G1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> R 0.41 L 0.3 G 0.08 D 0.05 K 0.05 F 0.04 Y 0.03 I 0.01
C Shift Assignments>> CA :: 43.378(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> HA2 :: 3.695(D) HA3 :: 3.562(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
D2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> D 0.36 N 0.22 L 0.16 F 0.08 Y 0.07 K 0.06 R 0.01
C Shift Assignments>> CA :: 53.560(D) CB :: 40.595(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> HB2 :: 2.771(D) HB3 :: 2.547(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> P 0.99
C Shift Assignments>> C :: 176.795(D) CA :: 64.054(D) CB :: 32.063(D) CG :: 27.484(D) CD :: 50.824(D)
Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04)
H Shift Assignments>> HA :: 4.374 HB2 :: 2.305(D) HB3 :: 1.927(D) HG2 :: 2.004(D) HG3 :: 2.004(D) HD2 :: 3.893(D)
HD3 :: 3.743(D)
Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36)
HD3 :: 3.63(0.4)
D4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.3 L 0.22 K 0.14 N 0.1 F 0.09 Y 0.07 R 0.04
C Shift Assignments>> C :: 176.506(D) CA :: 54.305(D) CB :: 41.202(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> H :: 8.351(D) HA :: 4.616(D) HB2 :: 2.723(D) HB3 :: 2.548(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
N Shift Assignments>> N :: 118.950(D)
Ave N Shift Values>> N :: 120.73(4.2)
E5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.55 M 0.14 K 0.13 I 0.08 Q 0.07
HN Overlap>> K45
C Shift Assignments>> C :: 176.940(D) CA :: 56.870(D) CB :: 30.190(D) CG :: 36.222(D)
Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85)
H Shift Assignments>> H :: 8.252(D) HA :: 4.318(D) HB2 :: 2.127(D) HB3 :: 1.980(D) HG2 :: 2.289(D) HG3 :: 2.268(D)
Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21)
N Shift Assignments>> N :: 121.479(D)
Ave N Shift Values>> N :: 120.68(3.68)
S6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.256(D) CA :: 59.016(D) CB :: 63.810(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.454(D) HA :: 4.481(D) HB2 :: 3.932(D) HB3 :: 3.853(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 116.713(D)
Ave N Shift Values>> N :: 116.3(3.95)
T7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.999(D) CA :: 62.191(D) CB :: 69.594(D) CG2 :: 21.618(D)
Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39)
H Shift Assignments>> H :: 8.206(D) HA :: 4.410(D) HB :: 4.325(D) HG2 :: 1.225(D)
Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28)
HG22 :: 1.16(0.28) HG23 :: 1.16(0.28)
N Shift Assignments>> N :: 115.459(D)
Ave N Shift Values>> N :: 115.7(5.05)
S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.231(D) CA :: 58.891(D) CB :: 63.839(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.348(D) HA :: 4.437(D) HB2 :: 3.902(D) HB3 :: 3.902(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 117.984(D)
Ave N Shift Values>> N :: 116.3(3.95)
G9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.88 L 0.08 R 0.02
C Shift Assignments>> C :: 174.716(D) CA :: 45.685(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 8.478(D) HA2 :: 4.012(D) HA3 :: 4.012(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 111.026(D)
Ave N Shift Values>> N :: 109.91(4.29)
V10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.99
HN Overlap>> I82
C Shift Assignments>> C :: 176.711(D) CA :: 63.312(D) CB :: 32.677(D) CG1 :: 20.918(D) CG2 :: 21.212(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 8.118(D) HA :: 4.077(D) HB :: 2.113(D) HG1 :: 0.964(D) HG2 :: 0.953(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 119.913(D)
Ave N Shift Values>> N :: 121.02(4.96)
E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.58 I 0.19 K 0.1 M 0.08 Q 0.03
HN Overlap>> I50
C Shift Assignments>> C :: 177.075(D) CA :: 57.969(D) CB :: 29.946(D) CG :: 36.651(D)
Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85)
H Shift Assignments>> H :: 8.601(D) HA :: 4.174(D) HB2 :: 2.023(D) HB3 :: 2.023(D) HG2 :: 2.322(D) HG3 :: 2.254(D)
Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21)
N Shift Assignments>> N :: 123.154(D)
Ave N Shift Values>> N :: 120.68(3.68)
S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.690(D) CA :: 59.439(D) CB :: 63.467(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.381(D) HA :: 4.307(D) HB2 :: 3.924(D) HB3 :: 3.855(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 115.659(D)
Ave N Shift Values>> N :: 116.3(3.95)
A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.56 M 0.4 I 0.01
C Shift Assignments>> C :: 179.340(D) CA :: 54.181(D) CB :: 18.717(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 8.320(D) HA :: 4.231(D) HB :: 1.474(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 126.320(D)
Ave N Shift Values>> N :: 123.23(3.7)
V14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.99
C Shift Assignments>> C :: 177.472(D) CA :: 64.559(D) CB :: 32.429(D) CG1 :: 21.605(D) CG2 :: 21.288(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 7.982(D) HA :: 3.937(D) HB :: 2.078(D) HG1 :: 1.004(D) HG2 :: 0.931(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 117.763(D)
Ave N Shift Values>> N :: 121.02(4.96)
L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.85 R 0.08 A 0.03
C Shift Assignments>> C :: 176.978(D) CA :: 54.984(D) CB :: 41.720(D) CG :: 27.023(D) CD1 :: 25.446(D) CD2 :: 23.216(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 8.039(D) HA :: 4.404(D) HB2 :: 1.714(D) HB3 :: 1.608(D) HG :: 1.545(D) HD1 :: 0.733(D)
HD2 :: 0.544(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 120.198(D)
Ave N Shift Values>> N :: 121.98(4.07)
R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.72 G 0.15 K 0.1 L 0.01
C Shift Assignments>> C :: 178.009(D) CA :: 58.684(D) CB :: 29.953(D) CG :: 27.470(D) CD :: 43.488(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 7.795(D) HA :: 4.249(D) HB2 :: 1.922(D) HB3 :: 1.922(D) HG2 :: 1.836(D) HG3 :: 1.699(D)
HD2 :: 3.260(D) HD3 :: 3.260(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 121.039(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> G 0.81 L 0.11 R 0.05
C Shift Assignments>> C :: 173.327(D) CA :: 45.189(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> HA2 :: 3.938(D) HA3 :: 3.879(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
F18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> F 0.55 Y 0.43 G 0.01
C Shift Assignments>> C :: 173.802(D) CA :: 57.510(D) CB :: 42.048(D) CD1 :: 131.639(D) CD2 :: 131.639(D)
Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48)
CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68)
H Shift Assignments>> H :: 8.198(D) HA :: 4.949(D) HB2 :: 2.947(D) HB3 :: 2.679(D) HD1 :: 6.948(D) HD2 :: 6.948(D)
HE1 :: 7.215(D) HE2 :: 7.215(D) HZ :: 7.250(D)
Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86)
HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8)
N Shift Assignments>> N :: 119.135(D)
Ave N Shift Values>> N :: 120.69(4.18)
L19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.51 G 0.44 R 0.03
C Shift Assignments>> C :: 176.188(D) CA :: 53.512(D) CB :: 44.675(D) CG :: 27.296(D) CD1 :: 25.060(D) CD2 :: 24.677(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 9.155(D) HA :: 4.686(D) HB2 :: 1.538(D) HB3 :: 1.447(D) HG :: 1.433(D) HD1 :: 0.925(D)
HD2 :: 0.866(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 121.967(D)
Ave N Shift Values>> N :: 121.98(4.07)
I20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
C Shift Assignments>> C :: 176.755(D) CA :: 61.955(D) CB :: 37.134(D) CG1 :: 27.987(D) CG2 :: 17.467(D) CD1 :: 12.993(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.900(D) HA :: 4.328(D) HB :: 1.914(D) HG2 :: 0.872(D) HG12 :: 1.660(D) HG13 :: 1.023(D)
HD1 :: 0.822(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 124.104(D)
Ave N Shift Values>> N :: 121.6(4.72)
L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.73 R 0.17 A 0.04 G 0.04
C Shift Assignments>> C :: 177.554(D) CA :: 55.424(D) CB :: 42.581(D) CG :: 27.070(D) CD1 :: 25.804(D) CD2 :: 22.797(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 9.458(D) HA :: 4.369(D) HB2 :: 1.514(D) HB3 :: 1.377(D) HG :: 1.535(D) HD1 :: 0.732(D)
HD2 :: 0.773(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 129.126(D)
Ave N Shift Values>> N :: 121.98(4.07)
G22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.74 L 0.14 R 0.07 F 0.01
C Shift Assignments>> C :: 172.077(D) CA :: 44.984(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 7.411(D) HA2 :: 4.460(D) HA3 :: 3.905(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 105.222(D)
Ave N Shift Values>> N :: 109.91(4.29)
K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.6 R 0.32 M 0.05 G 0.01
C Shift Assignments>> C :: 174.056(D) CA :: 56.108(D) CB :: 32.454(D) CG :: 24.760(D) CD :: 29.008(D) CE :: 42.058(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.278(D) HA :: 4.404(D) HB2 :: 2.060(D) HB3 :: 1.858(D) HG2 :: 1.585(D) HG3 :: 1.585(D)
HD2 :: 1.725(D) HD3 :: 1.725(D) HE2 :: 3.076(D) HE3 :: 3.076(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 120.181(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.44 M 0.25 Q 0.15 K 0.11 I 0.03
C Shift Assignments>> C :: 175.644(D) CA :: 56.735(D) CB :: 30.856(D) CG :: 35.501(D)
Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85)
H Shift Assignments>> H :: 7.477(D) HA :: 3.889(D) HB2 :: 1.731(D) HB3 :: 1.634(D) HG2 :: 1.841(D) HG3 :: 1.766(D)
Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21)
N Shift Assignments>> N :: 117.979(D)
Ave N Shift Values>> N :: 120.68(3.68)
D25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.32 G 0.22 R 0.18 D 0.16 K 0.03 F 0.02 N 0.02 Y 0.01
C Shift Assignments>> C :: 178.382(D) CA :: 52.436(D) CB :: 43.517(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> H :: 8.635(D) HA :: 5.073(D) HB2 :: 3.231(D) HB3 :: 2.638(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
N Shift Assignments>> N :: 124.520(D)
Ave N Shift Values>> N :: 120.73(4.2)
R26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.72 K 0.12 G 0.1 L 0.03
C Shift Assignments>> C :: 177.780(D) CA :: 58.684(D) CB :: 29.593(D) CG :: 27.297(D) CD :: 43.219(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 9.430(D) HA :: 4.249(D) HB2 :: 1.927(D) HB3 :: 1.817(D) HG2 :: 1.666(D) HG3 :: 1.597(D)
HD2 :: 3.178(D) HD3 :: 3.178(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 127.590(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
R27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.65 G 0.15 K 0.14 L 0.04
C Shift Assignments>> C :: 177.750(D) CA :: 58.758(D) CB :: 29.681(D) CG :: 26.635(D) CD :: 43.541(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 8.506(D) HA :: 3.961(D) HB2 :: 1.443(D) HB3 :: 1.274(D) HG2 :: 1.436(D) HG3 :: 1.367(D)
HD2 :: 3.123(D) HD3 :: 2.981(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 121.236(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
Y28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Y 0.99
C Shift Assignments>> C :: 176.267(D) CA :: 58.380(D) CB :: 37.346(D) CD1 :: 133.563(D) CD2 :: 133.563(D) CE1 :: 118.063(D)
CE2 :: 118.063(D)
Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99)
CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5)
H Shift Assignments>> H :: 7.792(D) HA :: 4.559(D) HB2 :: 3.315(D) HB3 :: 2.553(D) HD1 :: 7.136(D) HD2 :: 7.136(D)
HE1 :: 6.757(D) HE2 :: 6.757(D)
Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68)
HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34)
N Shift Assignments>> N :: 114.288(D)
Ave N Shift Values>> N :: 120.79(4.69)
G29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.86 L 0.08 R 0.02
C Shift Assignments>> C :: 171.500(D) CA :: 45.477(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 7.388(D) HA2 :: 4.475(D) HA3 :: 3.955(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 107.706(D)
Ave N Shift Values>> N :: 109.91(4.29)
P30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> P 0.99
C Shift Assignments>> C :: 176.422(D) CA :: 62.712(D) CB :: 32.460(D) CG :: 27.343(D) CD :: 49.980(D)
Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04)
H Shift Assignments>> HA :: 4.404(D) HB2 :: 2.335(D) HB3 :: 1.832(D) HG2 :: 2.036(D) HG3 :: 1.969(D) HD2 :: 3.701(D)
HD3 :: 3.638(D)
Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36)
HD3 :: 3.63(0.4)
A31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.78 M 0.2
C Shift Assignments>> C :: 177.483(D) CA :: 52.485(D) CB :: 19.294(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 8.640(D) HA :: 3.952(D) HB :: 1.196(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 123.641(D)
Ave N Shift Values>> N :: 123.23(3.7)
L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.58 G 0.21 R 0.1 A 0.09
C Shift Assignments>> C :: 176.925(D) CA :: 53.690(D) CB :: 43.795(D) CG :: 27.048(D) CD1 :: 25.930(D) CD2 :: 22.609(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 8.964(D) HA :: 4.499(D) HB2 :: 1.704(D) HB3 :: 1.589(D) HG :: 1.980(D) HD1 :: 0.812(D)
HD2 :: 0.832(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 124.931(D)
Ave N Shift Values>> N :: 121.98(4.07)
S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.98 T 0.01
C Shift Assignments>> C :: 176.503(D) CA :: 57.216(D) CB :: 65.250(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.589(D) HA :: 4.796(D) HB2 :: 4.179(D) HB3 :: 3.941(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 114.628(D)
Ave N Shift Values>> N :: 116.3(3.95)
I34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
C Shift Assignments>> C :: 178.089(D) CA :: 64.126(D) CB :: 37.849(D) CG1 :: 28.745(D) CG2 :: 17.678(D) CD1 :: 13.510(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.786(D) HA :: 3.575(D) HB :: 1.842(D) HG2 :: 0.860(D) HG12 :: 1.559(D) HG13 :: 1.159(D)
HD1 :: 0.841(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 121.501(D)
Ave N Shift Values>> N :: 121.6(4.72)
N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.69 D 0.29
C Shift Assignments>> C :: 177.054(D) CA :: 55.437(D) CB :: 38.148(D) CG :: 176.590(D)
Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33)
H Shift Assignments>> H :: 8.272(D) HA :: 4.503(D) HB2 :: 2.801(D) HB3 :: 2.763(D) HD21 :: 7.710(D) HD22 :: 7.033(D)
Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52)
N Shift Assignments>> N :: 116.996(D) ND2 :: 113.626(D)
Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6)
E36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.64 I 0.18 M 0.13 K 0.02
C Shift Assignments>> C :: 177.858(D) CA :: 57.262(D) CB :: 30.975(D) CG :: 37.700(D)
Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85)
H Shift Assignments>> H :: 7.766(D) HA :: 4.286(D) HB2 :: 2.289(D) HB3 :: 2.289(D) HG2 :: 2.269(D) HG3 :: 2.269(D)
Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21)
N Shift Assignments>> N :: 118.618(D)
Ave N Shift Values>> N :: 120.68(3.68)
L37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.94 A 0.02 R 0.02
C Shift Assignments>> C :: 178.910(D) CA :: 56.857(D) CB :: 41.036(D) CG :: 26.105(D) CD1 :: 25.172(D) CD2 :: 22.687(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 7.601(D) HA :: 3.980(D) HB2 :: 1.625(D) HB3 :: 1.507(D) HG :: 1.618(D) HD1 :: 0.241(D)
HD2 :: 0.299(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 119.308(D)
Ave N Shift Values>> N :: 121.98(4.07)
S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 174.981(D) CA :: 61.126(D) CB :: 62.854(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 7.773(D) HA :: 4.286(D) HB2 :: 3.975(D) HB3 :: 3.975(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 112.864(D)
Ave N Shift Values>> N :: 116.3(3.95)
N39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.6 D 0.39
C Shift Assignments>> C :: 175.639(D) CA :: 53.375(D) CB :: 39.128(D) CG :: 177.060(D)
Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33)
H Shift Assignments>> H :: 7.660(D) HA :: 4.766(D) HB2 :: 2.984(D) HB3 :: 2.788(D) HD21 :: 7.689(D) HD22 :: 7.084(D)
Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52)
N Shift Assignments>> N :: 117.096(D) ND2 :: 113.959(D)
Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6)
L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.66 R 0.24 G 0.07
C Shift Assignments>> C :: 176.561(D) CA :: 55.770(D) CB :: 43.070(D) CG :: 27.661(D) CD1 :: 25.431(D) CD2 :: 24.237(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 7.387(D) HA :: 4.240(D) HB2 :: 1.745(D) HB3 :: 1.745(D) HG :: 1.846(D) HD1 :: 0.902(D)
HD2 :: 0.837(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 121.348(D)
Ave N Shift Values>> N :: 121.98(4.07)
A41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.87 M 0.1 L 0.01
C Shift Assignments>> C :: 177.973(D) CA :: 50.874(D) CB :: 20.051(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 9.013(D) HA :: 4.468(D) HB :: 1.446(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 126.924(D)
Ave N Shift Values>> N :: 123.23(3.7)
K42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.61 R 0.32 M 0.03 G 0.01
C Shift Assignments>> C :: 177.880(D) CA :: 59.031(D) CB :: 32.395(D) CG :: 25.270(D) CD :: 29.601(D) CE :: 42.096(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.555(D) HA :: 3.619(D) HB2 :: 1.782(D) HB3 :: 1.710(D) HG2 :: 1.557(D) HG3 :: 1.410(D)
HD2 :: 1.712(D) HD3 :: 1.712(D) HE2 :: 2.980(D) HE3 :: 2.980(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 120.279(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
G43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.87 L 0.08 R 0.02
C Shift Assignments>> C :: 172.971(D) CA :: 45.626(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 8.486(D) HA2 :: 4.208(D) HA3 :: 3.700(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 113.023(D)
Ave N Shift Values>> N :: 109.91(4.29)
E44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> E 0.64 M 0.21 I 0.09 K 0.02
C Shift Assignments>> C :: 175.125(D) CA :: 56.653(D) CB :: 31.296(D) CG :: 37.217(D)
Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85)
H Shift Assignments>> H :: 7.877(D) HA :: 4.348(D) HB2 :: 2.172(D) HB3 :: 2.085(D) HG2 :: 2.430(D) HG3 :: 2.242(D)
Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21)
N Shift Assignments>> N :: 121.135(D)
Ave N Shift Values>> N :: 120.68(3.68)
K45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.54 K 0.39 M 0.03 G 0.02
HN Overlap>> E5
C Shift Assignments>> C :: 175.830(D) CA :: 54.736(D) CB :: 35.430(D) CG :: 25.849(D) CD :: 29.967(D) CE :: 42.341(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.166(D) HA :: 5.415(D) HB2 :: 1.067(D) HB3 :: 1.003(D) HG2 :: 1.334(D) HG3 :: 0.958(D)
HD2 :: 1.219(D) HD3 :: 1.155(D) HE2 :: 2.795(D) HE3 :: 2.760(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 121.418(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.62 K 0.16 M 0.07 A 0.07 R 0.03 P 0.02
C Shift Assignments>> C :: 175.137(D) CA :: 51.703(D) CB :: 23.796(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 8.551(D) HA :: 4.414(D) HB :: 1.326(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 120.067(D)
Ave N Shift Values>> N :: 123.23(3.7)
N47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> N 0.62 D 0.36
C Shift Assignments>> C :: 174.931(D) CA :: 52.802(D) CB :: 40.675(D) CG :: 174.300(D)
Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33)
H Shift Assignments>> H :: 9.112(D) HA :: 5.622(D) HB2 :: 2.221(D) HB3 :: 2.015(D) HD21 :: 7.803(D) HD22 :: 7.232(D)
Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52)
N Shift Assignments>> N :: 119.540(D) ND2 :: 115.595(D)
Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6)
V48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.95 I 0.03 A 0.01
C Shift Assignments>> C :: 172.724(D) CA :: 59.579(D) CB :: 35.724(D) CG1 :: 20.867(D) CG2 :: 22.440(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 9.647(D) HA :: 4.886(D) HB :: 1.630(D) HG1 :: 0.673(D) HG2 :: 0.644(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 121.149(D)
Ave N Shift Values>> N :: 121.02(4.96)
L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.78 R 0.15 G 0.04
C Shift Assignments>> C :: 175.736(D) CA :: 54.423(D) CB :: 42.663(D) CG :: 27.301(D) CD1 :: 25.452(D) CD2 :: 25.016(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 8.201(D) HA :: 4.681(D) HB2 :: 1.684(D) HB3 :: 1.290(D) HG :: 1.342(D) HD1 :: 0.780(D)
HD2 :: 0.779(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 129.056(D)
Ave N Shift Values>> N :: 121.98(4.07)
I50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
HN Overlap>> E11
C Shift Assignments>> C :: 176.176(D) CA :: 60.536(D) CB :: 39.839(D) CG1 :: 26.893(D) CG2 :: 18.261(D) CD1 :: 13.851(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.609(D) HA :: 4.475(D) HB :: 1.920(D) HG2 :: 0.792(D) HG12 :: 1.337(D) HG13 :: 1.037(D)
HD1 :: 0.726(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 123.184(D)
Ave N Shift Values>> N :: 121.6(4.72)
G51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.86 L 0.09 R 0.03
HN Overlap>> G53
C Shift Assignments>> C :: 173.971(D) CA :: 45.430(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 8.410(D) HA2 :: 4.054(D) HA3 :: 3.891(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 110.153(D)
Ave N Shift Values>> N :: 109.91(4.29)
Q52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.7 E 0.29
C Shift Assignments>> C :: 176.826(D) CA :: 56.714(D) CB :: 27.815(D) CG :: 33.875(D) CD :: 180.500(D)
Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17)
H Shift Assignments>> H :: 8.844(D) HA :: 4.183(D) HB2 :: 2.141(D) HB3 :: 2.056(D) HG2 :: 2.354(D) HG3 :: 2.354(D)
HE21 :: 7.633(D) HE22 :: 6.900(D)
Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29)
HE21 :: 7.17(0.46) HE22 :: 7.07(0.49)
N Shift Assignments>> N :: 121.039(D) NE2 :: 112.944(D)
Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2)
G53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> G 0.89 L 0.07 R 0.01
HN Overlap>> G51
C Shift Assignments>> C :: 173.570(D) CA :: 45.884(D)
Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42)
H Shift Assignments>> H :: 8.493(D) HA2 :: 4.089(D) HA3 :: 3.716(D)
Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4)
N Shift Assignments>> N :: 110.161(D)
Ave N Shift Values>> N :: 109.91(4.29)
D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.27 L 0.26 K 0.16 R 0.09 N 0.07 F 0.06 Y 0.05
C Shift Assignments>> C :: 173.563(D) CA :: 53.911(D) CB :: 41.894(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> H :: 7.877(D) HA :: 4.803(D) HB2 :: 2.571(D) HB3 :: 2.359(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
N Shift Assignments>> N :: 121.816(D)
Ave N Shift Values>> N :: 120.73(4.2)
V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.99
C Shift Assignments>> C :: 176.189(D) CA :: 61.021(D) CB :: 33.757(D) CG1 :: 23.196(D) CG2 :: 21.955(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 8.290(D) HA :: 5.003(D) HB :: 1.852(D) HG1 :: 0.710(D) HG2 :: 0.834(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 123.045(D)
Ave N Shift Values>> N :: 121.02(4.96)
V56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.68 I 0.19 A 0.11
C Shift Assignments>> C :: 172.946(D) CA :: 58.597(D) CB :: 35.215(D) CG1 :: 22.413(D) CG2 :: 18.586(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 8.623(D) HA :: 4.829(D) HB :: 2.248(D) HG1 :: 0.809(D) HG2 :: 0.709(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 119.848(D)
Ave N Shift Values>> N :: 121.02(4.96)
L57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.79 G 0.14 R 0.03 A 0.02
C Shift Assignments>> C :: 176.447(D) CA :: 54.289(D) CB :: 43.416(D) CG :: 27.186(D) CD1 :: 23.779(D) CD2 :: 23.779(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 8.267(D) HA :: 4.835(D) HB2 :: 1.407(D) HB3 :: 1.361(D) HG :: 0.790(D) HD1 :: 0.569(D)
HD2 :: 0.569(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 124.302(D)
Ave N Shift Values>> N :: 121.98(4.07)
V58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> V 0.39 I 0.35 A 0.24
C Shift Assignments>> C :: 174.229(D) CA :: 58.200(D) CB :: 36.529(D) CG1 :: 22.470(D) CG2 :: 19.038(D)
Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76)
H Shift Assignments>> H :: 9.233(D) HA :: 5.626(D) HB :: 2.145(D) HG1 :: 0.761(D) HG2 :: 0.602(D)
Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29)
N Shift Assignments>> N :: 119.408(D)
Ave N Shift Values>> N :: 121.02(4.96)
M59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.8 M 0.11 I 0.08
C Shift Assignments>> C :: 175.478(D) CA :: 53.890(D) CB :: 38.290(D) CG :: 30.320(D) CE :: 17.160(D)
Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42)
H Shift Assignments>> H :: 8.569(D) HA :: 5.160(D) HB2 :: 1.878(D) HB3 :: 1.878(D) HG2 :: 2.291(D) HG3 :: 2.164(D)
HE :: 2.050(D)
Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4)
HE :: 1.86(0.47)
N Shift Assignments>> N :: 115.458(D)
Ave N Shift Values>> N :: 120.1(3.88)
K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.52 R 0.4 M 0.03 G 0.02
C Shift Assignments>> C :: 176.557(D) CA :: 57.500(D) CB :: 32.287(D) CG :: 25.545(D) CD :: 29.297(D) CE :: 42.564(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.958(D) HA :: 3.670(D) HB2 :: 1.966(D) HB3 :: 1.409(D) HG2 :: 1.190(D) HG3 :: 0.784(D)
HD2 :: 1.367(D) HD3 :: 1.289(D) HE2 :: 2.861(D) HE3 :: 2.861(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 127.418(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
R61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.6 K 0.25 G 0.14
C Shift Assignments>> C :: 176.179(D) CA :: 57.399(D) CB :: 31.224(D) CG :: 28.707(D) CD :: 43.587(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 7.942(D) HA :: 4.045(D) HB2 :: 1.728(D) HB3 :: 1.427(D) HG2 :: 1.534(D) HG3 :: 1.362(D)
HD2 :: 3.122(D) HD3 :: 3.008(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 126.489(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
K62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.57 R 0.37 M 0.03 G 0.01
C Shift Assignments>> C :: 176.200(D) CA :: 56.989(D) CB :: 33.540(D) CG :: 25.437(D) CD :: 29.514(D) CE :: 42.088(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.586(D) HA :: 4.151(D) HB2 :: 1.830(D) HB3 :: 1.728(D) HG2 :: 1.435(D) HG3 :: 1.348(D)
HD2 :: 1.646(D) HD3 :: 1.646(D) HE2 :: 2.956(D) HE3 :: 2.956(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 122.001(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.68 K 0.18 G 0.13
C Shift Assignments>> C :: 175.130(D) CA :: 55.900(D) CB :: 31.309(D) CG :: 27.065(D) CD :: 43.455(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 8.200(D) HA :: 4.317(D) HB2 :: 1.816(D) HB3 :: 1.753(D) HG2 :: 1.596(D) HG3 :: 1.596(D)
HD2 :: 3.162(D) HD3 :: 3.162(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 121.310(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
D64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.13 K 0.12 Q 0.11 E 0.11 M 0.09 Y 0.09 F 0.08 L 0.07 S 0.06 D 0.03 I 0.01
C Shift Assignments>> C :: 180.961(D) CA :: 56.993(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> H :: 8.136(D) HA :: 4.276(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
N Shift Assignments>> N :: 128.063(D)
Ave N Shift Values>> N :: 120.73(4.2)
S65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable
PRTL>> S 0.99
C Shift Assignments>> C :: 174.740(D) CA :: 58.597(D) CB :: 63.777(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> HA :: 4.435(D) HB2 :: 3.945(D) HB3 :: 3.945(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
S66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 174.480(D) CA :: 58.955(D) CB :: 63.932(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.550(D) HA :: 4.406(D) HB2 :: 3.859(D) HB3 :: 3.859(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 118.440(D)
Ave N Shift Values>> N :: 116.3(3.95)
I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
C Shift Assignments>> C :: 176.401(D) CA :: 61.444(D) CB :: 38.800(D) CG1 :: 27.366(D) CG2 :: 17.576(D) CD1 :: 12.954(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.045(D) HA :: 4.175(D) HB :: 1.884(D) HG2 :: 0.872(D) HG12 :: 1.450(D) HG13 :: 1.170(D)
HD1 :: 0.839(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 122.128(D)
Ave N Shift Values>> N :: 121.6(4.72)
L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> L 0.83 R 0.11 G 0.02 A 0.02
C Shift Assignments>> C :: 177.765(D) CA :: 55.338(D) CB :: 42.263(D) CG :: 27.039(D) CD1 :: 25.060(D) CD2 :: 23.379(D)
Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78)
H Shift Assignments>> H :: 8.333(D) HA :: 4.449(D) HB2 :: 1.681(D) HB3 :: 1.590(D) HG :: 1.638(D) HD1 :: 0.925(D)
HD2 :: 0.860(D)
Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27)
HD2 :: 0.76(0.28)
N Shift Assignments>> N :: 125.944(D)
Ave N Shift Values>> N :: 121.98(4.07)
T69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.646(D) CA :: 61.979(D) CB :: 69.914(D) CG2 :: 21.619(D)
Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39)
H Shift Assignments>> H :: 8.137(D) HA :: 4.301(D) HB :: 4.278(D) HG2 :: 1.199(D)
Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28)
HG22 :: 1.16(0.28) HG23 :: 1.16(0.28)
N Shift Assignments>> N :: 114.474(D)
Ave N Shift Values>> N :: 115.7(5.05)
D70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.28 L 0.21 K 0.15 F 0.11 Y 0.09 N 0.09 R 0.03
C Shift Assignments>> C :: 176.804(D) CA :: 54.788(D) CB :: 41.104(D)
Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84)
H Shift Assignments>> H :: 8.434(D) HA :: 4.629(D) HB2 :: 2.732(D) HB3 :: 2.697(D)
Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29)
N Shift Assignments>> N :: 122.781(D)
Ave N Shift Values>> N :: 120.73(4.2)
S71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> S 0.99
C Shift Assignments>> C :: 175.292(D) CA :: 59.228(D) CB :: 63.537(D)
Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57)
H Shift Assignments>> H :: 8.363(D) HA :: 4.393(D) HB2 :: 3.945(D) HB3 :: 3.883(D)
Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16)
N Shift Assignments>> N :: 116.322(D)
Ave N Shift Values>> N :: 116.3(3.95)
Q72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> Q 0.58 E 0.4
C Shift Assignments>> C :: 176.773(D) CA :: 56.552(D) CB :: 29.295(D) CG :: 34.092(D) CD :: 180.630(D)
Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17)
H Shift Assignments>> H :: 8.446(D) HA :: 4.365(D) HB2 :: 2.171(D) HB3 :: 2.093(D) HG2 :: 2.417(D) HG3 :: 2.386(D)
HE21 :: 7.646(D) HE22 :: 6.900(D)
Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29)
HE21 :: 7.17(0.46) HE22 :: 7.07(0.49)
N Shift Assignments>> N :: 121.917(D) NE2 :: 112.886(D)
Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2)
T73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.795(D) CA :: 62.727(D) CB :: 69.617(D) CG2 :: 21.731(D)
Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39)
H Shift Assignments>> H :: 8.131(D) HA :: 4.234(D) HB :: 4.244(D) HG2 :: 1.225(D)
Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28)
HG22 :: 1.16(0.28) HG23 :: 1.16(0.28)
N Shift Assignments>> N :: 114.835(D)
Ave N Shift Values>> N :: 115.7(5.05)
A74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.7 M 0.27
C Shift Assignments>> C :: 178.300(D) CA :: 53.251(D) CB :: 19.176(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 8.301(D) HA :: 4.330(D) HB :: 1.427(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 126.111(D)
Ave N Shift Values>> N :: 123.23(3.7)
T75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> T 0.99
C Shift Assignments>> C :: 174.787(D) CA :: 62.665(D) CB :: 69.704(D) CG2 :: 21.725(D)
Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39)
H Shift Assignments>> H :: 8.097(D) HA :: 4.238(D) HB :: 4.202(D) HG2 :: 1.225(D)
Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28)
HG22 :: 1.16(0.28) HG23 :: 1.16(0.28)
N Shift Assignments>> N :: 113.611(D)
Ave N Shift Values>> N :: 115.7(5.05)
K76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> K 0.62 R 0.3 M 0.05 G 0.01
C Shift Assignments>> C :: 176.574(D) CA :: 56.798(D) CB :: 32.951(D) CG :: 24.923(D) CD :: 29.189(D) CE :: 42.220(D)
Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98)
H Shift Assignments>> H :: 8.256(D) HA :: 4.261(D) HB2 :: 1.845(D) HB3 :: 1.785(D) HG2 :: 1.473(D) HG3 :: 1.414(D)
HD2 :: 1.673(D) HD3 :: 1.673(D) HE2 :: 2.968(D) HE3 :: 2.968(D)
Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29)
HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36)
N Shift Assignments>> N :: 123.922(D)
Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41)
R77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.68 K 0.18 G 0.12
C Shift Assignments>> C :: 176.508(D) CA :: 56.406(D) CB :: 30.846(D) CG :: 27.252(D) CD :: 43.440(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 8.299(D) HA :: 4.314(D) HB2 :: 1.814(D) HB3 :: 1.748(D) HG2 :: 1.639(D) HG3 :: 1.572(D)
HD2 :: 3.182(D) HD3 :: 3.182(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 122.358(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
I78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
C Shift Assignments>> C :: 176.290(D) CA :: 61.409(D) CB :: 38.678(D) CG1 :: 27.555(D) CG2 :: 17.630(D) CD1 :: 12.954(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.215(D) HA :: 4.112(D) HB :: 1.863(D) HG2 :: 0.873(D) HG12 :: 1.501(D) HG13 :: 1.192(D)
HD1 :: 0.839(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 122.679(D)
Ave N Shift Values>> N :: 121.6(4.72)
R79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> R 0.68 K 0.19 G 0.11
C Shift Assignments>> C :: 176.171(D) CA :: 56.222(D) CB :: 30.842(D) CG :: 27.290(D) CD :: 43.391(D)
Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87)
H Shift Assignments>> H :: 8.417(D) HA :: 4.329(D) HB2 :: 1.815(D) HB3 :: 1.766(D) HG2 :: 1.626(D) HG3 :: 1.580(D)
HD2 :: 3.180(D) HD3 :: 3.180(D)
Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27)
HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32)
HH22 :: 6.72(0.33)
N Shift Assignments>> N :: 125.176(D)
Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44)
M80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> M 0.74 A 0.24
C Shift Assignments>> C :: 175.754(D) CA :: 55.338(D) CB :: 33.079(D) CG :: 32.000(D) CE :: 16.968(D)
Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42)
H Shift Assignments>> H :: 8.404(D) HA :: 4.429(D) HB2 :: 2.084(D) HB3 :: 2.003(D) HG2 :: 2.626(D) HG3 :: 2.550(D)
HE :: 2.097(D)
Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4)
HE :: 1.86(0.47)
N Shift Assignments>> N :: 122.225(D)
Ave N Shift Values>> N :: 120.1(3.88)
A81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> A 0.78 M 0.2
C Shift Assignments>> C :: 177.389(D) CA :: 52.443(D) CB :: 19.358(D)
Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85)
H Shift Assignments>> H :: 8.313(D) HA :: 4.346(D) HB :: 1.398(D)
Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25)
N Shift Assignments>> N :: 125.584(D)
Ave N Shift Values>> N :: 123.23(3.7)
I82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> I 0.99
HN Overlap>> V10
C Shift Assignments>> C :: 175.303(D) CA :: 61.236(D) CB :: 38.938(D) CG1 :: 27.052(D) CG2 :: 17.600(D) CD1 :: 13.110(D)
Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91)
H Shift Assignments>> H :: 8.170(D) HA :: 4.183(D) HB :: 1.888(D) HG2 :: 0.898(D) HG12 :: 1.468(D) HG13 :: 1.171(D)
HD1 :: 0.839(D)
Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4)
HD1 :: 0.7(0.3)
N Shift Assignments>> N :: 119.935(D)
Ave N Shift Values>> N :: 121.6(4.72)
N83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate
PRTL>> D 0.71 N 0.28
C Shift Assignments>> C :: 179.478(D) CA :: 54.765(D) CB :: 40.495(D) CG :: 178.220(D)
Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33)
H Shift Assignments>> H :: 8.038(D) HA :: 4.465(D) HB2 :: 2.739(D) HB3 :: 2.681(D) HD21 :: 7.570(D) HD22 :: 6.845(D)
Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52)
N Shift Assignments>> N :: 127.510(D) ND2 :: 113.178(D)
Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6)
###########################################################################
Overall Results:
#Consistent: 0 #Clerical: 83 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0
Typing Results:
#Consistent: 83 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0
Shift Relative Order (SRO) Results:
#Consistent: 83 #Suspicious: 0
C Shift Results:
#Consistent: 0 #Duplicate: 358 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
H Shift Results:
#Consistent: 1 #Duplicate: 472 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
N Shift Results:
#Consistent: 0 #Duplicate: 83 #Unknown: 0 #Suspicious: 0 #Anomalous: 0
Error Summary:
G1 CA = 43.378(D), Expected = 45.33, Std = 1.4200, ChiSquare = 1.6924e-01
G1 HA2 = 3.695(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.2380e-01
G1 HA3 = 3.562(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.5757e-01
D2 CA = 53.560(D), Expected = 54.52, Std = 2.1000, ChiSquare = 6.4757e-01
D2 CB = 40.595(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.4987e-01
D2 HB2 = 2.771(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.1487e-01
D2 HB3 = 2.547(D), Expected = 2.70, Std = 0.2900, ChiSquare = 5.9779e-01
P3 C = 176.795(D), Expected = 176.70, Std = 1.6900, ChiSquare = 9.5517e-01
P3 CA = 64.054(D), Expected = 63.30, Std = 1.6400, ChiSquare = 6.4569e-01
P3 CB = 32.063(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.6951e-01
P3 CG = 27.484(D), Expected = 27.14, Std = 1.1800, ChiSquare = 7.7065e-01
P3 CD = 50.824(D), Expected = 50.28, Std = 1.0400, ChiSquare = 6.0092e-01
P3 HB2 = 2.305(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.1321e-01
P3 HB3 = 1.927(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.5247e-01
P3 HG2 = 2.004(D), Expected = 1.93, Std = 0.3600, ChiSquare = 8.3714e-01
P3 HG3 = 2.004(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.2040e-01
P3 HD2 = 3.893(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.8219e-01
P3 HD3 = 3.743(D), Expected = 3.63, Std = 0.4000, ChiSquare = 7.7756e-01
D4 C = 176.506(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.5675e-01
D4 CA = 54.305(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.1845e-01
D4 CB = 41.202(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.6372e-01
D4 H = 8.351(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.7061e-01
D4 HA = 4.616(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.8456e-01
D4 HB2 = 2.723(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.5325e-01
D4 HB3 = 2.548(D), Expected = 2.70, Std = 0.2900, ChiSquare = 6.0018e-01
D4 N = 118.950(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.7170e-01
E5 C = 176.940(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.9622e-01
E5 CA = 56.870(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.0170e-01
E5 CB = 30.190(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.4800e-01
E5 CG = 36.222(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.8835e-01
E5 H = 8.252(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.8529e-01
E5 HA = 4.318(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.9270e-01
E5 HB2 = 2.127(D), Expected = 2.04, Std = 0.2200, ChiSquare = 6.9251e-01
E5 HB3 = 1.980(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.9419e-01
E5 HG2 = 2.289(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.2034e-01
E5 HG3 = 2.268(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4148e-01
E5 N = 121.479(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.2812e-01
S6 C = 175.256(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.7474e-01
S6 CA = 59.016(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.3337e-01
S6 CB = 63.810(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.9492e-01
S6 H = 8.454(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.9138e-01
S6 HA = 4.481(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.4623e-01
S6 HB2 = 3.932(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.5769e-01
S6 HB3 = 3.853(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.5627e-01
S6 N = 116.713(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.1673e-01
T7 C = 174.999(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.2457e-01
T7 CA = 62.191(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.8797e-01
T7 CB = 69.594(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.7841e-01
T7 CG2 = 21.618(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.9810e-01
T7 H = 8.206(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.1778e-01
T7 HA = 4.410(D), Expected = 4.48, Std = 0.5000, ChiSquare = 8.8866e-01
T7 HB = 4.325(D), Expected = 4.17, Std = 0.3700, ChiSquare = 6.7528e-01
T7 HG2 = 1.225(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1643e-01
T7 N = 115.459(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.6194e-01
S8 C = 175.231(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.8533e-01
S8 CA = 58.891(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.7965e-01
S8 CB = 63.839(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.8018e-01
S8 H = 8.348(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.2547e-01
S8 HA = 4.437(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.6519e-01
S8 HB2 = 3.902(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.3953e-01
S8 HB3 = 3.902(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.1778e-01
S8 N = 117.984(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.6987e-01
G9 C = 174.716(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.2750e-01
G9 CA = 45.685(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.0259e-01
G9 H = 8.478(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.5206e-01
G9 HA2 = 4.012(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.7682e-01
G9 HA3 = 4.012(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.3757e-01
G9 N = 111.026(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.9476e-01
V10 C = 176.711(D), Expected = 175.69, Std = 2.0300, ChiSquare = 6.1500e-01
V10 CA = 63.312(D), Expected = 62.48, Std = 3.0400, ChiSquare = 7.8433e-01
V10 CB = 32.677(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.9290e-01
V10 CG1 = 20.918(D), Expected = 21.38, Std = 1.5300, ChiSquare = 7.6268e-01
V10 CG2 = 21.212(D), Expected = 21.31, Std = 1.7600, ChiSquare = 9.5560e-01
V10 H = 8.118(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.0858e-01
V10 HA = 4.077(D), Expected = 4.16, Std = 0.5700, ChiSquare = 8.8423e-01
V10 HB = 2.113(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.0935e-01
V10 HG1 = 0.964(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.4605e-01
V10 HG2 = 0.953(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7146e-01
V10 N = 119.913(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.2339e-01
E11 C = 177.075(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.4521e-01
E11 CA = 57.969(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.0206e-01
E11 CB = 29.946(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.4627e-01
E11 CG = 36.651(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.7120e-01
E11 H = 8.601(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.6875e-01
E11 HA = 4.174(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.4148e-01
E11 HB2 = 2.023(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.3841e-01
E11 HB3 = 2.023(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.4108e-01
E11 HG2 = 2.322(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.5443e-01
E11 HG3 = 2.254(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.8973e-01
E11 N = 123.154(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.0140e-01
S12 C = 175.690(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.0253e-01
S12 CA = 59.439(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.8187e-01
S12 CB = 63.467(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.3203e-01
S12 H = 8.381(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.8331e-01
S12 HA = 4.307(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.3686e-01
S12 HB2 = 3.924(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.7940e-01
S12 HB3 = 3.855(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.6141e-01
S12 N = 115.659(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.7109e-01
A13 C = 179.340(D), Expected = 177.80, Std = 2.1800, ChiSquare = 4.7993e-01
A13 CA = 54.181(D), Expected = 53.16, Std = 2.0600, ChiSquare = 6.2015e-01
A13 CB = 18.717(D), Expected = 18.90, Std = 1.8500, ChiSquare = 9.2120e-01
A13 H = 8.320(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4148e-01
A13 HA = 4.231(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4495e-01
A13 HB = 1.474(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.0692e-01
A13 N = 126.320(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.0364e-01
V14 C = 177.472(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.8003e-01
V14 CA = 64.559(D), Expected = 62.48, Std = 3.0400, ChiSquare = 4.9405e-01
V14 CB = 32.429(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.0374e-01
V14 CG1 = 21.605(D), Expected = 21.38, Std = 1.5300, ChiSquare = 8.8309e-01
V14 CG2 = 21.288(D), Expected = 21.31, Std = 1.7600, ChiSquare = 9.9003e-01
V14 H = 7.982(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.6443e-01
V14 HA = 3.937(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.9563e-01
V14 HB = 2.078(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.8973e-01
V14 HG1 = 1.004(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.4358e-01
V14 HG2 = 0.931(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.2763e-01
V14 N = 117.763(D), Expected = 121.02, Std = 4.9600, ChiSquare = 5.1140e-01
L15 C = 176.978(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.9695e-01
L15 CA = 54.984(D), Expected = 55.65, Std = 2.2100, ChiSquare = 7.6314e-01
L15 CB = 41.720(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.2674e-01
L15 CG = 27.023(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.3960e-01
L15 CD1 = 25.446(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.7543e-01
L15 CD2 = 23.216(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.1945e-01
L15 H = 8.039(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.8066e-01
L15 HA = 4.404(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.5815e-01
L15 HB2 = 1.714(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.0486e-01
L15 HB3 = 1.608(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.1594e-01
L15 HG = 1.545(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.8791e-01
L15 HD1 = 0.733(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9100e-01
L15 HD2 = 0.544(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.4045e-01
L15 N = 120.198(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.6150e-01
R16 C = 178.009(D), Expected = 176.49, Std = 2.1600, ChiSquare = 4.8191e-01
R16 CA = 58.684(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.7183e-01
R16 CB = 29.953(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.8957e-01
R16 CG = 27.470(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.2275e-01
R16 CD = 43.488(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.2429e-01
R16 H = 7.795(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.5829e-01
R16 HA = 4.249(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6193e-01
R16 HB2 = 1.922(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.3733e-01
R16 HB3 = 1.922(D), Expected = 1.78, Std = 0.2800, ChiSquare = 6.1205e-01
R16 HG2 = 1.836(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.4305e-01
R16 HG3 = 1.699(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.5940e-01
R16 HD2 = 3.260(D), Expected = 3.13, Std = 0.2300, ChiSquare = 5.7193e-01
R16 HD3 = 3.260(D), Expected = 3.13, Std = 0.2200, ChiSquare = 5.5458e-01
R16 N = 121.039(D), Expected = 120.61, Std = 3.9000, ChiSquare = 9.1241e-01
G17 C = 173.327(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.1323e-01
G17 CA = 45.189(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.2090e-01
G17 HA2 = 3.938(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.7607e-01
G17 HA3 = 3.879(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.9854e-01
F18 C = 173.802(D), Expected = 175.49, Std = 2.1300, ChiSquare = 4.2808e-01
F18 CA = 57.510(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.8634e-01
F18 CB = 42.048(D), Expected = 39.95, Std = 2.0400, ChiSquare = 3.0375e-01
F18 CD1 = 131.639(D), Expected = 131.38, Std = 1.3800, ChiSquare = 8.5113e-01
F18 CD2 = 131.639(D), Expected = 131.33, Std = 1.4800, ChiSquare = 8.3462e-01
F18 H = 8.198(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.6418e-01
F18 HA = 4.949(D), Expected = 4.62, Std = 0.5800, ChiSquare = 5.7055e-01
F18 HB2 = 2.947(D), Expected = 2.99, Std = 0.3700, ChiSquare = 9.0748e-01
F18 HB3 = 2.679(D), Expected = 2.97, Std = 0.3800, ChiSquare = 4.4380e-01
F18 HD1 = 6.948(D), Expected = 6.91, Std = 0.8200, ChiSquare = 9.6304e-01
F18 HD2 = 6.948(D), Expected = 6.89, Std = 0.8600, ChiSquare = 9.4623e-01
F18 HE1 = 7.215(D), Expected = 6.95, Std = 0.8200, ChiSquare = 7.4657e-01
F18 HE2 = 7.215(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.4914e-01
F18 HZ = 7.250(D), Expected = 6.92, Std = 0.8000, ChiSquare = 6.7997e-01
F18 N = 119.135(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.0989e-01
L19 C = 176.188(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.0828e-01
L19 CA = 53.512(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.3333e-01
L19 CB = 44.675(D), Expected = 42.37, Std = 1.8600, ChiSquare = 2.1525e-01
L19 CG = 27.296(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.7390e-01
L19 CD1 = 25.060(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.4697e-01
L19 CD2 = 24.677(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.4582e-01
L19 H = 9.155(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.5030e-01
L19 HA = 4.686(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.3614e-01
L19 HB2 = 1.538(D), Expected = 1.63, Std = 0.3400, ChiSquare = 7.8671e-01
L19 HB3 = 1.447(D), Expected = 1.57, Std = 0.3600, ChiSquare = 7.3260e-01
L19 HG = 1.433(D), Expected = 1.54, Std = 0.3300, ChiSquare = 7.4575e-01
L19 HD1 = 0.925(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6592e-01
L19 HD2 = 0.866(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.0501e-01
L19 N = 121.967(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.9745e-01
I20 C = 176.755(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.3159e-01
I20 CA = 61.955(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.9554e-01
I20 CB = 37.134(D), Expected = 38.58, Std = 2.0900, ChiSquare = 4.8902e-01
I20 CG1 = 27.987(D), Expected = 27.65, Std = 2.3200, ChiSquare = 8.8451e-01
I20 CG2 = 17.467(D), Expected = 17.36, Std = 1.6000, ChiSquare = 9.4668e-01
I20 CD1 = 12.993(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.2718e-01
I20 H = 8.900(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.6737e-01
I20 HA = 4.328(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.1920e-01
I20 HB = 1.914(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.1307e-01
I20 HG2 = 0.872(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.0392e-01
I20 HG12 = 1.660(D), Expected = 1.30, Std = 0.4000, ChiSquare = 3.6812e-01
I20 HG13 = 1.023(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.8747e-01
I20 HD1 = 0.822(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.8425e-01
I20 N = 124.104(D), Expected = 121.60, Std = 4.7200, ChiSquare = 5.9576e-01
L21 C = 177.554(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.7992e-01
L21 CA = 55.424(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.1855e-01
L21 CB = 42.581(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.0968e-01
L21 CG = 27.070(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.1033e-01
L21 CD1 = 25.804(D), Expected = 24.73, Std = 1.7100, ChiSquare = 5.2996e-01
L21 CD2 = 22.797(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.6416e-01
L21 H = 9.458(D), Expected = 8.22, Std = 0.6500, ChiSquare = 5.6830e-02
L21 HA = 4.369(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.1697e-01
L21 HB2 = 1.514(D), Expected = 1.63, Std = 0.3400, ChiSquare = 7.3297e-01
L21 HB3 = 1.377(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.9188e-01
L21 HG = 1.535(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.8791e-01
L21 HD1 = 0.732(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.8807e-01
L21 HD2 = 0.773(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.6297e-01
L21 N = 129.126(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.9127e-02
G22 C = 172.077(D), Expected = 174.04, Std = 1.9400, ChiSquare = 3.1161e-01
G22 CA = 44.984(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.0749e-01
G22 H = 7.411(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.0933e-01
G22 HA2 = 4.460(D), Expected = 3.95, Std = 0.4000, ChiSquare = 2.0231e-01
G22 HA3 = 3.905(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.5016e-01
G22 N = 105.222(D), Expected = 109.91, Std = 4.2900, ChiSquare = 2.7449e-01
K23 C = 174.056(D), Expected = 176.46, Std = 2.0500, ChiSquare = 2.4092e-01
K23 CA = 56.108(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.4493e-01
K23 CB = 32.454(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.4148e-01
K23 CG = 24.760(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.0884e-01
K23 CD = 29.008(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.6971e-01
K23 CE = 42.058(D), Expected = 41.78, Std = 0.9800, ChiSquare = 7.7666e-01
K23 H = 8.278(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.2779e-01
K23 HA = 4.404(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.8289e-01
K23 HB2 = 2.060(D), Expected = 1.79, Std = 0.2500, ChiSquare = 2.8014e-01
K23 HB3 = 1.858(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.6418e-01
K23 HG2 = 1.585(D), Expected = 1.38, Std = 0.2700, ChiSquare = 4.4770e-01
K23 HG3 = 1.585(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.5846e-01
K23 HD2 = 1.725(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.4552e-01
K23 HD3 = 1.725(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.4552e-01
K23 HE2 = 3.076(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.6539e-01
K23 HE3 = 3.076(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.6539e-01
K23 N = 120.181(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.1173e-01
E24 C = 175.644(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.4221e-01
E24 CA = 56.735(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.5444e-01
E24 CB = 30.856(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.6925e-01
E24 CG = 35.501(D), Expected = 36.01, Std = 1.5100, ChiSquare = 7.3605e-01
E24 H = 7.477(D), Expected = 8.34, Std = 0.6100, ChiSquare = 1.5714e-01
E24 HA = 3.889(D), Expected = 4.26, Std = 0.4300, ChiSquare = 3.8825e-01
E24 HB2 = 1.731(D), Expected = 2.04, Std = 0.2200, ChiSquare = 1.6016e-01
E24 HB3 = 1.634(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.7527e-02
E24 HG2 = 1.841(D), Expected = 2.31, Std = 0.2100, ChiSquare = 2.5527e-02
E24 HG3 = 1.766(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.5843e-03
E24 N = 117.979(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.6297e-01
D25 C = 178.382(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.6523e-01
D25 CA = 52.436(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.2101e-01
D25 CB = 43.517(D), Expected = 40.70, Std = 1.6700, ChiSquare = 9.1637e-02
D25 H = 8.635(D), Expected = 8.33, Std = 0.5700, ChiSquare = 5.9259e-01
D25 HA = 5.073(D), Expected = 4.61, Std = 0.3100, ChiSquare = 1.3529e-01
D25 HB2 = 3.231(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.0436e-02
D25 HB3 = 2.638(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.3071e-01
D25 N = 124.520(D), Expected = 120.73, Std = 4.2000, ChiSquare = 3.6685e-01
R26 C = 177.780(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.5036e-01
R26 CA = 58.684(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.7183e-01
R26 CB = 29.593(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.4663e-01
R26 CG = 27.297(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9371e-01
R26 CD = 43.219(D), Expected = 43.10, Std = 1.1000, ChiSquare = 9.1385e-01
R26 H = 9.430(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.7330e-02
R26 HA = 4.249(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6193e-01
R26 HB2 = 1.927(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.2464e-01
R26 HB3 = 1.817(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.9487e-01
R26 HG2 = 1.666(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.5009e-01
R26 HG3 = 1.597(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.4980e-01
R26 HD2 = 3.178(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.3469e-01
R26 HD3 = 3.178(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.2729e-01
R26 N = 127.590(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.3495e-02
R27 C = 177.750(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.5967e-01
R27 CA = 58.758(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.5313e-01
R27 CB = 29.681(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.8019e-01
R27 CG = 26.635(D), Expected = 27.31, Std = 1.6500, ChiSquare = 6.8247e-01
R27 CD = 43.541(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.8849e-01
R27 H = 8.506(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.5752e-01
R27 HA = 3.961(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.8251e-01
R27 HB2 = 1.443(D), Expected = 1.79, Std = 0.2800, ChiSquare = 2.1524e-01
R27 HB3 = 1.274(D), Expected = 1.78, Std = 0.2800, ChiSquare = 7.0740e-02
R27 HG2 = 1.436(D), Expected = 1.58, Std = 0.2700, ChiSquare = 5.9380e-01
R27 HG3 = 1.367(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.3018e-01
R27 HD2 = 3.123(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.7572e-01
R27 HD3 = 2.981(D), Expected = 3.13, Std = 0.2200, ChiSquare = 4.9823e-01
R27 N = 121.236(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.7248e-01
Y28 C = 176.267(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.4263e-01
Y28 CA = 58.380(D), Expected = 58.02, Std = 2.6400, ChiSquare = 8.9153e-01
Y28 CB = 37.346(D), Expected = 39.16, Std = 2.2300, ChiSquare = 4.1596e-01
Y28 CD1 = 133.563(D), Expected = 132.54, Std = 1.3500, ChiSquare = 4.4858e-01
Y28 CD2 = 133.563(D), Expected = 132.26, Std = 1.9900, ChiSquare = 5.1261e-01
Y28 CE1 = 118.063(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.0365e-01
Y28 CE2 = 118.063(D), Expected = 117.91, Std = 2.6000, ChiSquare = 9.5307e-01
Y28 H = 7.792(D), Expected = 8.37, Std = 0.7500, ChiSquare = 4.4090e-01
Y28 HA = 4.559(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.9911e-01
Y28 HB2 = 3.315(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.7369e-01
Y28 HB3 = 2.553(D), Expected = 2.91, Std = 0.3700, ChiSquare = 3.3461e-01
Y28 HD1 = 7.136(D), Expected = 6.87, Std = 0.6500, ChiSquare = 6.8237e-01
Y28 HD2 = 7.136(D), Expected = 6.86, Std = 0.6800, ChiSquare = 6.8483e-01
Y28 HE1 = 6.757(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.4013e-01
Y28 HE2 = 6.757(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.3508e-01
Y28 N = 114.288(D), Expected = 120.79, Std = 4.6900, ChiSquare = 1.6564e-01
G29 C = 171.500(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.9044e-01
G29 CA = 45.477(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.1755e-01
G29 H = 7.388(D), Expected = 8.34, Std = 0.7400, ChiSquare = 1.9827e-01
G29 HA2 = 4.475(D), Expected = 3.95, Std = 0.4000, ChiSquare = 1.8935e-01
G29 HA3 = 3.955(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.5016e-01
G29 N = 107.706(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.0742e-01
P30 C = 176.422(D), Expected = 176.70, Std = 1.6900, ChiSquare = 8.6934e-01
P30 CA = 62.712(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.1994e-01
P30 CB = 32.460(D), Expected = 31.81, Std = 1.5400, ChiSquare = 6.7297e-01
P30 CG = 27.343(D), Expected = 27.14, Std = 1.1800, ChiSquare = 8.6341e-01
P30 CD = 49.980(D), Expected = 50.28, Std = 1.0400, ChiSquare = 7.7299e-01
P30 HA = 4.404(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.8670e-01
P30 HB2 = 2.335(D), Expected = 2.05, Std = 0.3900, ChiSquare = 4.6492e-01
P30 HB3 = 1.832(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.7618e-01
P30 HG2 = 2.036(D), Expected = 1.93, Std = 0.3600, ChiSquare = 7.6842e-01
P30 HG3 = 1.969(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.9464e-01
P30 HD2 = 3.701(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.6545e-01
P30 HD3 = 3.638(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.8404e-01
A31 C = 177.483(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.8439e-01
A31 CA = 52.485(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.4316e-01
A31 CB = 19.294(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.3135e-01
A31 H = 8.640(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.6336e-01
A31 HA = 3.952(D), Expected = 4.26, Std = 0.4200, ChiSquare = 4.6336e-01
A31 HB = 1.196(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.6173e-01
A31 N = 123.641(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.1155e-01
L32 C = 176.925(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.8282e-01
L32 CA = 53.690(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.7514e-01
L32 CB = 43.795(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.4360e-01
L32 CG = 27.048(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.2400e-01
L32 CD1 = 25.930(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.8283e-01
L32 CD2 = 22.609(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.0223e-01
L32 H = 8.964(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.5237e-01
L32 HA = 4.499(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0331e-01
L32 HB2 = 1.704(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.2770e-01
L32 HB3 = 1.589(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.5791e-01
L32 HG = 1.980(D), Expected = 1.54, Std = 0.3300, ChiSquare = 1.8242e-01
L32 HD1 = 0.812(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.7638e-01
L32 HD2 = 0.832(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.9707e-01
L32 N = 124.931(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.6841e-01
S33 C = 176.503(D), Expected = 174.53, Std = 1.7300, ChiSquare = 2.5409e-01
S33 CA = 57.216(D), Expected = 58.57, Std = 2.1200, ChiSquare = 5.2303e-01
S33 CB = 65.250(D), Expected = 63.80, Std = 1.5700, ChiSquare = 3.5571e-01
S33 H = 8.589(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.2962e-01
S33 HA = 4.796(D), Expected = 4.51, Std = 0.4300, ChiSquare = 5.0598e-01
S33 HB2 = 4.179(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.0252e-01
S33 HB3 = 3.941(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.1884e-01
S33 N = 114.628(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.7208e-01
I34 C = 178.089(D), Expected = 175.82, Std = 1.9500, ChiSquare = 2.4459e-01
I34 CA = 64.126(D), Expected = 61.59, Std = 2.7800, ChiSquare = 3.6165e-01
I34 CB = 37.849(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.2652e-01
I34 CG1 = 28.745(D), Expected = 27.65, Std = 2.3200, ChiSquare = 6.3694e-01
I34 CG2 = 17.678(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.4246e-01
I34 CD1 = 13.510(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.5825e-01
I34 H = 8.786(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.5879e-01
I34 HA = 3.575(D), Expected = 4.20, Std = 0.5600, ChiSquare = 2.6439e-01
I34 HB = 1.842(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.9223e-01
I34 HG2 = 0.860(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.3609e-01
I34 HG12 = 1.559(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.1731e-01
I34 HG13 = 1.159(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.3953e-01
I34 HD1 = 0.841(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.3835e-01
I34 N = 121.501(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.8327e-01
N35 C = 177.054(D), Expected = 175.16, Std = 1.7600, ChiSquare = 2.8187e-01
N35 CA = 55.437(D), Expected = 53.43, Std = 1.9400, ChiSquare = 3.0089e-01
N35 CB = 38.148(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.7362e-01
N35 CG = 176.590(D), Expected = 176.61, Std = 1.3300, ChiSquare = 9.8800e-01
N35 H = 8.272(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.8016e-01
N35 HA = 4.503(D), Expected = 4.70, Std = 0.3900, ChiSquare = 6.1347e-01
N35 HB2 = 2.801(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.9765e-01
N35 HB3 = 2.763(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.6012e-01
N35 HD21 = 7.710(D), Expected = 7.27, Std = 0.5200, ChiSquare = 3.9747e-01
N35 HD22 = 7.033(D), Expected = 7.20, Std = 0.5200, ChiSquare = 7.4809e-01
N35 N = 116.996(D), Expected = 119.13, Std = 4.4200, ChiSquare = 6.2923e-01
N35 ND2 = 113.626(D), Expected = 112.83, Std = 2.6000, ChiSquare = 7.5949e-01
E36 C = 177.858(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.6007e-01
E36 CA = 57.262(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.4249e-01
E36 CB = 30.975(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.2283e-01
E36 CG = 37.700(D), Expected = 36.01, Std = 1.5100, ChiSquare = 2.6305e-01
E36 H = 7.766(D), Expected = 8.34, Std = 0.6100, ChiSquare = 3.4671e-01
E36 HA = 4.286(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.5179e-01
E36 HB2 = 2.289(D), Expected = 2.04, Std = 0.2200, ChiSquare = 2.5771e-01
E36 HB3 = 2.289(D), Expected = 2.04, Std = 0.2300, ChiSquare = 2.7898e-01
E36 HG2 = 2.269(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4521e-01
E36 HG3 = 2.269(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4521e-01
E36 N = 118.618(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.7526e-01
L37 C = 178.910(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.5329e-01
L37 CA = 56.857(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.8496e-01
L37 CB = 41.036(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.7325e-01
L37 CG = 26.105(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.9473e-01
L37 CD1 = 25.172(D), Expected = 24.73, Std = 1.7100, ChiSquare = 7.9604e-01
L37 CD2 = 22.687(D), Expected = 24.10, Std = 1.7800, ChiSquare = 4.2730e-01
L37 H = 7.601(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.4094e-01
L37 HA = 3.980(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.6943e-01
L37 HB2 = 1.625(D), Expected = 1.63, Std = 0.3400, ChiSquare = 9.8827e-01
L37 HB3 = 1.507(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.6108e-01
L37 HG = 1.618(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.1315e-01
L37 HD1 = 0.241(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0082e-02
L37 HD2 = 0.299(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.9676e-02
L37 N = 119.308(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.1150e-01
S38 C = 174.981(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.9433e-01
S38 CA = 61.126(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.2795e-01
S38 CB = 62.854(D), Expected = 63.80, Std = 1.5700, ChiSquare = 5.4681e-01
S38 H = 7.773(D), Expected = 8.29, Std = 0.6200, ChiSquare = 4.0435e-01
S38 HA = 4.286(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.0242e-01
S38 HB2 = 3.975(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.4322e-01
S38 HB3 = 3.975(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.3483e-01
S38 N = 112.864(D), Expected = 116.30, Std = 3.9500, ChiSquare = 3.8437e-01
N39 C = 175.639(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.8550e-01
N39 CA = 53.375(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.7738e-01
N39 CB = 39.128(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.9261e-01
N39 CG = 177.060(D), Expected = 176.61, Std = 1.3300, ChiSquare = 7.3510e-01
N39 H = 7.660(D), Expected = 8.37, Std = 0.6500, ChiSquare = 2.7470e-01
N39 HA = 4.766(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.6562e-01
N39 HB2 = 2.984(D), Expected = 2.80, Std = 0.3400, ChiSquare = 5.8839e-01
N39 HB3 = 2.788(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.8123e-01
N39 HD21 = 7.689(D), Expected = 7.27, Std = 0.5200, ChiSquare = 4.2038e-01
N39 HD22 = 7.084(D), Expected = 7.20, Std = 0.5200, ChiSquare = 8.2348e-01
N39 N = 117.096(D), Expected = 119.13, Std = 4.4200, ChiSquare = 6.4539e-01
N39 ND2 = 113.959(D), Expected = 112.83, Std = 2.6000, ChiSquare = 6.6412e-01
L40 C = 176.561(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.4485e-01
L40 CA = 55.770(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.5670e-01
L40 CB = 43.070(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.0666e-01
L40 CG = 27.661(D), Expected = 26.77, Std = 1.2500, ChiSquare = 4.7597e-01
L40 CD1 = 25.431(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.8185e-01
L40 CD2 = 24.237(D), Expected = 24.10, Std = 1.7800, ChiSquare = 9.3865e-01
L40 H = 7.387(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.0000e-01
L40 HA = 4.240(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.6484e-01
L40 HB2 = 1.745(D), Expected = 1.63, Std = 0.3400, ChiSquare = 7.3519e-01
L40 HB3 = 1.745(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.2689e-01
L40 HG = 1.846(D), Expected = 1.54, Std = 0.3300, ChiSquare = 3.5379e-01
L40 HD1 = 0.902(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.2492e-01
L40 HD2 = 0.837(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.8332e-01
L40 N = 121.348(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.7660e-01
A41 C = 177.973(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.3675e-01
A41 CA = 50.874(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.6712e-01
A41 CB = 20.051(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.3384e-01
A41 H = 9.013(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.7542e-01
A41 HA = 4.468(D), Expected = 4.26, Std = 0.4200, ChiSquare = 6.2043e-01
A41 HB = 1.446(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.9178e-01
A41 N = 126.924(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.1810e-01
K42 C = 177.880(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.8851e-01
K42 CA = 59.031(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.3017e-01
K42 CB = 32.395(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.1702e-01
K42 CG = 25.270(D), Expected = 24.91, Std = 1.3100, ChiSquare = 7.8346e-01
K42 CD = 29.601(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.5476e-01
K42 CE = 42.096(D), Expected = 41.78, Std = 0.9800, ChiSquare = 7.4711e-01
K42 H = 8.555(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.0067e-01
K42 HA = 3.619(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.4186e-01
K42 HB2 = 1.782(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.7447e-01
K42 HB3 = 1.710(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.8775e-01
K42 HG2 = 1.557(D), Expected = 1.38, Std = 0.2700, ChiSquare = 5.1211e-01
K42 HG3 = 1.410(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.9030e-01
K42 HD2 = 1.712(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.8327e-01
K42 HD3 = 1.712(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.8327e-01
K42 HE2 = 2.980(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.0259e-01
K42 HE3 = 2.980(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.0259e-01
K42 N = 120.279(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.3027e-01
G43 C = 172.971(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.8161e-01
G43 CA = 45.626(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3488e-01
G43 H = 8.486(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.4359e-01
G43 HA2 = 4.208(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.1893e-01
G43 HA3 = 3.700(D), Expected = 3.93, Std = 0.4000, ChiSquare = 5.6529e-01
G43 N = 113.023(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.6806e-01
E44 C = 175.125(D), Expected = 176.93, Std = 2.1100, ChiSquare = 3.9230e-01
E44 CA = 56.653(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2617e-01
E44 CB = 31.296(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.0522e-01
E44 CG = 37.217(D), Expected = 36.01, Std = 1.5100, ChiSquare = 4.2409e-01
E44 H = 7.877(D), Expected = 8.34, Std = 0.6100, ChiSquare = 4.4784e-01
E44 HA = 4.348(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.3784e-01
E44 HB2 = 2.172(D), Expected = 2.04, Std = 0.2200, ChiSquare = 5.4851e-01
E44 HB3 = 2.085(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.4488e-01
E44 HG2 = 2.430(D), Expected = 2.31, Std = 0.2100, ChiSquare = 5.6771e-01
E44 HG3 = 2.242(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.4608e-01
E44 N = 121.135(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.0160e-01
K45 C = 175.830(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.5860e-01
K45 CA = 54.736(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.4973e-01
K45 CB = 35.430(D), Expected = 32.83, Std = 1.8800, ChiSquare = 1.6667e-01
K45 CG = 25.849(D), Expected = 24.91, Std = 1.3100, ChiSquare = 4.7350e-01
K45 CD = 29.967(D), Expected = 28.78, Std = 1.3900, ChiSquare = 3.9313e-01
K45 CE = 42.341(D), Expected = 41.78, Std = 0.9800, ChiSquare = 5.6702e-01
K45 H = 8.166(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.3276e-01
K45 HA = 5.415(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.1662e-02
K45 HB2 = 1.067(D), Expected = 1.79, Std = 0.2500, ChiSquare = 3.8280e-03
K45 HB3 = 1.003(D), Expected = 1.78, Std = 0.2600, ChiSquare = 2.8039e-03
K45 HG2 = 1.334(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.6472e-01
K45 HG3 = 0.958(D), Expected = 1.37, Std = 0.2900, ChiSquare = 1.5541e-01
K45 HD2 = 1.219(D), Expected = 1.61, Std = 0.2500, ChiSquare = 1.1782e-01
K45 HD3 = 1.155(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.8759e-02
K45 HE2 = 2.795(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.9968e-01
K45 HE3 = 2.760(D), Expected = 2.93, Std = 0.2000, ChiSquare = 3.9533e-01
K45 N = 121.418(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.4995e-01
A46 C = 175.137(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.2187e-01
A46 CA = 51.703(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.7939e-01
A46 CB = 23.796(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.1333e-03
A46 H = 8.551(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.5855e-01
A46 HA = 4.414(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.1387e-01
A46 HB = 1.326(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.2899e-01
A46 N = 120.067(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.9263e-01
N47 C = 174.931(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.9648e-01
N47 CA = 52.802(D), Expected = 53.43, Std = 1.9400, ChiSquare = 7.4616e-01
N47 CB = 40.675(D), Expected = 38.66, Std = 1.7800, ChiSquare = 2.5762e-01
N47 CG = 174.300(D), Expected = 176.61, Std = 1.3300, ChiSquare = 8.2415e-02
N47 H = 9.112(D), Expected = 8.37, Std = 0.6500, ChiSquare = 2.5365e-01
N47 HA = 5.622(D), Expected = 4.70, Std = 0.3900, ChiSquare = 1.8074e-02
N47 HB2 = 2.221(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.8579e-02
N47 HB3 = 2.015(D), Expected = 2.78, Std = 0.3400, ChiSquare = 2.4449e-02
N47 HD21 = 7.803(D), Expected = 7.27, Std = 0.5200, ChiSquare = 3.0536e-01
N47 HD22 = 7.232(D), Expected = 7.20, Std = 0.5200, ChiSquare = 9.5093e-01
N47 N = 119.540(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.2609e-01
N47 ND2 = 115.595(D), Expected = 112.83, Std = 2.6000, ChiSquare = 2.8757e-01
V48 C = 172.724(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.4399e-01
V48 CA = 59.579(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.3994e-01
V48 CB = 35.724(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.0867e-01
V48 CG1 = 20.867(D), Expected = 21.38, Std = 1.5300, ChiSquare = 7.3740e-01
V48 CG2 = 22.440(D), Expected = 21.31, Std = 1.7600, ChiSquare = 5.2084e-01
V48 H = 9.647(D), Expected = 8.29, Std = 0.7100, ChiSquare = 5.5970e-02
V48 HA = 4.886(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.0278e-01
V48 HB = 1.630(D), Expected = 1.99, Std = 0.3300, ChiSquare = 2.7531e-01
V48 HG1 = 0.673(D), Expected = 0.84, Std = 0.2700, ChiSquare = 5.3623e-01
V48 HG2 = 0.644(D), Expected = 0.83, Std = 0.2900, ChiSquare = 5.2128e-01
V48 N = 121.149(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.7925e-01
L49 C = 175.736(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.5490e-01
L49 CA = 54.423(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.7876e-01
L49 CB = 42.663(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.7483e-01
L49 CG = 27.301(D), Expected = 26.77, Std = 1.2500, ChiSquare = 6.7098e-01
L49 CD1 = 25.452(D), Expected = 24.73, Std = 1.7100, ChiSquare = 6.7286e-01
L49 CD2 = 25.016(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.0683e-01
L49 H = 8.201(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.7668e-01
L49 HA = 4.681(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4244e-01
L49 HB2 = 1.684(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.7381e-01
L49 HB3 = 1.290(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.3670e-01
L49 HG = 1.342(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.4851e-01
L49 HD1 = 0.780(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01
L49 HD2 = 0.779(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.4590e-01
L49 N = 129.056(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.2110e-02
I50 C = 176.176(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.5514e-01
I50 CA = 60.536(D), Expected = 61.59, Std = 2.7800, ChiSquare = 7.0459e-01
I50 CB = 39.839(D), Expected = 38.58, Std = 2.0900, ChiSquare = 5.4691e-01
I50 CG1 = 26.893(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.4420e-01
I50 CG2 = 18.261(D), Expected = 17.36, Std = 1.6000, ChiSquare = 5.7335e-01
I50 CD1 = 13.851(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.1740e-01
I50 H = 8.609(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.2304e-01
I50 HA = 4.475(D), Expected = 4.20, Std = 0.5600, ChiSquare = 6.2338e-01
I50 HB = 1.920(D), Expected = 1.80, Std = 0.3100, ChiSquare = 6.9868e-01
I50 HG2 = 0.792(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.7799e-01
I50 HG12 = 1.337(D), Expected = 1.30, Std = 0.4000, ChiSquare = 9.2630e-01
I50 HG13 = 1.037(D), Expected = 1.24, Std = 0.4000, ChiSquare = 6.1180e-01
I50 HD1 = 0.726(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.3094e-01
I50 N = 123.184(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.3718e-01
G51 C = 173.971(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.7163e-01
G51 CA = 45.430(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.4386e-01
G51 H = 8.410(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.2464e-01
G51 HA2 = 4.054(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.9486e-01
G51 HA3 = 3.891(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.2233e-01
G51 N = 110.153(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.5483e-01
Q52 C = 176.826(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.2396e-01
Q52 CA = 56.714(D), Expected = 56.62, Std = 2.1900, ChiSquare = 9.6576e-01
Q52 CB = 27.815(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.1422e-01
Q52 CG = 33.875(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.8794e-01
Q52 CD = 180.500(D), Expected = 179.68, Std = 1.1700, ChiSquare = 4.8339e-01
Q52 H = 8.844(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.1420e-01
Q52 HA = 4.183(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.2552e-01
Q52 HB2 = 2.141(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.4518e-01
Q52 HB3 = 2.056(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.5600e-01
Q52 HG2 = 2.354(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.0667e-01
Q52 HG3 = 2.354(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.0667e-01
Q52 HE21 = 7.633(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.1416e-01
Q52 HE22 = 6.900(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.2864e-01
Q52 N = 121.039(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.8020e-01
Q52 NE2 = 112.944(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.0624e-01
G53 C = 173.570(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.0857e-01
G53 CA = 45.884(D), Expected = 45.33, Std = 1.4200, ChiSquare = 6.9643e-01
G53 H = 8.493(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.3620e-01
G53 HA2 = 4.089(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.2822e-01
G53 HA3 = 3.716(D), Expected = 3.93, Std = 0.4000, ChiSquare = 5.9265e-01
G53 N = 110.161(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.5334e-01
D54 C = 173.563(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.0773e-01
D54 CA = 53.911(D), Expected = 54.52, Std = 2.1000, ChiSquare = 7.7182e-01
D54 CB = 41.894(D), Expected = 40.70, Std = 1.6700, ChiSquare = 4.7463e-01
D54 H = 7.877(D), Expected = 8.33, Std = 0.5700, ChiSquare = 4.2677e-01
D54 HA = 4.803(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.3356e-01
D54 HB2 = 2.571(D), Expected = 2.74, Std = 0.2900, ChiSquare = 5.6006e-01
D54 HB3 = 2.359(D), Expected = 2.70, Std = 0.2900, ChiSquare = 2.3965e-01
D54 N = 121.816(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.9597e-01
V55 C = 176.189(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.0583e-01
V55 CA = 61.021(D), Expected = 62.48, Std = 3.0400, ChiSquare = 6.3127e-01
V55 CB = 33.757(D), Expected = 32.66, Std = 1.9100, ChiSquare = 5.6573e-01
V55 CG1 = 23.196(D), Expected = 21.38, Std = 1.5300, ChiSquare = 2.3526e-01
V55 CG2 = 21.955(D), Expected = 21.31, Std = 1.7600, ChiSquare = 7.1401e-01
V55 H = 8.290(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.0000e+00
V55 HA = 5.003(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.3915e-01
V55 HB = 1.852(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.7581e-01
V55 HG1 = 0.710(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.3017e-01
V55 HG2 = 0.834(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.8900e-01
V55 N = 123.045(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.8308e-01
V56 C = 172.946(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.7646e-01
V56 CA = 58.597(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.0150e-01
V56 CB = 35.215(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.8100e-01
V56 CG1 = 22.413(D), Expected = 21.38, Std = 1.5300, ChiSquare = 4.9957e-01
V56 CG2 = 18.586(D), Expected = 21.31, Std = 1.7600, ChiSquare = 1.2169e-01
V56 H = 8.623(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.3906e-01
V56 HA = 4.829(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.4052e-01
V56 HB = 2.248(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.3432e-01
V56 HG1 = 0.809(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.0859e-01
V56 HG2 = 0.709(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7650e-01
V56 N = 119.848(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.1321e-01
L57 C = 176.447(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.0240e-01
L57 CA = 54.289(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.3800e-01
L57 CB = 43.416(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.7387e-01
L57 CG = 27.186(D), Expected = 26.77, Std = 1.2500, ChiSquare = 7.3929e-01
L57 CD1 = 23.779(D), Expected = 24.73, Std = 1.7100, ChiSquare = 5.7811e-01
L57 CD2 = 23.779(D), Expected = 24.10, Std = 1.7800, ChiSquare = 8.5689e-01
L57 H = 8.267(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.4236e-01
L57 HA = 4.835(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.7319e-01
L57 HB2 = 1.407(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.1190e-01
L57 HB3 = 1.361(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.6154e-01
L57 HG = 0.790(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.3043e-02
L57 HD1 = 0.569(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5661e-01
L57 HD2 = 0.569(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.9515e-01
L57 N = 124.302(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.6833e-01
V58 C = 174.229(D), Expected = 175.69, Std = 2.0300, ChiSquare = 4.7171e-01
V58 CA = 58.200(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.5916e-01
V58 CB = 36.529(D), Expected = 32.66, Std = 1.9100, ChiSquare = 4.2800e-02
V58 CG1 = 22.470(D), Expected = 21.38, Std = 1.5300, ChiSquare = 4.7621e-01
V58 CG2 = 19.038(D), Expected = 21.31, Std = 1.7600, ChiSquare = 1.9673e-01
V58 H = 9.233(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.8412e-01
V58 HA = 5.626(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.0113e-02
V58 HB = 2.145(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.3857e-01
V58 HG1 = 0.761(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6983e-01
V58 HG2 = 0.602(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.3175e-01
V58 N = 119.408(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.4518e-01
M59 C = 175.478(D), Expected = 176.30, Std = 2.1300, ChiSquare = 6.9956e-01
M59 CA = 53.890(D), Expected = 56.16, Std = 2.3400, ChiSquare = 3.3200e-01
M59 CB = 38.290(D), Expected = 32.90, Std = 2.2300, ChiSquare = 1.5647e-02
M59 CG = 30.320(D), Expected = 32.07, Std = 1.4500, ChiSquare = 2.2747e-01
M59 CE = 17.160(D), Expected = 17.21, Std = 3.4200, ChiSquare = 9.8834e-01
M59 H = 8.569(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.0655e-01
M59 HA = 5.160(D), Expected = 4.39, Std = 0.4600, ChiSquare = 9.4148e-02
M59 HB2 = 1.878(D), Expected = 2.03, Std = 0.3800, ChiSquare = 6.8916e-01
M59 HB3 = 1.878(D), Expected = 2.01, Std = 0.3600, ChiSquare = 7.1387e-01
M59 HG2 = 2.291(D), Expected = 2.44, Std = 0.3600, ChiSquare = 6.7896e-01
M59 HG3 = 2.164(D), Expected = 2.41, Std = 0.4000, ChiSquare = 5.3855e-01
M59 HE = 2.050(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.8602e-01
M59 N = 115.458(D), Expected = 120.10, Std = 3.8800, ChiSquare = 2.3154e-01
K60 C = 176.557(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.6226e-01
K60 CA = 57.500(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.6927e-01
K60 CB = 32.287(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.7271e-01
K60 CG = 25.545(D), Expected = 24.91, Std = 1.3100, ChiSquare = 6.2787e-01
K60 CD = 29.297(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.0994e-01
K60 CE = 42.564(D), Expected = 41.78, Std = 0.9800, ChiSquare = 4.2371e-01
K60 H = 8.958(D), Expected = 8.22, Std = 0.6400, ChiSquare = 2.4886e-01
K60 HA = 3.670(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.7524e-01
K60 HB2 = 1.966(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.8143e-01
K60 HB3 = 1.409(D), Expected = 1.78, Std = 0.2600, ChiSquare = 1.5360e-01
K60 HG2 = 1.190(D), Expected = 1.38, Std = 0.2700, ChiSquare = 4.8162e-01
K60 HG3 = 0.784(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.3312e-02
K60 HD2 = 1.367(D), Expected = 1.61, Std = 0.2500, ChiSquare = 3.3105e-01
K60 HD3 = 1.289(D), Expected = 1.61, Std = 0.2500, ChiSquare = 1.9914e-01
K60 HE2 = 2.861(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.3009e-01
K60 HE3 = 2.861(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.3009e-01
K60 N = 127.418(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.2785e-01
R61 C = 176.179(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.8552e-01
R61 CA = 57.399(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.5220e-01
R61 CB = 31.224(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.5000e-01
R61 CG = 28.707(D), Expected = 27.31, Std = 1.6500, ChiSquare = 3.9718e-01
R61 CD = 43.587(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.5796e-01
R61 H = 7.942(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.1942e-01
R61 HA = 4.045(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0910e-01
R61 HB2 = 1.728(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.2476e-01
R61 HB3 = 1.427(D), Expected = 1.78, Std = 0.2800, ChiSquare = 2.0741e-01
R61 HG2 = 1.534(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.6472e-01
R61 HG3 = 1.362(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.1943e-01
R61 HD2 = 3.122(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.7225e-01
R61 HD3 = 3.008(D), Expected = 3.13, Std = 0.2200, ChiSquare = 5.7921e-01
R61 N = 126.489(D), Expected = 120.61, Std = 3.9000, ChiSquare = 1.3170e-01
K62 C = 176.200(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.9908e-01
K62 CA = 56.989(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.4720e-01
K62 CB = 33.540(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.0568e-01
K62 CG = 25.437(D), Expected = 24.91, Std = 1.3100, ChiSquare = 6.8747e-01
K62 CD = 29.514(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.9746e-01
K62 CE = 42.088(D), Expected = 41.78, Std = 0.9800, ChiSquare = 7.5330e-01
K62 H = 8.586(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.6741e-01
K62 HA = 4.151(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.7437e-01
K62 HB2 = 1.830(D), Expected = 1.79, Std = 0.2500, ChiSquare = 8.7288e-01
K62 HB3 = 1.728(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.4148e-01
K62 HG2 = 1.435(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.3859e-01
K62 HG3 = 1.348(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.3953e-01
K62 HD2 = 1.646(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.8550e-01
K62 HD3 = 1.646(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.8550e-01
K62 HE2 = 2.956(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.9657e-01
K62 HE3 = 2.956(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.9657e-01
K62 N = 122.001(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.3787e-01
R63 C = 175.130(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.2894e-01
R63 CA = 55.900(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.6307e-01
R63 CB = 31.309(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.1387e-01
R63 CG = 27.065(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.8196e-01
R63 CD = 43.455(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.4690e-01
R63 H = 8.200(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.4685e-01
R63 HA = 4.317(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.1493e-01
R63 HB2 = 1.816(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.2602e-01
R63 HB3 = 1.753(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.2318e-01
R63 HG2 = 1.596(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.5275e-01
R63 HG3 = 1.596(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.5275e-01
R63 HD2 = 3.162(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.8935e-01
R63 HD3 = 3.162(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.8435e-01
R63 N = 121.310(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.5756e-01
D64 C = 180.961(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.0135e-02
D64 CA = 56.993(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.3895e-01
D64 H = 8.136(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.3359e-01
D64 HA = 4.276(D), Expected = 4.61, Std = 0.3100, ChiSquare = 2.8129e-01
D64 N = 128.063(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.0819e-02
S65 C = 174.740(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.0338e-01
S65 CA = 58.597(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.8984e-01
S65 CB = 63.777(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.8831e-01
S65 HA = 4.435(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.6154e-01
S65 HB2 = 3.945(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.2265e-01
S65 HB3 = 3.945(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.0883e-01
S66 C = 174.480(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.7694e-01
S66 CA = 58.955(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.5589e-01
S66 CB = 63.932(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.3300e-01
S66 H = 8.550(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.7496e-01
S66 HA = 4.406(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.0889e-01
S66 HB2 = 3.859(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.4227e-01
S66 HB3 = 3.859(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.7169e-01
S66 N = 118.440(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.8798e-01
I67 C = 176.401(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.6574e-01
I67 CA = 61.444(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.5812e-01
I67 CB = 38.800(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.1617e-01
I67 CG1 = 27.366(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.0257e-01
I67 CG2 = 17.576(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.9261e-01
I67 CD1 = 12.954(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.1130e-01
I67 H = 8.045(D), Expected = 8.26, Std = 0.7100, ChiSquare = 7.6203e-01
I67 HA = 4.175(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.6439e-01
I67 HB = 1.884(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.8642e-01
I67 HG2 = 0.872(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.0392e-01
I67 HG12 = 1.450(D), Expected = 1.30, Std = 0.4000, ChiSquare = 7.0766e-01
I67 HG13 = 1.170(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.6108e-01
I67 HD1 = 0.839(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4313e-01
I67 N = 122.128(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.1093e-01
L68 C = 177.765(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.0366e-01
L68 CA = 55.338(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8773e-01
L68 CB = 42.263(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.5413e-01
L68 CG = 27.039(D), Expected = 26.77, Std = 1.2500, ChiSquare = 8.2961e-01
L68 CD1 = 25.060(D), Expected = 24.73, Std = 1.7100, ChiSquare = 8.4697e-01
L68 CD2 = 23.379(D), Expected = 24.10, Std = 1.7800, ChiSquare = 6.8544e-01
L68 H = 8.333(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.6199e-01
L68 HA = 4.449(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8372e-01
L68 HB2 = 1.681(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.8076e-01
L68 HB3 = 1.590(D), Expected = 1.57, Std = 0.3600, ChiSquare = 9.5570e-01
L68 HG = 1.638(D), Expected = 1.54, Std = 0.3300, ChiSquare = 7.6649e-01
L68 HD1 = 0.925(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6592e-01
L68 HD2 = 0.860(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.2098e-01
L68 N = 125.944(D), Expected = 121.98, Std = 4.0700, ChiSquare = 3.3008e-01
T69 C = 174.646(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.7961e-01
T69 CA = 61.979(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.4987e-01
T69 CB = 69.914(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.7195e-01
T69 CG2 = 21.619(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.9753e-01
T69 H = 8.137(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.3014e-01
T69 HA = 4.301(D), Expected = 4.48, Std = 0.5000, ChiSquare = 7.2034e-01
T69 HB = 4.278(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.7037e-01
T69 HG2 = 1.199(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.8922e-01
T69 N = 114.474(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.0818e-01
D70 C = 176.804(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.2385e-01
D70 CA = 54.788(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.9845e-01
D70 CB = 41.104(D), Expected = 40.70, Std = 1.6700, ChiSquare = 8.0885e-01
D70 H = 8.434(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.5522e-01
D70 HA = 4.629(D), Expected = 4.61, Std = 0.3100, ChiSquare = 9.5113e-01
D70 HB2 = 2.732(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.7799e-01
D70 HB3 = 2.697(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.9175e-01
D70 N = 122.781(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.2531e-01
S71 C = 175.292(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.5960e-01
S71 CA = 59.228(D), Expected = 58.57, Std = 2.1200, ChiSquare = 7.5627e-01
S71 CB = 63.537(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.6696e-01
S71 H = 8.363(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.0627e-01
S71 HA = 4.393(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.8555e-01
S71 HB2 = 3.945(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.2265e-01
S71 HB3 = 3.883(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.6655e-01
S71 N = 116.322(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.9556e-01
Q72 C = 176.773(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.4507e-01
Q72 CA = 56.552(D), Expected = 56.62, Std = 2.1900, ChiSquare = 9.7523e-01
Q72 CB = 29.295(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.2115e-01
Q72 CG = 34.092(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.3523e-01
Q72 CD = 180.630(D), Expected = 179.68, Std = 1.1700, ChiSquare = 4.1681e-01
Q72 H = 8.446(D), Expected = 8.22, Std = 0.6200, ChiSquare = 7.1547e-01
Q72 HA = 4.365(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.4682e-01
Q72 HB2 = 2.171(D), Expected = 2.05, Std = 0.2800, ChiSquare = 6.6564e-01
Q72 HB3 = 2.093(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.5499e-01
Q72 HG2 = 2.417(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.3802e-01
Q72 HG3 = 2.386(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1997e-01
Q72 HE21 = 7.646(D), Expected = 7.17, Std = 0.4600, ChiSquare = 3.0077e-01
Q72 HE22 = 6.900(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.2864e-01
Q72 N = 121.917(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.1848e-01
Q72 NE2 = 112.886(D), Expected = 111.81, Std = 2.2000, ChiSquare = 6.2478e-01
T73 C = 174.795(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.1373e-01
T73 CA = 62.727(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.3200e-01
T73 CB = 69.617(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.8921e-01
T73 CG2 = 21.731(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.3417e-01
T73 H = 8.131(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.2261e-01
T73 HA = 4.234(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.2272e-01
T73 HB = 4.244(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.4148e-01
T73 HG2 = 1.225(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1643e-01
T73 N = 114.835(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.6400e-01
A74 C = 178.300(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.1859e-01
A74 CA = 53.251(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.6477e-01
A74 CB = 19.176(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.8140e-01
A74 H = 8.301(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6632e-01
A74 HA = 4.330(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.6763e-01
A74 HB = 1.427(D), Expected = 1.38, Std = 0.2500, ChiSquare = 8.5088e-01
A74 N = 126.111(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.3619e-01
T75 C = 174.787(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.1726e-01
T75 CA = 62.665(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.4983e-01
T75 CB = 69.704(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.6997e-01
T75 CG2 = 21.725(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.3754e-01
T75 H = 8.097(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.8022e-01
T75 HA = 4.238(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.2839e-01
T75 HB = 4.202(D), Expected = 4.17, Std = 0.3700, ChiSquare = 9.3108e-01
T75 HG2 = 1.225(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.1643e-01
T75 N = 113.611(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.7912e-01
K76 C = 176.574(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.5565e-01
K76 CA = 56.798(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.8511e-01
K76 CB = 32.951(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.4868e-01
K76 CG = 24.923(D), Expected = 24.91, Std = 1.3100, ChiSquare = 9.9208e-01
K76 CD = 29.189(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.6857e-01
K76 CE = 42.220(D), Expected = 41.78, Std = 0.9800, ChiSquare = 6.5345e-01
K76 H = 8.256(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.5514e-01
K76 HA = 4.261(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.6632e-01
K76 HB2 = 1.845(D), Expected = 1.79, Std = 0.2500, ChiSquare = 8.2587e-01
K76 HB3 = 1.785(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.8466e-01
K76 HG2 = 1.473(D), Expected = 1.38, Std = 0.2700, ChiSquare = 7.3051e-01
K76 HG3 = 1.414(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.7940e-01
K76 HD2 = 1.673(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.0104e-01
K76 HD3 = 1.673(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.0104e-01
K76 HE2 = 2.968(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01
K76 HE3 = 2.968(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01
K76 N = 123.922(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.0157e-01
R77 C = 176.508(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.9335e-01
R77 CA = 56.406(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.2141e-01
R77 CB = 30.846(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.1631e-01
R77 CG = 27.252(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.7196e-01
R77 CD = 43.440(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.5725e-01
R77 H = 8.299(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.2167e-01
R77 HA = 4.314(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.2034e-01
R77 HB2 = 1.814(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.3169e-01
R77 HB3 = 1.748(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.0901e-01
R77 HG2 = 1.639(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.2703e-01
R77 HG3 = 1.572(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7636e-01
R77 HD2 = 3.182(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.2113e-01
R77 HD3 = 3.182(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.1315e-01
R77 N = 122.358(D), Expected = 120.61, Std = 3.9000, ChiSquare = 6.5400e-01
I78 C = 176.290(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.0954e-01
I78 CA = 61.409(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.4809e-01
I78 CB = 38.678(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.6260e-01
I78 CG1 = 27.555(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.6734e-01
I78 CG2 = 17.630(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.6599e-01
I78 CD1 = 12.954(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.1130e-01
I78 H = 8.215(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.4946e-01
I78 HA = 4.112(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.7513e-01
I78 HB = 1.863(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.3896e-01
I78 HG2 = 0.873(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.0125e-01
I78 HG12 = 1.501(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.1532e-01
I78 HG13 = 1.192(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.0448e-01
I78 HD1 = 0.839(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4313e-01
I78 N = 122.679(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.1918e-01
R79 C = 176.171(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.8259e-01
R79 CA = 56.222(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.6259e-01
R79 CB = 30.842(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.1810e-01
R79 CG = 27.290(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.9033e-01
R79 CD = 43.391(D), Expected = 43.10, Std = 1.1000, ChiSquare = 7.9136e-01
R79 H = 8.417(D), Expected = 8.24, Std = 0.6000, ChiSquare = 7.6799e-01
R79 HA = 4.329(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.9333e-01
R79 HB2 = 1.815(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.2886e-01
R79 HB3 = 1.766(D), Expected = 1.78, Std = 0.2800, ChiSquare = 9.6012e-01
R79 HG2 = 1.626(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.6472e-01
R79 HG3 = 1.580(D), Expected = 1.58, Std = 0.2700, ChiSquare = 1.0000e+00
R79 HD2 = 3.180(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.2790e-01
R79 HD3 = 3.180(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.2021e-01
R79 N = 125.176(D), Expected = 120.61, Std = 3.9000, ChiSquare = 2.4169e-01
M80 C = 175.754(D), Expected = 176.30, Std = 2.1300, ChiSquare = 7.9769e-01
M80 CA = 55.338(D), Expected = 56.16, Std = 2.3400, ChiSquare = 7.2538e-01
M80 CB = 33.079(D), Expected = 32.90, Std = 2.2300, ChiSquare = 9.3602e-01
M80 CG = 32.000(D), Expected = 32.07, Std = 1.4500, ChiSquare = 9.6150e-01
M80 CE = 16.968(D), Expected = 17.21, Std = 3.4200, ChiSquare = 9.4359e-01
M80 H = 8.404(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.1033e-01
M80 HA = 4.429(D), Expected = 4.39, Std = 0.4600, ChiSquare = 9.3243e-01
M80 HB2 = 2.084(D), Expected = 2.03, Std = 0.3800, ChiSquare = 8.8700e-01
M80 HB3 = 2.003(D), Expected = 2.01, Std = 0.3600, ChiSquare = 9.8449e-01
M80 HG2 = 2.626(D), Expected = 2.44, Std = 0.3600, ChiSquare = 6.0539e-01
M80 HG3 = 2.550(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.2634e-01
M80 HE = 2.097(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.1408e-01
M80 N = 122.225(D), Expected = 120.10, Std = 3.8800, ChiSquare = 5.8391e-01
A81 C = 177.389(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.5046e-01
A81 CA = 52.443(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.2780e-01
A81 CB = 19.358(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.0447e-01
A81 H = 8.313(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5062e-01
A81 HA = 4.346(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.3776e-01
A81 HB = 1.398(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.4260e-01
A81 N = 125.584(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.2464e-01
I82 C = 175.303(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.9091e-01
I82 CA = 61.236(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.9867e-01
I82 CB = 38.938(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.6399e-01
I82 CG1 = 27.052(D), Expected = 27.65, Std = 2.3200, ChiSquare = 7.9659e-01
I82 CG2 = 17.600(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.8076e-01
I82 CD1 = 13.110(D), Expected = 13.41, Std = 1.9100, ChiSquare = 8.7519e-01
I82 H = 8.170(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.9913e-01
I82 HA = 4.183(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.7578e-01
I82 HB = 1.888(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.7651e-01
I82 HG2 = 0.898(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.3541e-01
I82 HG12 = 1.468(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.7449e-01
I82 HG13 = 1.171(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.6304e-01
I82 HD1 = 0.839(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4313e-01
I82 N = 119.935(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.2427e-01
N83 C = 179.478(D), Expected = 175.16, Std = 1.7600, ChiSquare = 1.4151e-02
N83 CA = 54.765(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.9136e-01
N83 CB = 40.495(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.0259e-01
N83 CG = 178.220(D), Expected = 176.61, Std = 1.3300, ChiSquare = 2.2608e-01
N83 H = 8.038(D), Expected = 8.37, Std = 0.6500, ChiSquare = 6.0951e-01
N83 HA = 4.465(D), Expected = 4.70, Std = 0.3900, ChiSquare = 5.4680e-01
N83 HB2 = 2.739(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.5761e-01
N83 HB3 = 2.681(D), Expected = 2.78, Std = 0.3400, ChiSquare = 7.7092e-01
N83 HD21 = 7.570(D), Expected = 7.27, Std = 0.5200, ChiSquare = 5.6399e-01
N83 HD22 = 6.845(D), Expected = 7.20, Std = 0.5200, ChiSquare = 4.9480e-01
N83 N = 127.510(D), Expected = 119.13, Std = 4.4200, ChiSquare = 5.7970e-02
N83 ND2 = 113.178(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.9352e-01