Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.D2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.39 K 0.17 F 0.13 N 0.1 Y 0.09 C 0.07 R 0.02 C Shift Assignments>> CA :: 54.579(D) CB :: 41.276(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.370(D) HA :: 4.549(D) HB2 :: 2.700(D) HB3 :: 2.633(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 126.72(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.97 C 0.02 C Shift Assignments>> CA :: 53.021(D) CB :: 18.906(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.496(D) HA :: 4.231(D) HB1 :: 1.384(D) HB2 :: 1.384(D) HB3 :: 1.384(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.82(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.44 C 0.36 K 0.1 Q 0.08 C Shift Assignments>> CA :: 56.891(D) CB :: 29.893(D) CG :: 36.145(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.369(D) HA :: 4.143(D) HB2 :: 1.914(D) HB3 :: 1.914(D) HG2 :: 2.186(D) HG3 :: 2.097(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.34(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.65 C 0.34 C Shift Assignments>> CA :: 57.911(D) CB :: 39.269(D) CD1 :: 131.74(D) CD2 :: 131.74(D) CE1 :: 131.318(D) CE2 :: 131.318(D) CZ :: 129.844(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.183(D) HA :: 4.558(D) HB2 :: 3.114(D) HB3 :: 3.069(D) HD1 :: 7.230(D) HD2 :: 7.230(D) HE1 :: 7.331(D) HE2 :: 7.331(D) HZ :: 7.283(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.00(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.5 C 0.37 K 0.07 G 0.04 C Shift Assignments>> CA :: 55.941(D) CB :: 30.726(D) CG :: 27.099(D) CD :: 43.114(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.202(D) HA :: 4.222(D) HB2 :: 1.783(D) HB3 :: 1.694(D) HG2 :: 1.573(D) HG3 :: 1.520(D) HD2 :: 3.147(D) HD3 :: 3.147(D) HE :: 7.386(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.14(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.R7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.5 C 0.38 K 0.06 G 0.04 C Shift Assignments>> CA :: 56.035(D) CB :: 30.604(D) CG :: 27.029(D) CD :: 43.114(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.114(D) HA :: 4.248(D) HB2 :: 1.844(D) HB3 :: 1.768(D) HG2 :: 1.641(D) HG3 :: 1.587(D) HD2 :: 3.148(D) HD3 :: 3.148(D) HE :: 7.278(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.83(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.D8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.41 K 0.13 N 0.13 F 0.12 Y 0.08 C 0.07 R 0.01 C Shift Assignments>> CA :: 54.216(D) CB :: 41.181 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.500(D) HA :: 4.635(D) HB2 :: 2.742(D) HB3 :: 2.697(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.19(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 58.958(D) CB :: 63.528(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.436(D) HA :: 4.377(D) HB2 :: 3.900(D) HB3 :: 3.850(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.37(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 C 0.03 R 0.01 F 0.01 C Shift Assignments>> CA :: 45.253(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.586(D) HA2 :: 3.947(D) HA3 :: 3.895(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.69(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 58.251(D) CB :: 38.750(D) CD1 :: 133.129(D) CD2 :: 133.129(D) CE1 :: 118.018(D) CE2 :: 118.018(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.042(D) HA :: 4.501(D) HB2 :: 3.044(D) HB3 :: 2.972(D) HD1 :: 7.088(D) HD2 :: 7.088(D) HE1 :: 6.799(D) HE2 :: 6.799(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.18(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.46 C 0.37 Q 0.08 K 0.08 C Shift Assignments>> CA :: 56.472(D) CB :: 30.243(D) CG :: 36.145(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.455(D) HA :: 3.994(D) HB2 :: 1.934(D) HB3 :: 1.865(D) HG2 :: 2.210(D) HG3 :: 2.173(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.60 Ave N Shift Values>> N :: 120.67(3.48) 1.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.7 C 0.29 C Shift Assignments>> CA :: 62.726(D) CB :: 32.461(D) CG1 :: 20.69(D) CG2 :: 20.69 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.153(D) HA :: 3.932(D) HB :: 1.950(D) HG11 :: 0.776(D) HG12 :: 0.776(D) HG13 :: 0.776(D) HG21 :: 0.884(D) HG22 :: 0.884(D) HG23 :: 0.884(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.21 Ave N Shift Values>> N :: 121.14(4.54) 1.H14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> H 0.58 C 0.41 C Shift Assignments>> CA :: 55.808(D) CB :: 30.251(D) CD2 :: 119.54 CE1 :: 137.64 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.406(D) HA :: 4.629(D) HB2 :: 3.095(D) HB3 :: 3.036(D) HD2 :: 7.044(D) HE1 :: 8.070(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.23 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> H 0.57 C 0.42 C Shift Assignments>> CA :: 56.055(D) CB :: 30.368(D) CD2 :: 119.54 CE1 :: 137.64 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.348(D) HA :: 4.593(D) HB2 :: 3.123(D) HB3 :: 3.016(D) HD2 :: 7.038(D) HE1 :: 8.018(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.11 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.33 K 0.31 C 0.25 R 0.04 E 0.04 C Shift Assignments>> CA :: 55.729(D) CB :: 29.224(D) CG :: 33.538(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.573(D) HA :: 4.307(D) HB2 :: 2.107(D) HB3 :: 1.987(D) HG2 :: 2.357(D) HG3 :: 2.357(D) HE21 :: 7.648(D) HE22 :: 6.972(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.17 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.49 C 0.4 R 0.09 C Shift Assignments>> CA :: 56.193(D) CB :: 32.953(D) CG :: 24.836(D) CD :: 28.928(D) CE :: 41.772(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.588(D) HA :: 4.262(D) HB2 :: 1.860(D) HB3 :: 1.785(D) HG2 :: 1.486(D) HG3 :: 1.439(D) HD2 :: 1.694(D) HD3 :: 1.694(D) HE2 :: 2.987(D) HE3 :: 2.987(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.71(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.NH218 Overall Status: Residue type NH2 not supported. 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 16 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 16 #Suspicious: 0 C Shift Results: #Consistent: 6 #Duplicate: 50 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 106 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 11 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D2 CA = 54.579(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5639e-01 1.D2 CB = 41.276(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0689e-01 1.D2 H = 8.370(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1761e-01 1.D2 HA = 4.549(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.9805e-01 1.D2 HB2 = 2.700(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.3868e-01 1.D2 HB3 = 2.633(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.2318e-01 1.D2 N = 126.72(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.1583e-01 1.A3 CA = 53.021(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.5208e-01 1.A3 CB = 18.906(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5468e-01 1.A3 H = 8.496(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2178e-01 1.A3 HA = 4.231(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.4745e-01 1.A3 HB1 = 1.384(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A3 HB2 = 1.384(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A3 HB3 = 1.384(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.9596e-01 1.A3 N = 123.82(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.6763e-01 1.E4 CA = 56.891(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.3737e-01 1.E4 CB = 29.893(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4577e-01 1.E4 CG = 36.145(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.7654e-01 1.E4 H = 8.369(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4730e-01 1.E4 HA = 4.143(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.9411e-01 1.E4 HB2 = 1.914(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.1373e-01 1.E4 HB3 = 1.914(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.4107e-01 1.E4 HG2 = 2.186(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.8916e-01 1.E4 HG3 = 2.097(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.8677e-01 1.E4 N = 119.34(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.0232e-01 1.F5 CA = 57.911(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.4757e-01 1.F5 CB = 39.269(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.3011e-01 1.F5 CD1 = 131.74(D), Expected = 131.58, Std = 1.1800, ChiSquare = 8.9214e-01 1.F5 CD2 = 131.74(D), Expected = 131.63, Std = 1.1200, ChiSquare = 9.2176e-01 1.F5 CE1 = 131.318(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.4000e-01 1.F5 CE2 = 131.318(D), Expected = 130.76, Std = 1.1300, ChiSquare = 6.2144e-01 1.F5 CZ = 129.844(D), Expected = 129.21, Std = 1.4300, ChiSquare = 6.5751e-01 1.F5 H = 8.183(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.0581e-01 1.F5 HA = 4.558(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.9948e-01 1.F5 HB2 = 3.114(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.5800e-01 1.F5 HB3 = 3.069(D), Expected = 2.93, Std = 0.4000, ChiSquare = 7.2822e-01 1.F5 HD1 = 7.230(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.8343e-01 1.F5 HD2 = 7.230(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.8343e-01 1.F5 HE1 = 7.331(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.1813e-01 1.F5 HE2 = 7.331(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.3282e-01 1.F5 HZ = 7.283(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.0043e-01 1.F5 N = 121.00(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.9532e-01 1.R6 CA = 55.941(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.1969e-01 1.R6 CB = 30.726(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.8866e-01 1.R6 CG = 27.099(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.2630e-01 1.R6 CD = 43.114(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.5831e-01 1.R6 H = 8.202(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.5033e-01 1.R6 HA = 4.222(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.6535e-01 1.R6 HB2 = 1.783(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.7932e-01 1.R6 HB3 = 1.694(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.1365e-01 1.R6 HG2 = 1.573(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.9113e-01 1.R6 HG3 = 1.520(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.4502e-01 1.R6 HD2 = 3.147(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.1043e-01 1.R6 HD3 = 3.147(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.5655e-01 1.R6 HE = 7.386(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.8227e-01 1.R6 N = 123.14(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.2486e-01 1.R7 CA = 56.035(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.5035e-01 1.R7 CB = 30.604(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5816e-01 1.R7 CG = 27.029(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.8011e-01 1.R7 CD = 43.114(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.5831e-01 1.R7 H = 8.114(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3636e-01 1.R7 HA = 4.248(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.1000e-01 1.R7 HB2 = 1.844(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.4148e-01 1.R7 HB3 = 1.768(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.7721e-01 1.R7 HG2 = 1.641(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.9258e-01 1.R7 HG3 = 1.587(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.7125e-01 1.R7 HD2 = 3.148(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.0712e-01 1.R7 HD3 = 3.148(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.5353e-01 1.R7 HE = 7.278(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.4645e-01 1.R7 N = 122.83(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.8120e-01 1.D8 CA = 54.216(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.1538e-01 1.D8 H = 8.500(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4322e-01 1.D8 HA = 4.635(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.8817e-01 1.D8 HB2 = 2.742(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.3257e-01 1.D8 HB3 = 2.697(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.9487e-01 1.D8 N = 121.19(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8874e-01 1.S9 CA = 58.958(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.0846e-01 1.S9 CB = 63.528(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5418e-01 1.S9 H = 8.436(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.9147e-01 1.S9 HA = 4.377(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.9679e-01 1.S9 HB2 = 3.900(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.3624e-01 1.S9 HB3 = 3.850(D), Expected = 3.85, Std = 0.2700, ChiSquare = 1.0000e+00 1.S9 N = 116.37(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.7960e-01 1.G10 CA = 45.253(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4229e-01 1.G10 H = 8.586(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9369e-01 1.G10 HA2 = 3.947(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.5043e-01 1.G10 HA3 = 3.895(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.8922e-01 1.G10 N = 110.69(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.9211e-01 1.Y11 CA = 58.251(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.6155e-01 1.Y11 CB = 38.750(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.9187e-01 1.Y11 CD1 = 133.129(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.5897e-01 1.Y11 CD2 = 133.129(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.5890e-01 1.Y11 CE1 = 118.018(D), Expected = 117.93, Std = 1.1900, ChiSquare = 9.4105e-01 1.Y11 CE2 = 118.018(D), Expected = 117.90, Std = 1.1800, ChiSquare = 9.2034e-01 1.Y11 H = 8.042(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.0334e-01 1.Y11 HA = 4.501(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.1781e-01 1.Y11 HB2 = 3.044(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.1723e-01 1.Y11 HB3 = 2.972(D), Expected = 2.84, Std = 0.3900, ChiSquare = 7.3502e-01 1.Y11 HD1 = 7.088(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.9842e-01 1.Y11 HD2 = 7.088(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.9842e-01 1.Y11 HE1 = 6.799(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.6688e-01 1.Y11 HE2 = 6.799(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.9879e-01 1.Y11 N = 120.18(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.3548e-01 1.E12 CA = 56.472(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8493e-01 1.E12 CB = 30.243(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.9224e-01 1.E12 CG = 36.145(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.7654e-01 1.E12 H = 8.455(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.3221e-01 1.E12 HA = 3.994(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.3237e-01 1.E12 HB2 = 1.934(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.8216e-01 1.E12 HB3 = 1.865(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.8680e-01 1.E12 HG2 = 2.210(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.7510e-01 1.E12 HG3 = 2.173(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.2634e-01 1.V13 CA = 62.726(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.3424e-01 1.V13 CB = 32.461(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.8054e-01 1.V13 CG1 = 20.69(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.5637e-01 1.V13 H = 8.153(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.3798e-01 1.V13 HA = 3.932(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.5644e-01 1.V13 HB = 1.950(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.2531e-01 1.V13 HG11 = 0.776(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.3547e-01 1.V13 HG12 = 0.776(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.3547e-01 1.V13 HG13 = 0.776(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.3547e-01 1.V13 HG21 = 0.884(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6418e-01 1.V13 HG22 = 0.884(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6418e-01 1.V13 HG23 = 0.884(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.6418e-01 1.H14 CA = 55.808(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.5791e-01 1.H14 CB = 30.251(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.9576e-01 1.H14 H = 8.406(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.0714e-01 1.H14 HA = 4.629(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.6476e-01 1.H14 HB2 = 3.095(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.8892e-01 1.H14 HB3 = 3.036(D), Expected = 3.04, Std = 0.3800, ChiSquare = 9.9160e-01 1.H14 HD2 = 7.044(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.1850e-01 1.H14 HE1 = 8.070(D), Expected = 7.95, Std = 0.4800, ChiSquare = 8.0259e-01 1.H15 CA = 56.055(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.4047e-01 1.H15 CB = 30.368(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.5069e-01 1.H15 H = 8.348(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.7381e-01 1.H15 HA = 4.593(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.6846e-01 1.H15 HB2 = 3.123(D), Expected = 3.10, Std = 0.3600, ChiSquare = 9.4906e-01 1.H15 HB3 = 3.016(D), Expected = 3.04, Std = 0.3800, ChiSquare = 9.4964e-01 1.H15 HD2 = 7.038(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.2958e-01 1.H15 HE1 = 8.018(D), Expected = 7.95, Std = 0.4800, ChiSquare = 8.8734e-01 1.Q16 CA = 55.729(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.9433e-01 1.Q16 CB = 29.224(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.8510e-01 1.Q16 CG = 33.538(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.4148e-01 1.Q16 H = 8.573(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.4964e-01 1.Q16 HA = 4.307(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.3298e-01 1.Q16 HB2 = 2.107(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.1965e-01 1.Q16 HB3 = 1.987(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.0618e-01 1.Q16 HG2 = 2.357(D), Expected = 2.32, Std = 0.2700, ChiSquare = 8.9100e-01 1.Q16 HG3 = 2.357(D), Expected = 2.29, Std = 0.2900, ChiSquare = 8.1729e-01 1.Q16 HE21 = 7.648(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.6458e-01 1.Q16 HE22 = 6.972(D), Expected = 7.02, Std = 0.4400, ChiSquare = 9.1313e-01 1.K17 CA = 56.193(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.3078e-01 1.K17 CB = 32.953(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.2704e-01 1.K17 CG = 24.836(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.6189e-01 1.K17 CD = 28.928(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.7636e-01 1.K17 CE = 41.772(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.8558e-01 1.K17 H = 8.588(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.0712e-01 1.K17 HA = 4.262(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8549e-01 1.K17 HB2 = 1.860(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.4897e-01 1.K17 HB3 = 1.785(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.6763e-01 1.K17 HG2 = 1.486(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.5549e-01 1.K17 HG3 = 1.439(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.5059e-01 1.K17 HD2 = 1.694(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.0260e-01 1.K17 HD3 = 1.694(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.6918e-01 1.K17 HE2 = 2.987(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.2436e-01 1.K17 HE3 = 2.987(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.0024e-01 1.K17 N = 123.71(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.8046e-01