Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.H1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Indeterminable N Shifts: Anomalous PRTL>> W 0.61 H 0.38 C Shift Assignments>> C :: 168.5(S) CA :: 53.9(D) CB :: 27.6(D) CG :: 127.6(D) CD2 :: 119.4(D) CE1 :: 135.4(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) N Shift Assignments>> N :: 38.7(A) ND1 :: 180.4(D) NE2 :: 174.1(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 171.0(D) CA :: 56.2(D) CB :: 63.3(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) N Shift Assignments>> N :: 118.6(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Q3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> Q 0.99 C Shift Assignments>> C :: 172.0(D) CA :: 53.6(D) CB :: 30.5(D) CG :: 32.0(D) CD :: 179.2(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) N Shift Assignments>> N :: 122.3(D) NE2 :: 107.1(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> R 0.34 L 0.31 G 0.18 D 0.05 F 0.05 Y 0.02 K 0.01 C Shift Assignments>> C :: 170.5(D) CA :: 43.8(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) N Shift Assignments>> N :: 111.3(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> T 0.89 A 0.05 S 0.04 C Shift Assignments>> C :: 170.2(D) CA :: 58.4(D) CB :: 68.1(D) CG2 :: 20.7(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) N Shift Assignments>> N :: 115.8(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> F 0.98 G 0.01 C Shift Assignments>> C :: 172.0(D) CA :: 55.0(D) CB :: 41.0(D) CG :: 136.6(D) CD1 :: 129.1(D) CD2 :: 129.1(D) CE1 :: 130.2(D) CE2 :: 130.2(D) CZ :: 128.1(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) N Shift Assignments>> N :: 126.2(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Indeterminable N Shifts: Duplicate PRTL>> A 0.6 T 0.39 C Shift Assignments>> C :: 169.1(D) CA :: 60.0(D) CB :: 71.6(D) CG2 :: 17.4(S) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) N Shift Assignments>> N :: 124.0(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 171.1(D) CA :: 54.8(D) CB :: 65.0(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) N Shift Assignments>> N :: 117.0(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> N 0.94 G 0.03 D 0.02 C Shift Assignments>> C :: 172.0(D) CA :: 49.5(D) CB :: 38.8(D) CG :: 174.4(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) N Shift Assignments>> N :: 121.5(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Y10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 172.0(D) CA :: 54.8(D) CB :: 40.1(D) CG :: 129.5(D) CD1 :: 130.6(D) CD2 :: 130.6(D) CE1 :: 116.1(D) CE2 :: 116.1(D) CZ :: 154.8(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) N Shift Assignments>> N :: 130.0(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 169.7(D) CA :: 54.7(D) CB :: 64.5(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) N Shift Assignments>> N :: 122.2(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> K 0.52 A 0.46 R 0.01 C Shift Assignments>> C :: 171.8(D) CA :: 53.6(D) CB :: 34.9(D) CG :: 23.3(D) CD :: 27.8(D) CE :: 40.4(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) N Shift Assignments>> N :: 124.0(D) NZ :: 33.7(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 172.2(D) CA :: 54.6(D) CB :: 39.3(D) CG :: 128.4(D) CD1 :: 130.9(D) CD2 :: 130.9(D) CE1 :: 116.0(D) CE2 :: 116.0(D) CZ :: 155.5(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) N Shift Assignments>> N :: 125.3(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> L 0.76 G 0.16 A 0.06 C Shift Assignments>> C :: 173.6(D) CA :: 52.9(D) CB :: 43.4(D) CG :: 25.9(D) CD1 :: 23.6(D) CD2 :: 23.4(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) N Shift Assignments>> N :: 127.7(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> N 0.77 D 0.21 C Shift Assignments>> C :: 171.9(D) CA :: 51.1(D) CB :: 41.1(D) CG :: 175.4(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) N Shift Assignments>> N :: 120.9(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 171.9(D) CA :: 55.2(D) CB :: 64.4(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) N Shift Assignments>> N :: 116.8(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> R 0.92 G 0.06 C Shift Assignments>> C :: 173.4(D) CA :: 53.0(D) CB :: 32.5(D) CG :: 25.6(D) CD :: 42.1(D) CZ :: 158.3(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) N Shift Assignments>> N :: 126.3(D) NE :: 85.6(D) NH1 :: 72.5(D) NH2 :: 72.5(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> R 0.95 G 0.04 C Shift Assignments>> C :: 172.0(D) CA :: 53.2(D) CB :: 32.9(D) CG :: 26.2(D) CD :: 42.0(D) CZ :: 158.3(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) N Shift Assignments>> N :: 127.5(D) NE :: 85.6(D) NH1 :: 72.5(D) NH2 :: 72.5(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> A 0.95 G 0.03 M 0.01 C Shift Assignments>> C :: 174.1(D) CA :: 49.2(D) CB :: 19.9(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) N Shift Assignments>> N :: 128.9(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> Q 0.99 C Shift Assignments>> C :: 171.3(D) CA :: 53.0(D) CB :: 30.3(D) CG :: 32.0(D) CD :: 178.9(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) N Shift Assignments>> N :: 120.8(D) NE2 :: 112.4(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> N 0.92 D 0.07 C Shift Assignments>> C :: 171.6(D) CA :: 50.7(D) CB :: 40.0(D) CG :: 174.2(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) N Shift Assignments>> N :: 124.5(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> F 0.92 G 0.07 C Shift Assignments>> C :: 172.9(D) CA :: 50.4(D) CB :: 41.4(D) CG :: 137.1(D) CD1 :: 130.4(D) CD2 :: 130.4(D) CE1 :: 129.0(D) CE2 :: 129.0(D) CZ :: 127.8(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) N Shift Assignments>> N :: 130.2(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> V 0.86 A 0.13 C Shift Assignments>> C :: 170.8(D) CA :: 58.2(D) CB :: 34.0(D) CG1 :: 20.4(D) CG2 :: 19.0(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) N Shift Assignments>> N :: 128.9(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> Q 0.91 N 0.08 C Shift Assignments>> C :: 171.1(D) CA :: 52.6(D) CB :: 31.8(D) CG :: 33.7(D) CD :: 178.4(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) N Shift Assignments>> N :: 125.1(D) NE2 :: 108.3(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> W 0.69 H 0.3 C Shift Assignments>> C :: 170.9(D) CA :: 52.7(D) CB :: 31.5(D) CG :: 109.2(D) CD1 :: 122.8(D) CD2 :: 130.6(D) CE2 :: 136.0(D) CE3 :: 117.7(D) CZ2 :: 111.0(D) CZ3 :: 119.4(D) CH2 :: 121.7(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) N Shift Assignments>> N :: 122.0(D) NE1 :: 129.4(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> A 0.56 L 0.42 C Shift Assignments>> C :: 174.2(D) CA :: 52.0(D) CB :: 41.7(D) CG :: 26.2(D) CD1 :: 23.9(D) CD2 :: 21.3(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) N Shift Assignments>> N :: 118.3(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> M 0.79 A 0.2 C Shift Assignments>> C :: 172.8(D) CA :: 53.2(D) CB :: 34.2(D) CG :: 30.7(D) CE :: 14.8(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) N Shift Assignments>> N :: 121.4(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> N 0.9 D 0.09 C Shift Assignments>> C :: 172.3(D) CA :: 51.0(D) CB :: 39.8(D) CG :: 175.1(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) N Shift Assignments>> N :: 116.4(D) ND2 :: 113.6(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.7(D) CA :: 60.1(D) CB :: 68.5(D) CG2 :: 20.9(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) N Shift Assignments>> N :: 114.7(D) Ave N Shift Values>> N :: 115.42(4.75) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 27 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 29 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 29 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 151 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 42 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.H1 C = 168.5(S), Expected = 175.25, Std = 1.9700, ChiSquare = 6.1165e-04 1.H1 CA = 53.9(D), Expected = 56.52, Std = 2.3100, ChiSquare = 2.5671e-01 1.H1 CB = 27.6(D), Expected = 30.24, Std = 2.0700, ChiSquare = 2.0218e-01 1.H1 CG = 127.6(D), Expected = 131.52, Std = 3.2700, ChiSquare = 2.3061e-01 1.H1 CD2 = 119.4(D), Expected = 120.49, Std = 3.4200, ChiSquare = 7.4994e-01 1.H1 CE1 = 135.4(D), Expected = 137.71, Std = 2.1200, ChiSquare = 2.7588e-01 1.H1 N = 38.7(A), Expected = 119.69, Std = 4.0000, ChiSquare = 0.0000e+00 1.H1 ND1 = 180.4(D), Expected = 195.02, Std = 18.5100, ChiSquare = 4.2962e-01 1.H1 NE2 = 174.1(D), Expected = 182.41, Std = 14.4000, ChiSquare = 5.6388e-01 1.S2 C = 171.0(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.5322e-02 1.S2 CA = 56.2(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.2346e-01 1.S2 CB = 63.3(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.3549e-01 1.S2 N = 118.6(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.0984e-01 1.Q3 C = 172.0(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7087e-02 1.Q3 CA = 53.6(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.6518e-01 1.Q3 CB = 30.5(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.7166e-01 1.Q3 CG = 32.0(D), Expected = 33.76, Std = 1.1100, ChiSquare = 1.1283e-01 1.Q3 CD = 179.2(D), Expected = 179.69, Std = 1.2900, ChiSquare = 7.0406e-01 1.Q3 N = 122.3(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.0321e-01 1.Q3 NE2 = 107.1(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.5498e-03 1.G4 C = 170.5(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.3045e-02 1.G4 CA = 43.8(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4739e-01 1.G4 N = 111.3(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.7362e-01 1.T5 C = 170.2(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3667e-02 1.T5 CA = 58.4(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.4024e-01 1.T5 CB = 68.1(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.1731e-01 1.T5 CG2 = 20.7(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.4382e-01 1.T5 N = 115.8(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.3624e-01 1.F6 C = 172.0(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.5689e-02 1.F6 CA = 55.0(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.3074e-01 1.F6 CB = 41.0(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.2892e-01 1.F6 CG = 136.6(D), Expected = 138.41, Std = 2.0400, ChiSquare = 3.7494e-01 1.F6 CD1 = 129.1(D), Expected = 131.58, Std = 1.1800, ChiSquare = 3.5580e-02 1.F6 CD2 = 129.1(D), Expected = 131.63, Std = 1.1200, ChiSquare = 2.3888e-02 1.F6 CE1 = 130.2(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.9483e-01 1.F6 CE2 = 130.2(D), Expected = 130.76, Std = 1.1300, ChiSquare = 6.2019e-01 1.F6 CZ = 128.1(D), Expected = 129.21, Std = 1.4300, ChiSquare = 4.3762e-01 1.F6 N = 126.2(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.6895e-01 1.T7 C = 169.1(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.9954e-03 1.T7 CA = 60.0(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.9137e-01 1.T7 CB = 71.6(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.5128e-01 1.T7 CG2 = 17.4(S), Expected = 21.55, Std = 1.1100, ChiSquare = 1.8495e-04 1.T7 N = 124.0(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.0869e-02 1.S8 C = 171.1(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.0706e-02 1.S8 CA = 54.8(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.8262e-02 1.S8 CB = 65.0(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.1747e-01 1.S8 N = 117.0(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3793e-01 1.D9 C = 172.0(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.1927e-02 1.D9 CA = 49.5(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.0569e-02 1.D9 CB = 38.8(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.9916e-01 1.D9 CG = 174.4(D), Expected = 179.17, Std = 1.7900, ChiSquare = 7.7033e-03 1.D9 N = 121.5(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.2571e-01 1.Y10 C = 172.0(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.7536e-02 1.Y10 CA = 54.8(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.8461e-01 1.Y10 CB = 40.1(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.1802e-01 1.Y10 CG = 129.5(D), Expected = 129.75, Std = 4.9600, ChiSquare = 9.5980e-01 1.Y10 CD1 = 130.6(D), Expected = 132.77, Std = 1.1700, ChiSquare = 6.3639e-02 1.Y10 CD2 = 130.6(D), Expected = 132.73, Std = 1.3000, ChiSquare = 1.0133e-01 1.Y10 CE1 = 116.1(D), Expected = 117.93, Std = 1.1900, ChiSquare = 1.2409e-01 1.Y10 CE2 = 116.1(D), Expected = 117.90, Std = 1.1800, ChiSquare = 1.2715e-01 1.Y10 CZ = 154.8(D), Expected = 156.76, Std = 1.9900, ChiSquare = 3.2466e-01 1.Y10 N = 130.0(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.3999e-02 1.S11 C = 169.7(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.2302e-03 1.S11 CA = 54.7(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2134e-02 1.S11 CB = 64.5(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.3623e-01 1.S11 N = 122.2(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.2604e-02 1.K12 C = 171.8(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.5521e-02 1.K12 CA = 53.6(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.2783e-01 1.K12 CB = 34.9(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.3586e-01 1.K12 CG = 23.3(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.5940e-01 1.K12 CD = 27.8(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.8279e-01 1.K12 CE = 40.4(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9206e-02 1.K12 N = 124.0(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.3392e-01 1.K12 NZ = 33.7(D), Expected = 33.81, Std = 2.8100, ChiSquare = 9.6877e-01 1.Y13 C = 172.2(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.0783e-01 1.Y13 CA = 54.6(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.5961e-01 1.Y13 CB = 39.3(D), Expected = 39.32, Std = 2.1600, ChiSquare = 9.9261e-01 1.Y13 CG = 128.4(D), Expected = 129.75, Std = 4.9600, ChiSquare = 7.8549e-01 1.Y13 CD1 = 130.9(D), Expected = 132.77, Std = 1.1700, ChiSquare = 1.0998e-01 1.Y13 CD2 = 130.9(D), Expected = 132.73, Std = 1.3000, ChiSquare = 1.5922e-01 1.Y13 CE1 = 116.0(D), Expected = 117.93, Std = 1.1900, ChiSquare = 1.0484e-01 1.Y13 CE2 = 116.0(D), Expected = 117.90, Std = 1.1800, ChiSquare = 1.0736e-01 1.Y13 CZ = 155.5(D), Expected = 156.76, Std = 1.9900, ChiSquare = 5.2663e-01 1.Y13 N = 125.3(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.5508e-01 1.L14 C = 173.6(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.6874e-02 1.L14 CA = 52.9(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0160e-01 1.L14 CB = 43.4(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.6206e-01 1.L14 CG = 25.9(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.2371e-01 1.L14 CD1 = 23.6(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.8118e-01 1.L14 CD2 = 23.4(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.0220e-01 1.L14 N = 127.7(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.3428e-01 1.D15 C = 171.9(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.0128e-02 1.D15 CA = 51.1(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.6982e-02 1.D15 CB = 41.1(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9198e-01 1.D15 CG = 175.4(D), Expected = 179.17, Std = 1.7900, ChiSquare = 3.5192e-02 1.D15 N = 120.9(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.4836e-01 1.S16 C = 171.9(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1379e-01 1.S16 CA = 55.2(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.9040e-02 1.S16 CB = 64.4(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.8518e-01 1.S16 N = 116.8(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8256e-01 1.R17 C = 173.4(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.3814e-01 1.R17 CA = 53.0(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.0267e-01 1.R17 CB = 32.5(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.2531e-01 1.R17 CG = 25.6(D), Expected = 27.21, Std = 1.2000, ChiSquare = 1.7970e-01 1.R17 CD = 42.1(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.2838e-01 1.R17 CZ = 158.3(D), Expected = 159.97, Std = 2.9500, ChiSquare = 5.7132e-01 1.R17 N = 126.3(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.3503e-01 1.R17 NE = 85.6(D), Expected = 84.63, Std = 1.6800, ChiSquare = 5.6368e-01 1.R17 NH1 = 72.5(D), Expected = 73.82, Std = 4.6200, ChiSquare = 7.7510e-01 1.R17 NH2 = 72.5(D), Expected = 73.26, Std = 3.3200, ChiSquare = 8.1893e-01 1.R18 C = 172.0(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.9824e-02 1.R18 CA = 53.2(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.2224e-01 1.R18 CB = 32.9(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.2929e-01 1.R18 CG = 26.2(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.9997e-01 1.R18 CD = 42.0(D), Expected = 43.16, Std = 0.8800, ChiSquare = 1.8744e-01 1.R18 CZ = 158.3(D), Expected = 159.97, Std = 2.9500, ChiSquare = 5.7132e-01 1.R18 N = 127.5(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.8660e-02 1.R18 NE = 85.6(D), Expected = 84.63, Std = 1.6800, ChiSquare = 5.6368e-01 1.R18 NH1 = 72.5(D), Expected = 73.82, Std = 4.6200, ChiSquare = 7.7510e-01 1.R18 NH2 = 72.5(D), Expected = 73.26, Std = 3.3200, ChiSquare = 8.1893e-01 1.A19 C = 174.1(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.7466e-02 1.A19 CA = 49.2(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6602e-02 1.A19 CB = 19.9(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.2673e-01 1.A19 N = 128.9(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.0922e-01 1.Q20 C = 171.3(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.0192e-02 1.Q20 CA = 53.0(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.5271e-02 1.Q20 CB = 30.3(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.4193e-01 1.Q20 CG = 32.0(D), Expected = 33.76, Std = 1.1100, ChiSquare = 1.1283e-01 1.Q20 CD = 178.9(D), Expected = 179.69, Std = 1.2900, ChiSquare = 5.4027e-01 1.Q20 N = 120.8(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0044e-01 1.Q20 NE2 = 112.4(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.5798e-01 1.D21 C = 171.6(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.0907e-03 1.D21 CA = 50.7(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.9354e-02 1.D21 CB = 40.0(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.8699e-01 1.D21 CG = 174.2(D), Expected = 179.17, Std = 1.7900, ChiSquare = 5.4941e-03 1.D21 N = 124.5(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.1857e-01 1.F22 C = 172.9(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.0539e-01 1.F22 CA = 50.4(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.8051e-03 1.F22 CB = 41.4(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.9990e-01 1.F22 CG = 137.1(D), Expected = 138.41, Std = 2.0400, ChiSquare = 5.2077e-01 1.F22 CD1 = 130.4(D), Expected = 131.58, Std = 1.1800, ChiSquare = 3.1731e-01 1.F22 CD2 = 130.4(D), Expected = 131.63, Std = 1.1200, ChiSquare = 2.7211e-01 1.F22 CE1 = 129.0(D), Expected = 130.71, Std = 1.3000, ChiSquare = 1.8838e-01 1.F22 CE2 = 129.0(D), Expected = 130.76, Std = 1.1300, ChiSquare = 1.1935e-01 1.F22 CZ = 127.8(D), Expected = 129.21, Std = 1.4300, ChiSquare = 3.2413e-01 1.F22 N = 130.2(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.9673e-02 1.V23 C = 170.8(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.1186e-02 1.V23 CA = 58.2(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3361e-01 1.V23 CB = 34.0(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.7802e-01 1.V23 CG1 = 20.4(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.2286e-01 1.V23 CG2 = 19.0(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.4742e-01 1.V23 N = 128.9(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.7404e-02 1.Q24 C = 171.1(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.5447e-03 1.Q24 CA = 52.6(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.3576e-02 1.Q24 CB = 31.8(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.5155e-01 1.Q24 CG = 33.7(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.5689e-01 1.Q24 CD = 178.4(D), Expected = 179.69, Std = 1.2900, ChiSquare = 3.1731e-01 1.Q24 N = 125.1(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.4783e-01 1.Q24 NE2 = 108.3(D), Expected = 111.87, Std = 1.7200, ChiSquare = 3.7933e-02 1.W25 C = 170.9(D), Expected = 176.12, Std = 2.0100, ChiSquare = 9.4038e-03 1.W25 CA = 52.7(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.4545e-02 1.W25 CB = 31.5(D), Expected = 30.01, Std = 2.0100, ChiSquare = 4.5852e-01 1.W25 CG = 109.2(D), Expected = 110.59, Std = 1.8800, ChiSquare = 4.5969e-01 1.W25 CD1 = 122.8(D), Expected = 126.51, Std = 1.8300, ChiSquare = 4.2629e-02 1.W25 CD2 = 130.6(D), Expected = 127.57, Std = 1.5500, ChiSquare = 5.0602e-02 1.W25 CE2 = 136.0(D), Expected = 138.31, Std = 6.9800, ChiSquare = 7.4069e-01 1.W25 CE3 = 117.7(D), Expected = 120.43, Std = 1.7900, ChiSquare = 1.2722e-01 1.W25 CZ2 = 111.0(D), Expected = 114.26, Std = 1.1200, ChiSquare = 3.6060e-03 1.W25 CZ3 = 119.4(D), Expected = 121.35, Std = 1.5300, ChiSquare = 2.0248e-01 1.W25 CH2 = 121.7(D), Expected = 123.86, Std = 1.4200, ChiSquare = 1.2823e-01 1.W25 N = 122.0(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.3898e-01 1.W25 NE1 = 129.4(D), Expected = 129.32, Std = 2.1100, ChiSquare = 9.6976e-01 1.L26 C = 174.2(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.5881e-01 1.L26 CA = 52.0(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.9219e-02 1.L26 CB = 41.7(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4558e-01 1.L26 CG = 26.2(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.9800e-01 1.L26 CD1 = 23.9(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.0605e-01 1.L26 CD2 = 21.3(D), Expected = 24.05, Std = 1.7000, ChiSquare = 1.0574e-01 1.L26 N = 118.3(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6134e-01 1.M27 C = 172.8(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.0583e-01 1.M27 CA = 53.2(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.9192e-01 1.M27 CB = 34.2(D), Expected = 32.99, Std = 2.2400, ChiSquare = 5.8907e-01 1.M27 CG = 30.7(D), Expected = 32.01, Std = 1.2400, ChiSquare = 2.9076e-01 1.M27 CE = 14.8(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.5080e-01 1.M27 N = 121.4(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.1366e-01 1.N28 C = 172.3(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.7072e-02 1.N28 CA = 51.0(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7667e-01 1.N28 CB = 39.8(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.1131e-01 1.N28 CG = 175.1(D), Expected = 176.76, Std = 1.3800, ChiSquare = 2.2902e-01 1.N28 N = 116.4(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.3014e-01 1.N28 ND2 = 113.6(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.0308e-01 1.T29 C = 176.7(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.1972e-01 1.T29 CA = 60.1(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.1305e-01 1.T29 CB = 68.5(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.5049e-01 1.T29 CG2 = 20.9(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.5815e-01 1.T29 N = 114.7(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.7952e-01