1.V55 CA = 61.742(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.9368e-01
1.V55 CB = 33.426(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.9740e-01
1.V55 CG1 = 22.446(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.8209e-01
1.V55 CG2 = 20.909(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.2198e-01
1.V55 H = 7.164(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.2841e-02
1.V55 HG11 = 0.757(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7889e-01
1.V55 HG12 = 0.757(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7889e-01
1.V55 HG13 = 0.757(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.7889e-01
1.V55 HG21 = 0.847(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6670e-01
1.V55 HG22 = 0.847(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6670e-01
1.V55 HG23 = 0.847(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6670e-01
1.V55 N = 118.775(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.0242e-01
1.Y56 C = 174.975(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.3088e-01
1.Y56 CA = 56.497(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.1531e-01
1.Y56 CB = 41.504(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.1196e-01
1.Y56 CD1 = 131.918(D), Expected = 132.77, Std = 1.1700, ChiSquare = 4.6649e-01
1.Y56 CE1 = 117.545(D), Expected = 117.93, Std = 1.1900, ChiSquare = 7.4629e-01
1.Y56 CE2 = 117.545(D), Expected = 117.90, Std = 1.1800, ChiSquare = 7.6353e-01
1.Y56 H = 9.182(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.3767e-01
1.Y56 HD1 = 7.036(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.2384e-01
1.Y56 HE1 = 6.916(D), Expected = 6.70, Std = 0.2300, ChiSquare = 3.4766e-01
1.Y56 N = 126.262(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.7158e-01
1.E57 C = 176.270(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5832e-01
1.E57 CA = 53.996(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.1174e-01
1.E57 CB = 31.388(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2304e-01
1.E57 H = 9.275(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.0922e-01
1.E57 N = 123.036(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.9658e-01
1.V58 C = 173.712(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.1528e-01
1.V58 CA = 60.985(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.9873e-01
1.V58 CB = 33.499(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.6748e-01
1.V58 CG1 = 20.514(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.7298e-01
1.V58 CG2 = 21.936(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.6477e-01
1.V58 H = 9.062(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.4922e-01
1.V58 HG11 = 0.806(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01
1.V58 HG12 = 0.806(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01
1.V58 HG13 = 0.806(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2645e-01
1.V58 HG21 = 1.002(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7065e-01
1.V58 HG22 = 1.002(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7065e-01
1.V58 HG23 = 1.002(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.7065e-01
1.V58 N = 128.561(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.0214e-01
1.V59 C = 174.538(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.6903e-01
1.V59 CA = 59.772(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.4193e-01
1.V59 CB = 33.513(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.6180e-01
1.V59 CG1 = 21.289(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.8251e-01
1.V59 CG2 = 21.526(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.6461e-01
1.V59 H = 8.911(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.5400e-01
1.V59 HG11 = 0.833(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01
1.V59 HG12 = 0.833(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01
1.V59 HG13 = 0.833(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01
1.V59 HG21 = 0.750(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01
1.V59 HG22 = 0.750(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01
1.V59 HG23 = 0.750(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.5827e-01
1.V59 N = 124.198(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.0059e-01
1.L60 C = 173.340(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5266e-02
1.L60 CA = 52.743(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7679e-01
1.L60 CB = 44.634(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1640e-01
1.L60 CD1 = 23.784(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.5608e-01
1.L60 CD2 = 27.492(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.2898e-02
1.L60 H = 9.166(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.4987e-01
1.L60 HD11 = 1.103(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.0741e-01
1.L60 HD12 = 1.103(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.0741e-01
1.L60 HD13 = 1.103(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.0741e-01
1.L60 HD21 = 1.051(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6834e-01
1.L60 HD22 = 1.051(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6834e-01
1.L60 HD23 = 1.051(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.6834e-01
1.L60 N = 129.781(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2252e-02
1.R61 C = 175.105(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.2032e-01
1.R61 CA = 53.997(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.2997e-01
1.R61 CB = 30.806(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5381e-01
1.R61 H = 9.361(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.6106e-02
1.R61 N = 131.280(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.4019e-03
1.V62 C = 174.246(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.6958e-01
1.V62 CA = 60.734(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.3922e-01
1.V62 CB = 33.426(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.9740e-01
1.V62 CG1 = 20.791(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.0727e-01
1.V62 CG2 = 22.091(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.9425e-01
1.V62 H = 8.851(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.0242e-01
1.V62 HG11 = 1.016(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.7437e-01
1.V62 HG12 = 1.016(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.7437e-01
1.V62 HG13 = 1.016(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.7437e-01
1.V62 HG21 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01
1.V62 HG22 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01
1.V62 HG23 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01
1.V62 N = 126.163(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.6856e-01
1.T63 C = 173.777(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.6463e-01
1.T63 CA = 61.734(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5116e-01
1.T63 CB = 69.596(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3448e-01
1.T63 CG2 = 21.561(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.9209e-01
1.T63 H = 9.030(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.0259e-01
1.T63 HG21 = 1.306(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7046e-01
1.T63 HG22 = 1.306(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7046e-01
1.T63 HG23 = 1.306(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.7046e-01
1.T63 N = 124.158(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.5830e-02
1.V64 C = 174.505(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.5731e-01
1.V64 CA = 59.993(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.8262e-01
1.V64 CB = 34.081(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.5040e-01
1.V64 CG1 = 21.814(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.1170e-01
1.V64 CG2 = 22.273(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.1611e-01
1.V64 H = 9.600(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0557e-02
1.V64 HG11 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01
1.V64 HG12 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01
1.V64 HG13 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01
1.V64 HG21 = 1.055(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6245e-01
1.V64 HG22 = 1.055(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6245e-01
1.V64 HG23 = 1.055(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6245e-01
1.V64 N = 127.065(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.9187e-01
1.T65 C = 172.886(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.4733e-01
1.T65 CA = 60.979(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.3183e-01
1.T65 CB = 69.596(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3448e-01
1.T65 CG2 = 20.964(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.9755e-01
1.T65 H = 8.585(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.7790e-01
1.T65 HG21 = 1.091(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01
1.T65 HG22 = 1.091(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01
1.T65 HG23 = 1.091(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3129e-01
1.T65 N = 122.101(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.5957e-01
1.A66 C = 175.931(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.9572e-01
1.A66 CA = 48.993(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6220e-02
1.A66 CB = 19.631(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3435e-01
1.A66 H = 8.334(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2328e-01
1.A66 HB1 = 0.180(S), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7953e-06
1.A66 HB2 = 0.180(S), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7953e-06
1.A66 HB3 = 0.180(S), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7953e-06
1.A66 N = 128.761(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1819e-01
1.S67 C = 172.190(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.5772e-01
1.S67 CA = 57.236(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.7343e-01
1.S67 CB = 64.793(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.0226e-01
1.S67 H = 8.777(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.9958e-01
1.S67 N = 119.611(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.4399e-01
1.L68 C = 176.643(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.6088e-01
1.L68 CA = 52.243(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.1286e-01
1.L68 CB = 40.995(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8426e-01
1.L68 CD1 = 22.636(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.8996e-01
1.L68 CD2 = 26.001(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.5111e-01
1.L68 H = 8.597(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7234e-01
1.L68 HD11 = 0.479(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3312e-01
1.L68 HD12 = 0.479(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3312e-01
1.L68 HD13 = 0.479(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.3312e-01
1.L68 HD21 = 0.971(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0595e-01
1.L68 HD22 = 0.971(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0595e-01
1.L68 HD23 = 0.971(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.0595e-01
1.L68 N = 124.616(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7977e-01
1.G69 C = 175.007(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.4532e-01
1.G69 CA = 46.498(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.9160e-01
1.G69 H = 8.653(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.1924e-01
1.G69 N = 116.100(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6613e-02
1.E70 C = 175.939(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.3305e-01
1.E70 CA = 56.225(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0033e-01
1.E70 CB = 28.360(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3741e-01
1.E70 H = 8.821(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0529e-01
1.E70 N = 125.299(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.8346e-01
1.E71 C = 175.688(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.4441e-01
1.E71 CA = 54.478(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7389e-01
1.E71 CB = 31.024(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.5550e-01
1.E71 H = 7.585(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.0669e-01
1.E71 N = 120.136(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7804e-01
1.T72 C = 174.149(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.2419e-01
1.T72 CA = 63.993(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.9362e-01
1.T72 CB = 68.068(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.0790e-01
1.T72 CG2 = 21.929(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.3277e-01
1.T72 H = 8.637(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.2196e-01
1.T72 HG21 = 0.907(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.1104e-01
1.T72 HG22 = 0.907(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.1104e-01
1.T72 HG23 = 0.907(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.1104e-01
1.T72 N = 122.499(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.3614e-01
1.A73 C = 176.472(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.5164e-01
1.A73 CA = 52.995(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4162e-01
1.A73 CB = 18.923(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6208e-01
1.A73 H = 9.516(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.8283e-02
1.A73 HB1 = 1.225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A73 HB2 = 1.225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A73 HB3 = 1.225(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.3068e-01
1.A73 N = 132.896(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.3237e-03
1.F74 C = 171.818(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.0288e-02
1.F74 CA = 56.243(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.7474e-01
1.F74 CB = 39.903(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.6680e-01
1.F74 CD1 = 132.110(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.5332e-01
1.F74 CE1 = 131.283(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.5938e-01
1.F74 H = 7.232(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.1719e-01
1.F74 HD1 = 7.342(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.6299e-01
1.F74 HE1 = 7.283(D), Expected = 7.08, Std = 0.3100, ChiSquare = 5.1257e-01
1.F74 N = 108.604(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.5973e-03
1.L75 C = 175.891(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.7886e-01
1.L75 CA = 53.770(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.8510e-01
1.L75 CB = 44.197(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.1551e-01
1.L75 CD1 = 25.172(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7620e-01
1.L75 H = 8.369(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.3067e-01
1.L75 HD11 = 0.822(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9707e-01
1.L75 HD12 = 0.822(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9707e-01
1.L75 HD13 = 0.822(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.9707e-01
1.L75 N = 121.098(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4509e-01
1.C76 C = 171.818(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.3027e-01
1.C76 CA = 56.496(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.8800e-01
1.C76 CB = 29.714(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.4416e-01
1.C76 H = 9.481(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.0345e-01
1.C76 N = 123.441(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.8084e-01
1.E77 C = 174.280(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.8411e-01
1.E77 CA = 54.684(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.0722e-01
1.E77 CB = 32.910(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1787e-02
1.E77 H = 9.516(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.4413e-02
1.E77 N = 128.770(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.9934e-02
1.V78 C = 173.939(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7630e-01
1.V78 CA = 59.243(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.5624e-01
1.V78 CB = 33.499(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.6748e-01
1.V78 CG1 = 20.643(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.3342e-01
1.V78 CG2 = 22.591(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.9355e-01
1.V78 H = 8.884(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.7531e-01
1.V78 HG11 = 1.109(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.8324e-01
1.V78 HG12 = 1.109(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.8324e-01
1.V78 HG13 = 1.109(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.8324e-01
1.V78 HG21 = 1.127(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4286e-01
1.V78 HG22 = 1.127(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4286e-01
1.V78 HG23 = 1.127(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.4286e-01
1.V78 N = 123.731(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.6820e-01
1.Q79 C = 173.939(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.2402e-01
1.Q79 CA = 54.781(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.0317e-01
1.Q79 CB = 28.550(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.2510e-01
1.Q79 H = 8.762(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.5828e-01
1.Q79 N = 124.576(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.9303e-01
1.Q80 C = 173.210(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.1189e-01
1.Q80 CA = 53.738(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.8571e-01
1.Q80 CB = 29.205(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.9342e-01
1.Q80 H = 9.435(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.9463e-02
1.Q80 N = 128.844(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.2874e-02
1.G81 C = 172.061(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.3593e-01
1.G81 CA = 42.994(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8712e-02
1.G81 H = 9.332(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.2319e-01
1.G81 N = 116.406(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1759e-02
1.G82 C = 171.764(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.6262e-01
1.G82 CA = 45.026(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.0894e-01
1.G82 H = 8.394(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2157e-01
1.G82 N = 105.876(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.2691e-01
1.I83 C = 177.999(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.6302e-01
1.I83 CA = 59.239(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.7632e-01
1.I83 CB = 38.811(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.2860e-01
1.I83 CD1 = 13.139(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.6167e-01
1.I83 H = 8.194(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.9936e-01
1.I83 HD11 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01
1.I83 HD12 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01
1.I83 HD13 = 0.736(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4688e-01
1.I83 N = 121.028(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.1960e-01
1.F84 C = 175.007(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.3559e-01
1.F84 CA = 55.000(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.3074e-01
1.F84 CB = 41.431(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.9053e-01
1.F84 CD1 = 132.140(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.3509e-01
1.F84 CE1 = 130.699(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.9325e-01
1.F84 H = 9.314(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.8517e-01
1.F84 HD1 = 6.957(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.3969e-01
1.F84 HE1 = 7.201(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.9630e-01
1.F84 N = 125.360(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.4014e-01
1.S85 C = 174.149(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.8421e-01
1.S85 CA = 56.669(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.2177e-01
1.S85 CB = 62.755(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.8014e-01
1.S85 H = 8.969(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.4289e-01
1.S85 N = 120.826(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.9654e-01
1.I86 C = 174.037(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4503e-01
1.I86 CA = 60.475(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.7192e-01
1.I86 CB = 40.922(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.5652e-01
1.I86 CD1 = 14.457(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.3857e-01
1.I86 H = 8.425(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.3114e-01
1.I86 HD11 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01
1.I86 HD12 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01
1.I86 HD13 = 0.594(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6681e-01
1.I86 N = 125.857(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.0426e-01
1.A87 C = 177.065(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.5132e-01
1.A87 CA = 50.756(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2857e-01
1.A87 CB = 22.377(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5784e-02
1.A87 H = 8.643(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.6031e-01
1.A87 HB1 = 1.426(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7005e-01
1.A87 HB2 = 1.426(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7005e-01
1.A87 HB3 = 1.426(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7005e-01
1.A87 N = 127.905(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.8663e-01
1.G88 C = 173.696(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2626e-01
1.G88 CA = 45.490(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1679e-01
1.G88 H = 8.632(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4221e-01
1.G88 N = 107.644(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.0062e-01
1.I89 C = 174.538(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.9440e-01
1.I89 CA = 58.758(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.8725e-01
1.I89 CB = 39.830(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.5247e-01
1.I89 CD1 = 13.085(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.3633e-01
1.I89 H = 7.213(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.1662e-01
1.I89 HD11 = 0.670(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7249e-01
1.I89 HD12 = 0.670(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7249e-01
1.I89 HD13 = 0.670(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.7249e-01
1.I89 N = 114.802(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.1980e-01
1.E90 C = 177.211(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.6118e-01
1.E90 CA = 54.994(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6574e-01
1.E90 CB = 31.388(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2304e-01
1.E90 H = 8.521(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.4614e-01
1.E90 N = 122.432(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1263e-01
1.G91 C = 176.870(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.1055e-01
1.G91 CA = 46.738(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.0029e-01
1.G91 H = 8.632(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.4221e-01
1.G91 N = 109.129(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.8882e-01
1.T92 C = 176.622(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.3683e-01
1.T92 CA = 64.969(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.8851e-01
1.T92 CB = 68.468(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.3879e-01
1.T92 CG2 = 22.215(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.4911e-01
1.T92 HG21 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01
1.T92 HG22 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01
1.T92 HG23 = 1.396(D), Expected = 1.14, Std = 0.2300, ChiSquare = 2.6569e-01
1.Q93 C = 178.586(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4314e-01
1.Q93 CA = 57.993(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.0608e-01
1.Q93 CB = 27.604(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.8352e-01
1.Q93 H = 8.070(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.9931e-01
1.Q93 N = 121.709(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.1336e-01
1.M94 C = 176.983(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.0082e-01
1.M94 CA = 56.743(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.7652e-01
1.M94 CB = 30.198(D), Expected = 32.99, Std = 2.2400, ChiSquare = 2.1261e-01
1.M94 CE = 17.637(D), Expected = 17.07, Std = 1.5800, ChiSquare = 7.1970e-01
1.M94 H = 7.092(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.1575e-02
1.M94 HE1 = 1.710(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9557e-01
1.M94 HE2 = 1.710(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9557e-01
1.M94 HE3 = 1.710(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.9557e-01
1.M94 N = 121.740(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.4395e-01
1.A95 C = 180.545(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.8787e-01
1.A95 CA = 54.970(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.5536e-01
1.A95 CB = 17.480(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.0312e-01
1.A95 H = 7.908(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2649e-01
1.A95 HB1 = 1.639(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6634e-01
1.A95 HB2 = 1.639(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6634e-01
1.A95 HB3 = 1.639(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.6634e-01
1.A95 N = 122.253(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.8256e-01
1.H96 C = 177.453(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.6345e-01
1.H96 CA = 59.258(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.3591e-01
1.H96 CB = 29.714(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.9941e-01
1.H96 CD2 = 119.253(D), Expected = 120.49, Std = 3.4200, ChiSquare = 7.1758e-01
1.H96 CE1 = 139.384(D), Expected = 137.71, Std = 2.1200, ChiSquare = 4.2975e-01
1.H96 H = 7.965(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.8591e-01
1.H96 HD2 = 7.029(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.4623e-01
1.H96 HE1 = 7.763(D), Expected = 7.95, Std = 0.4800, ChiSquare = 6.9684e-01
1.H96 N = 119.273(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.1697e-01
1.C97 C = 176.044(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.9715e-01
1.C97 CA = 61.722(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.0413e-01
1.C97 CB = 26.003(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.8042e-01
1.C97 H = 7.957(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.1811e-01
1.C97 N = 124.251(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.7912e-01
1.L98 C = 172.886(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.8198e-02
1.L98 CA = 57.248(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.4468e-01
1.L98 CB = 41.286(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.8597e-01
1.L98 CD1 = 21.630(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.1968e-02
1.L98 CD2 = 25.042(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.5954e-01
1.L98 H = 8.068(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0318e-01
1.L98 HD11 = 0.274(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9131e-02
1.L98 HD12 = 0.274(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9131e-02
1.L98 HD13 = 0.274(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.9131e-02
1.L98 HD21 = 0.515(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5846e-01
1.L98 HD22 = 0.515(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5846e-01
1.L98 HD23 = 0.515(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.5846e-01
1.L98 N = 117.521(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.6590e-01
1.G99 C = 172.886(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.0069e-01
1.G99 CA = 44.752(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.5540e-01
1.G99 H = 7.762(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.8220e-01
1.G99 N = 102.530(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.5043e-02
1.A100 C = 176.044(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.2589e-01
1.A100 CA = 52.991(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4001e-01
1.A100 CB = 20.200(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.1552e-01
1.A100 H = 7.535(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.6772e-01
1.A100 HB1 = 0.798(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.3747e-02
1.A100 HB2 = 0.798(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.3747e-02
1.A100 HB3 = 0.798(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.3747e-02
1.A100 N = 120.517(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.4345e-01
1.Y101 C = 180.157(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.6828e-02
1.Y101 CA = 61.534(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.7504e-01
1.Y101 CD1 = 131.579(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.0870e-01
1.Y101 CE1 = 116.427(D), Expected = 117.93, Std = 1.1900, ChiSquare = 2.0658e-01
1.Y101 H = 7.203(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.2598e-01
1.Y101 HD1 = 7.245(D), Expected = 6.93, Std = 0.3000, ChiSquare = 2.9372e-01
1.Y101 HE1 = 6.426(D), Expected = 6.70, Std = 0.2300, ChiSquare = 2.3353e-01
1.Y101 N = 122.129(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.0165e-01
1.C102 C = 175.364(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.4148e-01
1.C102 CA = 64.993(D), Expected = 58.30, Std = 3.3300, ChiSquare = 4.4441e-02
1.C102 CB = 25.275(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.2995e-01
1.C102 H = 8.639(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.1016e-01
1.C102 N = 114.905(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.5650e-01
1.I105 C = 177.825(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0365e-01
1.I105 CA = 62.773(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.6432e-01
1.I105 CB = 36.628(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.2164e-01
1.I105 CD1 = 13.717(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.6355e-01
1.I105 H = 7.291(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.4583e-01
1.I105 HD11 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01
1.I105 HD12 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01
1.I105 HD13 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01
1.I105 N = 119.950(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2424e-01
1.L106 CD1 = 22.581(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.7853e-01
1.L106 CD2 = 25.525(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.8559e-01
1.L106 HD11 = 0.708(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8076e-01
1.L106 HD12 = 0.708(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8076e-01
1.L106 HD13 = 0.708(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.8076e-01
1.L106 HD21 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01
1.L106 HD22 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01
1.L106 HD23 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01
1.F107 CD1 = 131.967(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.4294e-01
1.F107 CE1 = 130.589(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.2584e-01
1.F107 HD1 = 7.173(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.1547e-01
1.F107 HE1 = 7.296(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.8594e-01
1.P108 C = 179.330(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.7523e-02
1.P108 CA = 66.012(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.7652e-02
1.Y109 C = 177.712(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.4531e-01
1.Y109 CA = 60.746(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.9730e-01
1.Y109 CB = 36.191(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.4745e-01
1.Y109 CD1 = 131.316(D), Expected = 132.77, Std = 1.1700, ChiSquare = 2.1397e-01
1.Y109 CE1 = 118.521(D), Expected = 117.93, Std = 1.1900, ChiSquare = 6.1944e-01
1.Y109 H = 7.153(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.0990e-01
1.Y109 HD1 = 7.351(D), Expected = 6.93, Std = 0.3000, ChiSquare = 1.6052e-01
1.Y109 HE1 = 5.983(D), Expected = 6.70, Std = 0.2300, ChiSquare = 1.8246e-03
1.Y109 N = 116.895(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.8809e-01
1.A110 C = 178.559(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.0060e-01
1.A110 CA = 54.727(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2283e-01
1.A110 CB = 17.568(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.3071e-01
1.A110 H = 7.565(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.8990e-01
1.A110 HB1 = 1.292(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2348e-01
1.A110 HB2 = 1.292(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2348e-01
1.A110 HB3 = 1.292(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.2348e-01
1.A110 N = 124.632(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.9207e-01
1.R111 C = 178.035(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.2343e-01
1.R111 CA = 59.479(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4091e-01
1.R111 CB = 28.186(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.6951e-01
1.R111 H = 8.557(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.0329e-01
1.R111 N = 116.117(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.0318e-01
1.E112 C = 176.335(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.8381e-01
1.E112 CA = 58.992(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.2371e-01
1.E112 CB = 28.113(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.7007e-01
1.E112 H = 6.702(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7921e-03
1.E112 N = 118.859(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.0278e-01
1.C113 C = 176.798(D), Expected = 174.95, Std = 2.0700, ChiSquare = 3.7199e-01
1.C113 CA = 62.294(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.3037e-01
1.C113 CB = 26.003(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.8042e-01
1.C113 H = 7.233(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.4192e-02
1.C113 N = 120.275(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.8195e-01
1.I114 C = 177.339(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.3803e-01
1.I114 CA = 64.732(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.4405e-01
1.I114 CB = 35.609(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.3477e-01
1.I114 CD1 = 12.614(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.2511e-01
1.I114 H = 7.890(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.6629e-01
1.I114 HD11 = 0.748(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01
1.I114 HD12 = 0.748(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01
1.I114 HD13 = 0.748(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1461e-01
1.I114 N = 119.107(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.8248e-01
1.T115 C = 177.069(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.5074e-01
1.T115 CA = 66.500(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8431e-02
1.T115 CB = 68.432(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.2585e-01
1.T115 H = 8.646(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.1257e-01
1.T115 N = 116.344(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4576e-01
1.S116 C = 176.258(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.4093e-01
1.S116 CA = 60.487(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.9331e-01
1.S116 CB = 62.537(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.9345e-01
1.S116 H = 8.356(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9751e-01
1.S116 N = 117.693(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.8811e-01
1.M117 CA = 58.006(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.9520e-01
1.M117 CB = 32.407(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.9466e-01
1.M117 CE = 18.652(D), Expected = 17.07, Std = 1.5800, ChiSquare = 3.1670e-01
1.M117 H = 7.902(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.5073e-01
1.M117 HE1 = 1.981(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4318e-01
1.M117 HE2 = 1.981(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4318e-01
1.M117 HE3 = 1.981(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4318e-01
1.M117 N = 120.866(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.2792e-01
1.V118 C = 178.548(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.2330e-01
1.V118 CA = 66.500(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6089e-01
1.V118 CB = 29.961(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.2188e-01
1.V118 CG1 = 23.341(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.7350e-01
1.V118 CG2 = 24.212(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.8450e-02
1.V118 H = 7.876(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.3663e-01
1.V118 HG11 = 0.613(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0393e-01
1.V118 HG12 = 0.613(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0393e-01
1.V118 HG13 = 0.613(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.0393e-01
1.V118 HG21 = 0.591(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01
1.V118 HG22 = 0.591(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01
1.V118 HG23 = 0.591(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01
1.V118 N = 119.020(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.4053e-01
1.S119 CA = 61.149(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.4062e-01
1.S119 CB = 62.431(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5497e-01
1.S119 H = 7.701(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.2642e-01
1.S119 N = 114.027(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.2214e-01
1.R120 C = 179.430(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.3683e-01
1.G121 C = 172.146(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.5913e-01
1.G121 CA = 45.505(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0791e-01
1.G121 H = 7.966(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.7548e-01
1.G121 N = 107.408(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.5889e-01
1.T122 C = 173.113(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.1748e-01
1.T122 CA = 62.245(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.9230e-01
1.T122 CB = 67.922(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.6734e-01
1.T122 CG2 = 21.115(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.9514e-01
1.T122 H = 7.862(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.4208e-01
1.T122 HG21 = 1.143(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8959e-01
1.T122 HG22 = 1.143(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8959e-01
1.T122 HG23 = 1.143(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8959e-01
1.T122 N = 112.286(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.0939e-01
1.F123 C = 172.174(D), Expected = 175.42, Std = 1.9900, ChiSquare = 1.0286e-01
1.F123 CA = 57.424(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.9853e-01
1.F123 CB = 37.720(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.7742e-01
1.F123 CD1 = 133.735(D), Expected = 131.58, Std = 1.1800, ChiSquare = 6.7810e-02
1.F123 CE1 = 130.680(D), Expected = 130.71, Std = 1.3000, ChiSquare = 9.8159e-01
1.F123 H = 7.114(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.3531e-02
1.F123 HD1 = 6.530(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.7326e-02
1.F123 HE1 = 7.455(D), Expected = 7.08, Std = 0.3100, ChiSquare = 2.2640e-01
1.F123 N = 119.139(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.5380e-01
1.P124 C = 174.506(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.3725e-01
1.P124 CA = 62.254(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.7901e-01
1.P124 CB = 30.988(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.6508e-01
1.Q125 C = 175.574(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.0585e-01
1.Q125 CA = 57.253(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.4961e-01
1.Q125 CB = 28.695(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.8564e-01
1.Q125 H = 7.566(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.6766e-01
1.Q125 N = 118.403(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.7957e-01
1.L126 C = 174.749(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.5771e-01
1.L126 CA = 53.251(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6605e-01
1.L126 CB = 42.537(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.0389e-01
1.L126 CD1 = 23.665(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.0700e-01
1.L126 CD2 = 26.448(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.5837e-01
1.L126 H = 7.601(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.3320e-01
1.L126 HD11 = 1.055(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7603e-01
1.L126 HD12 = 1.055(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7603e-01
1.L126 HD13 = 1.055(D), Expected = 0.75, Std = 0.2800, ChiSquare = 2.7603e-01
1.L126 HD21 = 0.991(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01
1.L126 HD22 = 0.991(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01
1.L126 HD23 = 0.991(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.6812e-01
1.L126 N = 127.803(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.2755e-01
1.N127 C = 174.230(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.6124e-01
1.N127 CA = 50.506(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.0656e-01
1.N127 CB = 39.321(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.0887e-01
1.N127 H = 8.939(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.4171e-01
1.N127 N = 126.780(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.1428e-02
1.L128 C = 176.239(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0447e-01
1.L128 CA = 55.061(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.9298e-01
1.L128 CB = 41.723(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5486e-01
1.L128 CD1 = 22.240(D), Expected = 24.72, Std = 1.5900, ChiSquare = 1.1882e-01
1.L128 CD2 = 26.679(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.2199e-01
1.L128 H = 8.235(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9386e-01
1.L128 HD11 = 0.946(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8393e-01
1.L128 HD12 = 0.946(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8393e-01
1.L128 HD13 = 0.946(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.8393e-01
1.L128 HD21 = 0.845(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01
1.L128 HD22 = 0.845(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01
1.L128 HD23 = 0.845(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9170e-01
1.L128 N = 121.930(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.8568e-01
1.A129 C = 174.790(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6606e-01
1.A129 CA = 50.492(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.8110e-01
1.A129 CB = 17.351(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.6464e-01
1.A129 H = 8.453(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7327e-01
1.A129 HB1 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01
1.A129 HB2 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01
1.A129 HB3 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01
1.A129 N = 129.811(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.3022e-02
1.P130 C = 175.108(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.7685e-01
1.P130 CA = 63.464(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.2975e-01
1.V131 C = 174.344(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.0185e-01
1.V131 CA = 60.188(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.2088e-01
1.V131 CB = 38.811(S), Expected = 32.73, Std = 1.7900, ChiSquare = 6.8078e-04
1.V131 CG1 = 19.616(D), Expected = 21.49, Std = 1.3600, ChiSquare = 1.6822e-01
1.V131 CG2 = 21.065(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.0052e-01
1.V131 H = 6.799(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.6056e-02
1.V131 HG11 = -0.295(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.5121e-05
1.V131 HG12 = -0.295(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.5121e-05
1.V131 HG13 = -0.295(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.5121e-05
1.V131 HG21 = 0.252(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0331e-02
1.V131 HG22 = 0.252(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0331e-02
1.V131 HG23 = 0.252(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.0331e-02
1.V131 N = 122.601(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.4760e-01
1.N132 C = 175.973(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.9451e-01
1.N132 CA = 54.942(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.5582e-01
1.F133 C = 177.938(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.0575e-01
1.F133 CA = 62.301(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.0050e-01
1.F133 CB = 38.520(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.8184e-01
1.F133 CD1 = 134.263(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.2982e-02
1.F133 CE1 = 130.083(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.2959e-01
1.F133 H = 8.800(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.4113e-01
1.F133 HD1 = 7.096(D), Expected = 7.06, Std = 0.3100, ChiSquare = 9.0755e-01
1.F133 HE1 = 7.229(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.3077e-01
1.F133 N = 124.344(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.5155e-01
1.D134 C = 178.149(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.1759e-01
1.D134 CA = 57.846(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.2002e-01
1.D134 CB = 39.322(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.3619e-01
1.D134 H = 8.153(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.8663e-01
1.D134 N = 122.028(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.2110e-01
1.A135 C = 180.254(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.3789e-01
1.A135 CA = 53.759(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5456e-01
1.A135 CB = 18.035(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.9418e-01
1.A135 H = 7.297(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.3232e-01
1.A135 HB1 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01
1.A135 HB2 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01
1.A135 HB3 = 1.403(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01
1.A135 N = 122.446(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2473e-01
1.L136 C = 179.250(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.5370e-01
1.L136 CA = 57.279(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.3605e-01
1.L136 CB = 40.995(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8426e-01
1.L136 CD1 = 23.508(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4590e-01
1.L136 CD2 = 24.809(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.5526e-01
1.L136 H = 7.324(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.6336e-01
1.L136 HD11 = 0.805(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4427e-01
1.L136 HD12 = 0.805(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4427e-01
1.L136 HD13 = 0.805(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.4427e-01
1.L136 HD21 = 0.638(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5106e-01
1.L136 HD22 = 0.638(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5106e-01
1.L136 HD23 = 0.638(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5106e-01
1.L136 N = 118.722(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2104e-01
1.F137 C = 176.840(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.7549e-01
1.F137 CA = 60.232(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.0239e-01
1.F137 CB = 38.739(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.4946e-01
1.F137 CD1 = 131.214(D), Expected = 131.58, Std = 1.1800, ChiSquare = 7.5643e-01
1.F137 CE1 = 130.490(D), Expected = 130.71, Std = 1.3000, ChiSquare = 8.6562e-01
1.F137 H = 8.138(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.5783e-01
1.F137 HD1 = 7.000(D), Expected = 7.06, Std = 0.3100, ChiSquare = 8.4653e-01
1.F137 HE1 = 7.101(D), Expected = 7.08, Std = 0.3100, ChiSquare = 9.4599e-01
1.F137 N = 120.795(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.3422e-01
1.M138 C = 178.262(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.1917e-01
1.M138 CA = 57.245(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.1077e-01
1.M138 CB = 30.806(D), Expected = 32.99, Std = 2.2400, ChiSquare = 3.2956e-01
1.M138 CE = 16.805(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.6680e-01
1.M138 H = 7.950(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.0539e-01
1.M138 HE1 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01
1.M138 HE2 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01
1.M138 HE3 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01
1.M138 N = 118.181(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.9283e-01
1.N139 C = 176.756(D), Expected = 175.27, Std = 1.7900, ChiSquare = 4.0644e-01
1.N139 CA = 55.232(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.6812e-01
1.N139 CB = 37.720(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.6599e-01
1.N139 H = 7.875(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.6046e-01
1.N139 N = 118.324(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.8047e-01
1.Y140 C = 177.339(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.2987e-01
1.Y140 CA = 59.722(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.2591e-01
1.Y140 CB = 36.701(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.2532e-01
1.Y140 CD1 = 133.249(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.8224e-01
1.Y140 CE1 = 118.224(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.0486e-01
1.Y140 H = 7.736(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.2371e-01
1.Y140 HD1 = 7.028(D), Expected = 6.93, Std = 0.3000, ChiSquare = 7.4392e-01
1.Y140 HE1 = 6.844(D), Expected = 6.70, Std = 0.2300, ChiSquare = 5.3126e-01
1.Y140 N = 121.729(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.7346e-01
1.L141 C = 179.201(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6414e-01
1.L141 CA = 56.294(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.5167e-01
1.L141 CB = 40.849(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.3708e-01
1.L141 CD1 = 22.771(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.2028e-01
1.L141 CD2 = 25.241(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.8356e-01
1.L141 H = 7.829(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3729e-01
1.L141 HD11 = 0.728(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3737e-01
1.L141 HD12 = 0.728(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3737e-01
1.L141 HD13 = 0.728(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.3737e-01
1.L141 HD21 = 0.784(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01
1.L141 HD22 = 0.784(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01
1.L141 HD23 = 0.784(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.5228e-01
1.L141 N = 120.839(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9348e-01
1.Q142 C = 177.258(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.2686e-01
1.Q142 CA = 56.827(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.0441e-01
1.Q142 CB = 27.604(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.8352e-01
1.Q142 H = 7.776(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.5173e-01
1.Q142 N = 118.815(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.6524e-01
1.Q143 C = 176.983(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.3000e-01
1.Q143 CA = 56.483(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.6757e-01
1.Q143 CB = 27.639(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.9410e-01
1.Q143 H = 7.799(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.7550e-01
1.Q143 N = 119.651(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.4707e-01
1.Q144 C = 176.157(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.3746e-01
1.Q144 CA = 55.744(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.9951e-01
1.Q144 CB = 28.113(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.5401e-01
1.Q144 H = 7.835(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.1405e-01
1.Q144 N = 119.704(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.5879e-01
1.A145 C = 178.262(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.0640e-01
1.A145 CA = 52.702(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.2493e-01
1.A145 CB = 18.927(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.6382e-01
1.A145 H = 7.829(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.3636e-01
1.A145 HB1 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01
1.A145 HB2 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01
1.A145 HB3 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01
1.A145 N = 124.024(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2253e-01
1.G146 C = 174.165(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.7531e-01
1.G146 CA = 44.750(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.5433e-01
1.G146 H = 7.974(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.8390e-01
1.G146 N = 107.895(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.4648e-01
1.E147 C = 177.096(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.0773e-01
1.E147 CA = 56.212(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.9601e-01
1.E147 CB = 29.205(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3977e-01
1.E147 H = 8.111(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.1050e-01
1.E147 N = 121.198(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7940e-01
1.G148 C = 174.408(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.7475e-01
1.G148 CA = 44.992(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8934e-01
1.G148 H = 8.369(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5216e-01
1.G148 N = 110.506(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2897e-01
1.T149 C = 174.570(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.8640e-01
1.T149 CA = 61.240(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.0515e-01
1.T149 CB = 69.160(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.2657e-01
1.T149 CG2 = 21.446(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.2535e-01
1.T149 H = 7.883(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.6475e-01
1.T149 HG21 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01
1.T149 HG22 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01
1.T149 HG23 = 1.171(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.9278e-01
1.T149 N = 113.739(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.2342e-01
1.E150 C = 176.288(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.6535e-01
1.E150 CA = 56.016(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.3268e-01
1.E150 CB = 29.205(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3977e-01
1.E150 H = 8.359(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.6080e-01
1.E150 N = 123.574(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.0401e-01
1.E151 C = 176.157(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.1463e-01
1.E151 CA = 55.994(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.2579e-01
1.E151 CB = 29.496(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6506e-01
1.E151 H = 8.231(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.6674e-01
1.E151 N = 122.426(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1384e-01
1.H152 CD2 = 120.005(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.8723e-01
1.H152 CE1 = 137.608(D), Expected = 137.71, Std = 2.1200, ChiSquare = 9.6163e-01
1.H152 HD2 = 7.109(D), Expected = 7.00, Std = 0.4300, ChiSquare = 7.9989e-01
1.H152 HE1 = 8.154(D), Expected = 7.95, Std = 0.4800, ChiSquare = 6.7084e-01
1.Q153 C = 175.430(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.5179e-01
1.Q153 CA = 55.243(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.3520e-01
1.Q153 CB = 29.125(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.7151e-01
1.D154 CA = 54.273(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.3725e-01
1.D154 CB = 40.673(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9833e-01
1.D154 H = 8.372(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1487e-01
1.D154 N = 122.845(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.6959e-01
1.A155 CB = 20.138(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.3763e-01
1.A155 H = 7.690(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.9533e-01
1.A155 HB1 = 1.296(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3547e-01
1.A155 HB2 = 1.296(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3547e-01
1.A155 HB3 = 1.296(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3547e-01
1.A155 N = 129.862(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.1007e-02
2.D1 C = 176.585(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.1581e-01
2.D1 CA = 54.679(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.9568e-01
2.D1 CB = 41.150(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.6763e-01
2.D1 H = 8.520(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.1730e-01
2.D1 N = 120.359(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.3991e-01
2.K2 C = 175.951(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.3047e-01
2.K2 CA = 56.733(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.2143e-01
2.K2 CB = 32.867(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6550e-01
2.K2 H = 8.300(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5454e-01
2.K2 N = 122.187(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.6296e-01
2.A3 C = 177.836(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.6405e-01
2.A3 CA = 52.966(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.2997e-01
2.A3 CB = 19.012(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9913e-01
2.A3 H = 8.328(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.3107e-01
2.A3 HB1 = 1.287(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0854e-01
2.A3 HB2 = 1.287(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0854e-01
2.A3 HB3 = 1.287(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.0854e-01
2.A3 N = 124.144(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.9626e-01
2.F4 C = 175.933(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.9657e-01
2.F4 CA = 58.197(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.6369e-01
2.F4 CB = 39.400(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.7772e-01
2.F4 H = 8.190(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.1335e-01
2.F4 N = 119.097(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.4618e-01
2.Q5 C = 175.454(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.6068e-01
2.Q5 CA = 56.071(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.1562e-01
2.Q5 CB = 29.523(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.5482e-01
2.Q5 H = 8.221(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.9865e-01
2.Q5 N = 121.813(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.9323e-01
2.D6 C = 178.009(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.5787e-01
2.D6 CA = 55.070(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.5151e-01
2.D6 CB = 41.381(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.5712e-01
2.D6 H = 8.378(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.0667e-01
2.D6 N = 121.719(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8182e-01
2.K7 C = 176.135(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.0065e-01
2.K7 CA = 56.225(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.4174e-01
2.K7 CB = 32.807(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9238e-01
2.K7 H = 8.211(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7208e-01
2.K7 N = 121.156(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.7757e-01
2.L8 C = 177.052(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.7502e-01
2.L8 CA = 55.100(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.0713e-01
2.L8 CB = 42.360(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.7878e-01
2.L8 CD1 = 23.817(D), Expected = 24.72, Std = 1.5900, ChiSquare = 5.7009e-01
2.L8 CD2 = 25.175(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.0812e-01
2.L8 H = 8.170(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2645e-01
2.L8 HD11 = 0.847(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2902e-01
2.L8 HD12 = 0.847(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2902e-01
2.L8 HD13 = 0.847(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2902e-01
2.L8 HD21 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01
2.L8 HD22 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01
2.L8 HD23 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01
2.L8 N = 122.003(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7075e-01
2.Y9 CA = 57.888(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2319e-01
2.Y9 CB = 38.876(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.3714e-01
2.Y9 H = 8.296(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.7377e-01
2.Y9 N = 124.486(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.4502e-01
2.P10 C = 176.408(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.2082e-01
2.P10 CA = 63.205(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.3446e-01
2.P10 CB = 31.841(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.9391e-01
2.F11 C = 175.857(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.2618e-01
2.F11 CA = 57.887(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.4014e-01
2.F11 CB = 39.502(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.1538e-01
2.F11 H = 8.124(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.4308e-01
2.F11 N = 120.078(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.2909e-01
2.T12 C = 174.028(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.7112e-01
2.T12 CA = 61.391(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.4891e-01
2.T12 CB = 69.998(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.6940e-01
2.T12 H = 7.955(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.4575e-01
2.T12 N = 115.357(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.8942e-01
2.W13 CA = 57.597(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.8052e-01
2.W13 CB = 29.681(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.6998e-01
2.W13 H = 8.282(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.9192e-01
2.W13 N = 123.218(D), Expected = 121.68, Std = 4.1800, ChiSquare = 7.1292e-01
2.D14 C = 176.459(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.7311e-01
2.D14 CA = 54.256(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.3071e-01
2.D14 CB = 41.042(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.2034e-01
2.A15 C = 177.870(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.5133e-01
2.A15 CA = 52.991(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4001e-01
2.A15 CB = 19.261(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.9091e-01
2.A15 H = 8.024(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6927e-01
2.A15 HB1 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01
2.A15 HB2 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01
2.A15 HB3 = 1.255(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.1482e-01
2.A15 N = 123.884(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.5343e-01
2.V16 C = 177.052(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.5104e-01
2.V16 CA = 62.869(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9458e-01
2.V16 CB = 32.542(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.1635e-01
2.V16 CG1 = 21.526(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.7888e-01
2.V16 CG2 = 21.151(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.4430e-01
2.V16 H = 8.076(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4942e-01
2.V16 HG11 = 0.864(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9596e-01
2.V16 HG12 = 0.864(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9596e-01
2.V16 HG13 = 0.864(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.9596e-01
2.V16 HG21 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01
2.V16 HG22 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01
2.V16 HG23 = 0.874(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9156e-01
2.V16 N = 118.837(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.1197e-01
2.R17 C = 174.825(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.3493e-01
2.R17 CA = 56.945(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.3961e-01
2.R17 CB = 30.132(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.5627e-01
2.R17 H = 8.690(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.6069e-01
2.R17 N = 124.339(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.3621e-01
2.Y18 C = 176.218(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.8103e-01
2.Y18 CA = 57.962(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.4664e-01
2.Y18 CB = 39.830(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.1335e-01
2.Y18 H = 8.000(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.6113e-01
2.Y18 N = 122.031(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.1902e-01
2.N19 C = 175.448(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2079e-01
2.N19 CA = 52.973(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.6296e-01
2.N19 CB = 38.795(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.5046e-01
2.N19 H = 8.411(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.1027e-01
2.N19 N = 121.620(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.0446e-01
2.G20 C = 173.770(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.5758e-01
2.G20 CA = 45.419(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5893e-01
2.G20 H = 7.943(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.5159e-01
2.K21 C = 176.177(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.1693e-01
2.K21 CA = 56.010(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.6918e-01
2.K21 CB = 33.471(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0203e-01
2.K21 H = 8.092(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.7026e-01
2.K21 N = 120.766(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3995e-01
2.L22 C = 177.508(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.9362e-01
2.L22 CA = 55.187(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.3891e-01
2.L22 CB = 42.200(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5334e-01
2.L22 CD1 = 24.983(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.6862e-01
2.L22 CD2 = 23.525(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.5746e-01
2.L22 H = 8.397(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.9724e-01
2.L22 HD11 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01
2.L22 HD12 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01
2.L22 HD13 = 0.863(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.8653e-01
2.L22 HD21 = 0.820(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5630e-01
2.L22 HD22 = 0.820(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5630e-01
2.L22 HD23 = 0.820(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.5630e-01
2.L22 N = 123.650(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.4625e-01
2.I23 C = 175.211(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.3928e-01
2.I23 CA = 60.917(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.9596e-01
2.I23 CB = 38.683(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.7907e-01
2.I23 H = 8.351(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.1684e-01
2.I23 N = 123.525(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2947e-01
2.A24 C = 175.501(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.9318e-01
2.A24 CA = 51.874(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.2257e-01
2.A24 CB = 19.527(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.7755e-01
2.A24 H = 8.340(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1550e-01
2.A24 HB1 = 1.387(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8684e-01
2.A24 HB2 = 1.387(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8684e-01
2.A24 HB3 = 1.387(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8684e-01
2.A24 N = 128.257(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.5559e-01
2.Y25 CA = 56.010(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.9832e-01
2.Y25 CB = 40.407(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.1479e-01
2.Y25 H = 8.067(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.2891e-01
2.Y25 N = 120.069(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.1449e-01
2.I27 C = 175.986(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.4353e-01
2.I27 CA = 61.181(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7282e-01
2.I27 CB = 39.018(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.4768e-01
2.I27 CD1 = 13.014(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.0328e-01
2.I27 HD11 = 0.756(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9327e-01
2.I27 HD12 = 0.756(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9327e-01
2.I27 HD13 = 0.756(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9327e-01
2.A28 C = 177.685(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.7940e-01
2.A28 CA = 52.426(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1839e-01
2.A28 CB = 19.138(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.4424e-01
2.A28 H = 8.471(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5151e-01
2.A28 HB1 = 1.368(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4481e-01
2.A28 HB2 = 1.368(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4481e-01
2.A28 HB3 = 1.368(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4481e-01
2.A28 N = 128.626(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.2744e-01
2.V29 C = 176.569(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.1745e-01
2.V29 CA = 62.758(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.2534e-01
2.V29 CB = 32.669(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7281e-01
2.V29 CG1 = 21.433(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.6657e-01
2.V29 CG2 = 21.106(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.2136e-01
2.V29 H = 8.271(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.7738e-01
2.V29 HG11 = 0.879(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5051e-01
2.V29 HG12 = 0.879(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5051e-01
2.V29 HG13 = 0.879(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.5051e-01
2.V29 HG21 = 0.868(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.0812e-01
2.V29 HG22 = 0.868(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.0812e-01
2.V29 HG23 = 0.868(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.0812e-01
2.V29 N = 120.373(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.6584e-01
2.E30 C = 176.421(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.1789e-01
2.E30 CA = 56.879(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.3288e-01
2.E30 CB = 30.024(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.9351e-01
2.E30 H = 8.627(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.1469e-01
2.E30 N = 124.490(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.7233e-01
2.A31 C = 178.026(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.9319e-01
2.A31 CA = 52.777(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5454e-01
2.A31 CB = 18.985(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.8910e-01
2.A31 H = 8.365(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.8332e-01
2.A31 HB1 = 1.264(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
2.A31 HB2 = 1.264(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
2.A31 HB3 = 1.264(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.4082e-01
2.A31 N = 125.142(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8912e-01
2.L32 C = 177.688(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.2444e-01
2.L32 CA = 55.608(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9550e-01
2.L32 CB = 41.873(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1619e-01
2.L32 CD1 = 24.690(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.8495e-01
2.L32 CD2 = 23.021(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.4498e-01
2.L32 H = 8.240(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8773e-01
2.L32 HD11 = 0.828(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8057e-01
2.L32 HD12 = 0.828(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8057e-01
2.L32 HD13 = 0.828(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8057e-01
2.L32 HD21 = 0.850(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7903e-01
2.L32 HD22 = 0.850(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7903e-01
2.L32 HD23 = 0.850(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7903e-01
2.L32 N = 121.133(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5212e-01
2.S33 C = 176.603(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.4895e-01
2.S33 CA = 58.623(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6263e-01
2.S33 CB = 63.681(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3592e-01
2.S33 H = 8.308(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6215e-01
2.S33 N = 116.191(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.7983e-01
2.L34 C = 177.110(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.5167e-01
2.L34 CA = 55.246(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6062e-01
2.L34 CB = 41.776(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.7638e-01
2.L34 CD1 = 25.117(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.0283e-01
2.L34 CD2 = 23.584(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.8399e-01
2.L34 H = 8.224(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9264e-01
2.L34 HD11 = 0.838(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5330e-01
2.L34 HD12 = 0.838(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5330e-01
2.L34 HD13 = 0.838(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.5330e-01
2.L34 HD21 = 0.836(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1473e-01
2.L34 HD22 = 0.836(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1473e-01
2.L34 HD23 = 0.836(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1473e-01
2.L34 N = 124.153(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5657e-01
2.I35 CA = 61.194(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7664e-01
2.I35 CB = 38.578(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.7946e-01
2.I35 CD1 = 13.171(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.7675e-01
2.I35 H = 8.011(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9241e-01
2.I35 HD11 = 0.779(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3282e-01
2.I35 HD12 = 0.779(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3282e-01
2.I35 HD13 = 0.779(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3282e-01
2.I35 N = 120.692(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5759e-01
2.N37 C = 175.353(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.6302e-01
2.N37 CA = 52.931(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.4599e-01
2.N37 CB = 38.903(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9970e-01
2.K38 C = 176.397(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.0330e-01
2.K38 CA = 57.271(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8399e-01
2.K38 CB = 32.675(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4849e-01
2.K38 H = 8.421(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.0024e-01
2.K38 N = 122.725(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5683e-01
2.D39 C = 176.025(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.3032e-01
2.D39 CA = 54.834(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4345e-01
2.D39 CB = 40.997(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.4243e-01
2.D39 H = 8.345(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5188e-01
2.D39 N = 120.022(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.7076e-01
2.L40 C = 177.017(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.8912e-01
2.L40 CA = 54.891(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.3216e-01
2.L40 CB = 42.207(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5631e-01
2.L40 CD1 = 24.780(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.6990e-01
2.L40 CD2 = 23.317(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.6634e-01
2.L40 H = 7.917(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3013e-01
2.L40 HD11 = 0.888(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2211e-01
2.L40 HD12 = 0.888(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2211e-01
2.L40 HD13 = 0.888(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.2211e-01
2.L40 HD21 = 0.864(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4403e-01
2.L40 HD22 = 0.864(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4403e-01
2.L40 HD23 = 0.864(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4403e-01
2.L40 N = 121.171(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5977e-01
2.L41 CA = 55.246(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6062e-01
2.L41 CB = 41.776(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.7638e-01
2.L41 CD1 = 24.866(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.2684e-01
2.L41 CD2 = 23.368(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.8829e-01
2.L41 H = 8.229(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9877e-01
2.L41 HD11 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01
2.L41 HD12 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01
2.L41 HD13 = 0.894(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.0705e-01
2.L41 HD21 = 0.865(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4156e-01
2.L41 HD22 = 0.865(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4156e-01
2.L41 HD23 = 0.865(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4156e-01
2.L41 N = 123.776(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.2323e-01
2.P42 C = 176.509(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.7319e-01
2.P42 CA = 62.987(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.2147e-01
2.P42 CB = 32.003(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.9683e-01