Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 56.964 CB :: 63.022(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.283(D) HB2 :: 4.028(D) HB3 :: 3.876(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.88 C 0.07 R 0.04 C Shift Assignments>> CB :: 32.727(D) CG :: 27.541(D) CD :: 50.639(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.751(D) HB2 :: 2.203(D) HB3 :: 1.810(D) HG2 :: 1.962(D) HG3 :: 1.962(D) HD2 :: 3.832(D) HD3 :: 3.740(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.68 G 0.31 C Shift Assignments>> CB :: 33.350(D) CG :: 27.461(D) CD :: 43.691(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 :: 8.257(D) HA :: 4.770(D) HB2 :: 1.822(D) HB3 :: 1.883(D) HG2 :: 1.664 HG3 :: 1.689(D) HD2 :: 3.244(D) HD3 :: 3.244(D) HE :: 7.061 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>> NE :: 88.236 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.V4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.59 V 0.4 C Shift Assignments>> CA :: 60.610 CB :: 35.931(D) CG1 :: 21.333(D) CG2 :: 21.301(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.387(D) HA :: 5.351(D) HB :: 2.206(D) HG11 :: 0.981(D) HG12 :: 0.981(D) HG13 :: 0.981(D) HG21 :: 1.088(D) HG22 :: 1.088(D) HG23 :: 1.088(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) 1.C5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.87 G 0.12 HN Overlap>> 1.Y15 1.Y15 C Shift Assignments>> CA :: 55.897 CB :: 49.472(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.191(D) HA :: 5.876(D) HB2 :: 2.905(D) HB3 :: 2.835(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.060 Ave N Shift Values>> N :: 120.17(4.64) 1.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.63 I 0.31 G 0.05 C Shift Assignments>> CA :: 59.565 CB :: 42.822(D) CG1 :: 28.455(D) CG2 :: 17.172(D) CD1 :: 14.298(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.197(D) HA :: 5.245(D) HB :: 1.820(D) HG12 :: 1.212(D) HG13 :: 1.867(D) HG21 :: 1.085(D) HG22 :: 1.085(D) HG23 :: 1.085(D) HD11 :: 0.930(D) HD12 :: 0.930(D) HD13 :: 0.930(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.726 Ave N Shift Values>> N :: 121.46(4.28) 1.R7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.79 R 0.2 C Shift Assignments>> CB :: 34.738(D) CG :: 27.723(D) CD :: 44.148(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 :: 8.912(D) HA :: 5.587(D) HB2 :: 1.600 HB3 :: 1.516(D) HG2 :: 1.438(D) HG3 :: 1.482(D) HD2 :: 3.044(D) HD3 :: 3.044(D) HE :: 6.941 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 :: 125.541 NE :: 88.417 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.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CB :: 35.232(D) CG1 :: 21.370(D) CG2 :: 21.951(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.195(D) HA :: 5.330(D) HB :: 2.060(D) HG11 :: 0.975(D) HG12 :: 0.975(D) HG13 :: 0.975(D) HG21 :: 1.069(D) HG22 :: 1.069(D) HG23 :: 1.069(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.889 Ave N Shift Values>> N :: 121.14(4.54) 1.C9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.76 G 0.23 C Shift Assignments>> CA :: 55.578 CB :: 49.127(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.100(D) HA :: 5.802(D) HB2 :: 3.116(D) HB3 :: 2.760(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.103 Ave N Shift Values>> N :: 120.17(4.64) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.85 G 0.14 C Shift Assignments>> CB :: 33.287(D) CG :: 27.491(D) CD :: 43.124 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.024(D) HA :: 4.518(D) HB2 :: 1.846(D) HB3 :: 1.696(D) HG2 :: 1.653(D) HG3 :: 1.542(D) HD2 :: 3.133 HD3 :: 3.133 HE :: 7.719 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.972 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.N11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> I 0.3 N 0.26 Y 0.21 C 0.21 C Shift Assignments>> CB :: 37.534(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.543(D) HA :: 4.380(D) HB2 :: 3.124(D) HB3 :: 2.799(D) HD21 :: 7.609 HD22 :: 6.858 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> ND2 :: 112.351 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.95 C 0.03 C Shift Assignments>> CA :: 45.566(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.593(D) HA2 :: 4.153(D) HA3 :: 3.594(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.109 Ave N Shift Values>> N :: 109.67(3.87) 1.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> CA :: 61.655 CB :: 33.882(D) CG1 :: 20.878(D) CG2 :: 21.357(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.726(D) HA :: 4.202(D) HB :: 2.056(D) HG11 :: 0.908(D) HG12 :: 0.908(D) HG13 :: 0.908(D) HG21 :: 0.781(D) HG22 :: 0.781(D) HG23 :: 0.781(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.169 Ave N Shift Values>> N :: 121.14(4.54) 1.C14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.56 C 0.42 C Shift Assignments>> CA :: 55.208 CB :: 48.315(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.291(D) HA :: 5.703(D) HB2 :: 2.504(D) HB3 :: 2.892(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.762 Ave N Shift Values>> N :: 120.17(4.64) 1.Y15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Y 0.98 G 0.01 HN Overlap>> 1.C5 1.C5 C Shift Assignments>> CB :: 41.794(D) CD1 :: 133.203 CE2 :: 118.076 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.223(D) HA :: 4.744(D) HB2 :: 2.953(D) HB3 :: 2.799(D) HD1 :: 7.063(D) HD2 :: 7.063(D) HE1 :: 6.710(D) HE2 :: 6.710(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 :: 123.161 Ave N Shift Values>> N :: 120.52(4.2) 1.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.49 G 0.35 R 0.14 C Shift Assignments>> CA :: 54.380 CB :: 34.643(D) CG :: 27.725(D) CD :: 44.050(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 :: 8.531(D) HA :: 5.609(D) HB2 :: 1.707(D) HB3 :: 1.497(D) HG2 :: 1.417(D) HG3 :: 1.535(D) HD2 :: 3.012(D) HD3 :: 3.012(D) HE :: 6.864 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 :: 123.785 NE :: 88.372 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.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.63 G 0.36 C Shift Assignments>> CB :: 34.821(D) CG :: 27.278(D) CD :: 43.121(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 :: 8.634(D) HA :: 4.343(D) HB2 :: 1.464(D) HB3 :: 1.266(D) HG2 :: 1.012(D) HG3 :: 1.186(D) HD2 :: 2.982(D) HD3 :: 2.982(D) HE :: 7.322(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 124.612 NE :: 84.979 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.C18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> P 0.88 N 0.07 C 0.01 G 0.01 C Shift Assignments>> CB :: 49.207(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.002(D) HA :: 5.807(D) HB2 :: 2.907(D) HB3 :: 2.907(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.650 Ave N Shift Values>> N :: 120.17(4.64) 1.W19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CB :: 33.848(D) CD1 :: 127.288 CE3 :: 121.110 CZ2 :: 113.733 CZ3 :: 121.367 CH2 :: 123.006 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.716(D) HA :: 4.808(D) HB2 :: 3.048(D) HB3 :: 3.243(D) HD1 :: 7.362(D) HE1 :: 10.344(D) HE3 :: 7.557(D) HZ2 :: 7.260(D) HZ3 :: 6.818(D) HH2 :: 6.878(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.742 NE1 :: 129.935 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.95 C 0.03 C Shift Assignments>> CA :: 45.613(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.598(D) HA2 :: 4.152(D) HA3 :: 3.561(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.018 Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 20 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 20 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 16 #Duplicate: 40 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 10 #Duplicate: 129 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 21 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S1 CB = 63.022(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.9911e-01 1.S1 HA = 4.283(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.2237e-01 1.S1 HB2 = 4.028(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.5385e-01 1.S1 HB3 = 3.876(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.2329e-01 1.P2 CB = 32.727(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.5735e-01 1.P2 CG = 27.541(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.3358e-01 1.P2 CD = 50.639(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.4728e-01 1.P2 HA = 4.751(D), Expected = 4.40, Std = 0.3300, ChiSquare = 2.8749e-01 1.P2 HB2 = 2.203(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.2527e-01 1.P2 HB3 = 1.810(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.9765e-01 1.P2 HG2 = 1.962(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.1778e-01 1.P2 HG3 = 1.962(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.5097e-01 1.P2 HD2 = 3.832(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.0306e-01 1.P2 HD3 = 3.740(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.3888e-01 1.R3 CB = 33.350(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.4759e-01 1.R3 CG = 27.461(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.3432e-01 1.R3 CD = 43.691(D), Expected = 43.16, Std = 0.8800, ChiSquare = 5.4624e-01 1.R3 H = 8.257(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7777e-01 1.R3 HA = 4.770(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.0690e-01 1.R3 HB2 = 1.822(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.0566e-01 1.R3 HB3 = 1.883(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.6045e-01 1.R3 HG3 = 1.689(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.0740e-01 1.R3 HD2 = 3.244(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.0539e-01 1.R3 HD3 = 3.244(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.7968e-01 1.V4 CB = 35.931(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.3733e-02 1.V4 CG1 = 21.333(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.0810e-01 1.V4 CG2 = 21.301(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.7903e-01 1.V4 H = 8.387(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8489e-01 1.V4 HA = 5.351(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.5314e-02 1.V4 HB = 2.206(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.8003e-01 1.V4 HG11 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V4 HG12 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V4 HG13 = 0.981(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.6140e-01 1.V4 HG21 = 1.088(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0368e-01 1.V4 HG22 = 1.088(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0368e-01 1.V4 HG23 = 1.088(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0368e-01 1.C5 CB = 49.472(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.7189e-03 1.C5 H = 9.191(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.3188e-01 1.C5 HA = 5.876(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.7042e-02 1.C5 HB2 = 2.905(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.0052e-01 1.C5 HB3 = 2.835(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.0483e-01 1.I6 CB = 42.822(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.7964e-02 1.I6 CG1 = 28.455(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.5744e-01 1.I6 CG2 = 17.172(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.9237e-01 1.I6 CD1 = 14.298(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.0323e-01 1.I6 H = 9.197(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.7749e-01 1.I6 HA = 5.245(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.7199e-02 1.I6 HB = 1.820(D), Expected = 1.78, Std = 0.2900, ChiSquare = 8.9030e-01 1.I6 HG12 = 1.212(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.6501e-01 1.I6 HG13 = 1.867(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.8694e-02 1.I6 HG21 = 1.085(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4334e-01 1.I6 HG22 = 1.085(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4334e-01 1.I6 HG23 = 1.085(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4334e-01 1.I6 HD11 = 0.930(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.8865e-01 1.I6 HD12 = 0.930(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.8865e-01 1.I6 HD13 = 0.930(D), Expected = 0.68, Std = 0.2900, ChiSquare = 3.8865e-01 1.R7 CB = 34.738(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.7345e-02 1.R7 CG = 27.723(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.6901e-01 1.R7 CD = 44.148(D), Expected = 43.16, Std = 0.8800, ChiSquare = 2.6155e-01 1.R7 H = 8.912(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.7062e-01 1.R7 HA = 5.587(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.1448e-03 1.R7 HB3 = 1.516(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.8352e-01 1.R7 HG2 = 1.438(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.2492e-01 1.R7 HG3 = 1.482(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.4148e-01 1.R7 HD2 = 3.044(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.5150e-01 1.R7 HD3 = 3.044(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.2947e-01 1.V8 CB = 35.232(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.6218e-01 1.V8 CG1 = 21.370(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.2969e-01 1.V8 CG2 = 21.951(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.5780e-01 1.V8 H = 9.195(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.7678e-01 1.V8 HA = 5.330(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.9354e-02 1.V8 HB = 2.060(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.0259e-01 1.V8 HG11 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01 1.V8 HG12 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01 1.V8 HG13 = 0.975(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.7705e-01 1.V8 HG21 = 1.069(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3670e-01 1.V8 HG22 = 1.069(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3670e-01 1.V8 HG23 = 1.069(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.3670e-01 1.C9 CB = 49.127(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.6363e-03 1.C9 H = 9.100(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.8928e-01 1.C9 HA = 5.802(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.7860e-02 1.C9 HB2 = 3.116(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.2293e-01 1.C9 HB3 = 2.760(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.7748e-01 1.R10 CB = 33.287(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.5746e-01 1.R10 CG = 27.491(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.1486e-01 1.R10 H = 9.024(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.9871e-01 1.R10 HA = 4.518(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.3556e-01 1.R10 HB2 = 1.846(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.3569e-01 1.R10 HB3 = 1.696(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.1920e-01 1.R10 HG2 = 1.653(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.5853e-01 1.R10 HG3 = 1.542(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.9450e-01 1.N11 CB = 37.534(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.9396e-01 1.N11 H = 9.543(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.6195e-02 1.N11 HA = 4.380(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.2050e-01 1.N11 HB2 = 3.124(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.1111e-01 1.N11 HB3 = 2.799(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.8196e-01 1.G12 CA = 45.566(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7194e-01 1.G12 H = 8.593(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.8576e-01 1.G12 HA2 = 4.153(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.2089e-01 1.G12 HA3 = 3.594(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.0822e-01 1.V13 CB = 33.882(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.1985e-01 1.V13 CG1 = 20.878(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.5271e-01 1.V13 CG2 = 21.357(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.5042e-01 1.V13 H = 7.726(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.9991e-01 1.V13 HA = 4.202(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.8349e-01 1.V13 HB = 2.056(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.1227e-01 1.V13 HG11 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V13 HG12 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V13 HG13 = 0.908(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V13 HG21 = 0.781(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4590e-01 1.V13 HG22 = 0.781(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4590e-01 1.V13 HG23 = 0.781(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.4590e-01 1.C14 CB = 48.315(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.4607e-03 1.C14 H = 8.291(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.8253e-01 1.C14 HA = 5.703(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.7912e-02 1.C14 HB2 = 2.504(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.0003e-01 1.C14 HB3 = 2.892(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.9653e-01 1.Y15 CB = 41.794(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.5206e-01 1.Y15 H = 9.223(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.1609e-01 1.Y15 HA = 4.744(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.3869e-01 1.Y15 HB2 = 2.953(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.0748e-01 1.Y15 HB3 = 2.799(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.1627e-01 1.Y15 HD1 = 7.063(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.5752e-01 1.Y15 HD2 = 7.063(D), Expected = 6.93, Std = 0.3000, ChiSquare = 6.5752e-01 1.Y15 HE1 = 6.710(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.6532e-01 1.Y15 HE2 = 6.710(D), Expected = 6.71, Std = 0.2300, ChiSquare = 1.0000e+00 1.R16 CB = 34.643(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.1190e-02 1.R16 CG = 27.725(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.6780e-01 1.R16 CD = 44.050(D), Expected = 43.16, Std = 0.8800, ChiSquare = 3.1184e-01 1.R16 H = 8.531(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.3333e-01 1.R16 HA = 5.609(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.4321e-03 1.R16 HB2 = 1.707(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.5853e-01 1.R16 HB3 = 1.497(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.4758e-01 1.R16 HG2 = 1.417(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.7094e-01 1.R16 HG3 = 1.535(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.8624e-01 1.R16 HD2 = 3.012(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.5271e-01 1.R16 HD3 = 3.012(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.3502e-01 1.R17 CB = 34.821(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.4328e-02 1.R17 CG = 27.278(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.5481e-01 1.R17 CD = 43.121(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.6465e-01 1.R17 H = 8.634(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.1834e-01 1.R17 HA = 4.343(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.2552e-01 1.R17 HB2 = 1.464(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.2728e-01 1.R17 HB3 = 1.266(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.7684e-02 1.R17 HG2 = 1.012(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.8766e-02 1.R17 HG3 = 1.186(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.2220e-01 1.R17 HD2 = 2.982(D), Expected = 3.12, Std = 0.2400, ChiSquare = 5.6529e-01 1.R17 HD3 = 2.982(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.4994e-01 1.R17 HE = 7.322(D), Expected = 7.40, Std = 0.6300, ChiSquare = 9.0147e-01 1.C18 CB = 49.207(D), Expected = 32.49, Std = 6.0100, ChiSquare = 5.4103e-03 1.C18 H = 8.002(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.6252e-01 1.C18 HA = 5.807(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.7028e-02 1.C18 HB2 = 2.907(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.0412e-01 1.C18 HB3 = 2.907(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.7052e-01 1.W19 CB = 33.848(D), Expected = 30.01, Std = 2.0100, ChiSquare = 5.6204e-02 1.W19 H = 9.716(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.1065e-02 1.W19 HA = 4.808(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.0916e-01 1.W19 HB2 = 3.048(D), Expected = 3.19, Std = 0.3500, ChiSquare = 6.8495e-01 1.W19 HB3 = 3.243(D), Expected = 3.12, Std = 0.3600, ChiSquare = 7.3260e-01 1.W19 HD1 = 7.362(D), Expected = 7.14, Std = 0.3600, ChiSquare = 5.3745e-01 1.W19 HE1 = 10.344(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.8916e-01 1.W19 HE3 = 7.557(D), Expected = 7.31, Std = 0.4100, ChiSquare = 5.4688e-01 1.W19 HZ2 = 7.260(D), Expected = 7.28, Std = 0.3300, ChiSquare = 9.5167e-01 1.W19 HZ3 = 6.818(D), Expected = 6.86, Std = 0.4000, ChiSquare = 9.1638e-01 1.W19 HH2 = 6.878(D), Expected = 6.98, Std = 0.3900, ChiSquare = 7.9368e-01 1.G20 CA = 45.613(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4440e-01 1.G20 H = 8.598(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.8011e-01 1.G20 HA2 = 4.152(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.2280e-01 1.G20 HA3 = 3.561(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.5955e-01