Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.135(D) CA :: 58.619(D) CB :: 63.697(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.270(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 :: 118.379(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.24 K 0.13 F 0.11 N 0.09 Y 0.08 HN Overlap>> 1.Q12 1.Q12 C Shift Assignments>> C :: 175.904(D) CA :: 54.702(D) CB :: 41.174(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 :: 8.113(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 :: 121.902(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Y5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.37 F 0.33 I 0.15 D 0.04 L 0.03 E 0.02 N 0.02 HN Overlap>> 1.V28 1.V28 C Shift Assignments>> C :: 176.584 CA :: 57.985 CB :: 38.843 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.952 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 :: 120.270 Ave N Shift Values>> N :: 120.52(4.2) 1.T6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.681(D) CA :: 61.860(D) CB :: 70.198(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.222(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.800(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.28 H 0.24 Q 0.22 K 0.17 I 0.04 V 0.02 C Shift Assignments>> C :: 177.004(D) CA :: 57.859(D) CB :: 29.938(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 :: 8.470(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 :: 122.966(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 C Shift Assignments>> C :: 178.888(D) CA :: 53.753(D) CB :: 18.987(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.257(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.264(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.29 H 0.26 Q 0.22 K 0.15 I 0.03 V 0.02 HN Overlap>> 1.H35 1.H35 C Shift Assignments>> C :: 177.307(D) CA :: 57.698(D) CB :: 30.157(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 :: 8.176(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 :: 119.108(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.34 I 0.23 L 0.02 D 0.02 C Shift Assignments>> C :: 176.208(D) CA :: 59.124(D) CB :: 39.362(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 :: 8.219(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 :: 121.017(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.97 I 0.01 C Shift Assignments>> C :: 176.687(D) CA :: 63.935(D) CB :: 32.456(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 :: 7.948(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.947(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.25 Q 0.25 E 0.2 H 0.2 I 0.04 L 0.03 HN Overlap>> 1.D4 1.D4 C Shift Assignments>> C :: 176.586(D) CA :: 56.938(D) CB :: 28.917(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 :: 8.036(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.917(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 K 0.27 D 0.16 F 0.14 Y 0.1 N 0.01 C Shift Assignments>> C :: 177.943(D) CA :: 56.275(D) CB :: 42.072(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.064(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.025(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.27 D 0.18 F 0.14 Y 0.1 N 0.01 C Shift Assignments>> C :: 177.971(D) CA :: 56.114(D) CB :: 41.946(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.044(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.370(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 Q 0.27 H 0.16 E 0.09 V 0.06 HN Overlap>> 1.I17 1.I17 C Shift Assignments>> C :: 177.350(D) CA :: 57.131(D) CB :: 32.869(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 :: 8.017(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.825(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.27 H 0.25 Q 0.23 K 0.17 I 0.02 V 0.01 HN Overlap>> 1.K19 1.K19 C Shift Assignments>> C :: 177.289(D) CA :: 57.261(D) CB :: 29.969(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 :: 8.215(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.505(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.65 Y 0.17 F 0.15 HN Overlap>> 1.K15 1.K15 C Shift Assignments>> C :: 176.864(D) CA :: 62.107(D) CB :: 38.634(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.056(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.855(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.28 H 0.27 Q 0.24 K 0.15 I 0.02 V 0.01 C Shift Assignments>> C :: 176.727 CA :: 57.088 CB :: 30.114 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 :: 8.334 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.162 Ave N Shift Values>> N :: 120.67(3.48) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 Q 0.32 H 0.15 E 0.07 V 0.05 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 176.781(D) CA :: 56.845(D) CB :: 33.075(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 :: 8.122(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.511(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.28 E 0.28 Q 0.24 K 0.15 I 0.02 V 0.01 C Shift Assignments>> C :: 176.374(D) CA :: 56.889(D) CB :: 30.190(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 :: 8.315(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.861(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.52 D 0.2 Y 0.09 F 0.09 L 0.06 C Shift Assignments>> C :: 175.148(D) CA :: 53.510(D) CB :: 38.875(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.419(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.700(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.88 K 0.04 H 0.01 Q 0.01 E 0.01 I 0.01 C Shift Assignments>> C :: 175.790(D) CA :: 62.281(D) CB :: 32.788(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 :: 8.021(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.541(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.99 C Shift Assignments>> C :: 177.406(D) CA :: 52.503(D) CB :: 19.303(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.339(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.703(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 HN Overlap>> 1.I39 1.I39 C Shift Assignments>> C :: 177.955(D) CA :: 52.629(D) CB :: 19.300(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.296(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.951(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.528(D) CA :: 61.557(D) CB :: 69.835(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.068(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.680(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.24 K 0.13 F 0.12 Y 0.09 N 0.08 C Shift Assignments>> C :: 176.064(D) CA :: 54.858(D) CB :: 41.169(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 :: 8.319(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.095(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.24 K 0.12 F 0.12 Y 0.09 N 0.09 C Shift Assignments>> C :: 176.434(D) CA :: 54.820(D) CB :: 41.116(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 :: 8.280(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.543(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.93 K 0.02 I 0.01 H 0.01 HN Overlap>> 1.Y5 1.Y5 C Shift Assignments>> C :: 176.278(D) CA :: 62.875(D) CB :: 32.486(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 :: 8.003(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.188(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 K 0.24 D 0.2 F 0.11 Y 0.08 N 0.01 C Shift Assignments>> C :: 177.304(D) CA :: 55.686(D) CB :: 42.282(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.228(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.971(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.23 F 0.13 K 0.11 Y 0.1 N 0.08 C Shift Assignments>> C :: 176.798(D) CA :: 55.038(D) CB :: 40.999(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 :: 8.229(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 :: 121.142(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.93 K 0.02 I 0.01 H 0.01 C Shift Assignments>> C :: 176.526(D) CA :: 62.952(D) CB :: 32.489(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 :: 7.882(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.740(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 K 0.25 D 0.21 F 0.12 Y 0.08 N 0.02 C Shift Assignments>> C :: 177.641(D) CA :: 55.699(D) CB :: 41.964(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.217(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.168(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 K 0.26 D 0.19 F 0.12 Y 0.08 N 0.01 C Shift Assignments>> C :: 177.701(D) CA :: 55.887(D) CB :: 42.133(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.069(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.134(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.28 H 0.27 Q 0.23 K 0.15 I 0.02 V 0.01 C Shift Assignments>> C :: 176.453(D) CA :: 57.249(D) CB :: 30.154(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 :: 8.180(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.401(D) Ave N Shift Values>> N :: 120.67(3.48) 1.H35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.3 E 0.27 Q 0.22 K 0.16 V 0.02 I 0.01 HN Overlap>> 1.E9 1.E9 C Shift Assignments>> C :: 175.220(D) CA :: 56.604(D) CB :: 30.750(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.080(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.074(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.35 Y 0.35 I 0.16 L 0.05 D 0.04 K 0.01 C Shift Assignments>> C :: 175.924 CA :: 58.576 CB :: 39.817 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 :: 8.033 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.429 Ave N Shift Values>> N :: 120.45(4.18) 1.V37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.89 K 0.04 H 0.01 Q 0.01 I 0.01 E 0.01 C Shift Assignments>> C :: 175.360(D) CA :: 62.323(D) CB :: 32.833(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 :: 7.941(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 :: 122.329(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.38 Q 0.33 H 0.15 E 0.07 V 0.03 C Shift Assignments>> C :: 176.224(D) CA :: 56.278(D) CB :: 33.076(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 :: 8.248(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 :: 125.722(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 Y 0.23 F 0.2 HN Overlap>> 1.A24 1.A24 C Shift Assignments>> C :: 175.856(D) CA :: 61.343(D) CB :: 38.647(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.297(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.885(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 179.114(D) CA :: 63.176(D) CB :: 70.677(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.754(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 123.498(D) Ave N Shift Values>> N :: 115.42(4.75) ########################################################################### Overall Results: #Consistent: 5 #Clerical: 35 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 38 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 40 #Suspicious: 0 C Shift Results: #Consistent: 9 #Duplicate: 105 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 3 #Duplicate: 35 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 3 #Duplicate: 35 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S3 C = 174.135(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.7796e-01 1.S3 CA = 58.619(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6109e-01 1.S3 CB = 63.697(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.4452e-01 1.S3 H = 8.270(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.8648e-01 1.S3 N = 118.379(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.5097e-01 1.D4 C = 175.904(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7685e-01 1.D4 CA = 54.702(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.9528e-01 1.D4 CB = 41.174(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5599e-01 1.D4 H = 8.113(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.3412e-01 1.D4 N = 121.902(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.4567e-01 1.T6 C = 174.681(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3615e-01 1.T6 CA = 61.860(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.8945e-01 1.T6 CB = 70.198(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.7402e-01 1.T6 H = 8.222(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7684e-01 1.T6 N = 115.800(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.3624e-01 1.E7 C = 177.004(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.4521e-01 1.E7 CA = 57.859(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.9649e-01 1.E7 CB = 29.938(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.6661e-01 1.E7 H = 8.470(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.1243e-01 1.E7 N = 122.966(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.0940e-01 1.A8 C = 178.888(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.8991e-01 1.A8 CA = 53.753(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5687e-01 1.A8 CB = 18.987(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.8997e-01 1.A8 H = 8.257(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.2432e-01 1.A8 N = 123.264(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9234e-01 1.E9 C = 177.307(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2268e-01 1.E9 CA = 57.698(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.5648e-01 1.E9 CB = 30.157(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3189e-01 1.E9 H = 8.176(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.9408e-01 1.E9 N = 119.108(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5354e-01 1.F10 C = 176.208(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.9212e-01 1.F10 CA = 59.124(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.8458e-01 1.F10 CB = 39.362(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.6381e-01 1.F10 H = 8.219(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.4474e-01 1.F10 N = 121.017(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.9210e-01 1.V11 C = 176.687(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.7440e-01 1.V11 CA = 63.935(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.1339e-01 1.V11 CB = 32.456(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7834e-01 1.V11 H = 7.948(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0974e-01 1.V11 N = 120.947(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6609e-01 1.Q12 C = 176.586(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.8744e-01 1.Q12 CA = 56.938(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.6347e-01 1.Q12 CB = 28.917(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.8076e-01 1.Q12 H = 8.036(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.5514e-01 1.Q12 N = 121.917(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.7340e-01 1.L13 C = 177.943(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3029e-01 1.L13 CA = 56.275(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.5845e-01 1.L13 CB = 42.072(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.9926e-01 1.L13 H = 8.064(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.9843e-01 1.L13 N = 123.025(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.6516e-01 1.L14 C = 177.971(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.2028e-01 1.L14 CA = 56.114(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.1660e-01 1.L14 CB = 41.946(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4648e-01 1.L14 H = 8.044(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.7476e-01 1.L14 N = 121.370(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0002e-01 1.K15 C = 177.350(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.2259e-01 1.K15 CA = 57.131(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.3443e-01 1.K15 CB = 32.869(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6460e-01 1.K15 H = 8.017(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7309e-01 1.K15 N = 120.825(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.5241e-01 1.E16 C = 177.289(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2987e-01 1.E16 CA = 57.261(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.7748e-01 1.E16 CB = 29.969(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8098e-01 1.E16 H = 8.215(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.4546e-01 1.E16 N = 121.505(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.1037e-01 1.I17 C = 176.864(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.9741e-01 1.I17 CA = 62.107(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.5288e-01 1.I17 CB = 38.634(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9842e-01 1.I17 H = 8.056(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.4184e-01 1.I17 N = 120.855(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.8759e-01 1.K19 C = 176.781(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.4380e-01 1.K19 CA = 56.845(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6193e-01 1.K19 CB = 33.075(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7279e-01 1.K19 H = 8.122(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.0977e-01 1.K19 N = 121.511(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.0268e-01 1.E20 C = 176.374(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.9922e-01 1.E20 CA = 56.889(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.3662e-01 1.E20 CB = 30.190(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1665e-01 1.E20 H = 8.315(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.7972e-01 1.E20 N = 120.861(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.5623e-01 1.N21 C = 175.148(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4566e-01 1.N21 CA = 53.510(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.8727e-01 1.N21 CB = 38.875(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.1283e-01 1.N21 H = 8.419(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.0021e-01 1.N21 N = 119.700(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.4847e-01 1.V22 C = 175.790(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.2871e-01 1.V22 CA = 62.281(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4175e-01 1.V22 CB = 32.788(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7415e-01 1.V22 H = 8.021(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.8806e-01 1.V22 N = 120.541(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.9503e-01 1.A23 C = 177.406(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.7540e-01 1.A23 CA = 52.503(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.4767e-01 1.A23 CB = 19.303(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7280e-01 1.A23 H = 8.339(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1680e-01 1.A23 N = 127.703(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.0639e-01 1.A24 C = 177.955(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.1960e-01 1.A24 CA = 52.629(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.9634e-01 1.A24 CB = 19.300(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7409e-01 1.A24 H = 8.296(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.7288e-01 1.A24 N = 123.951(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3861e-01 1.T25 C = 174.528(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.9456e-01 1.T25 CA = 61.557(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.9796e-01 1.T25 CB = 69.835(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.4864e-01 1.T25 H = 8.068(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.8146e-01 1.T25 N = 112.680(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.6405e-01 1.D26 C = 176.064(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.4774e-01 1.D26 CA = 54.858(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.3404e-01 1.D26 CB = 41.169(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5841e-01 1.D26 H = 8.319(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8762e-01 1.D26 N = 122.095(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.0814e-01 1.D27 C = 176.434(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.8450e-01 1.D27 CA = 54.820(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4894e-01 1.D27 CB = 41.116(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.8417e-01 1.D27 H = 8.280(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5875e-01 1.D27 N = 120.543(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7789e-01 1.V28 C = 176.278(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.2911e-01 1.V28 CA = 62.875(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9292e-01 1.V28 CB = 32.486(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.9157e-01 1.V28 H = 8.003(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6839e-01 1.V28 N = 120.188(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3391e-01 1.L29 C = 177.304(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7400e-01 1.L29 CA = 55.686(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7528e-01 1.L29 CB = 42.282(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8812e-01 1.L29 H = 8.228(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9754e-01 1.L29 N = 124.971(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2505e-01 1.D30 C = 176.798(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.2009e-01 1.D30 CA = 55.038(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.6389e-01 1.D30 CB = 40.999(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.4144e-01 1.D30 H = 8.229(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.8893e-01 1.D30 N = 121.142(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.9858e-01 1.V31 C = 176.526(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.3347e-01 1.V31 CA = 62.952(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7167e-01 1.V31 CB = 32.489(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.9290e-01 1.V31 H = 7.882(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.4255e-01 1.V31 N = 119.740(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5780e-01 1.L32 C = 177.641(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4232e-01 1.L32 CA = 55.699(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.7041e-01 1.L32 CB = 41.964(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.5398e-01 1.L32 H = 8.217(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8404e-01 1.L32 N = 124.168(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5399e-01 1.L33 C = 177.701(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.1953e-01 1.L33 CA = 55.887(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0025e-01 1.L33 CB = 42.133(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.2499e-01 1.L33 H = 8.069(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0437e-01 1.L33 N = 122.134(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4399e-01 1.E34 C = 176.453(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.3067e-01 1.E34 CA = 57.249(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.7290e-01 1.E34 CB = 30.154(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3328e-01 1.E34 H = 8.180(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.9931e-01 1.E34 N = 120.401(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3839e-01 1.H35 C = 175.220(D), Expected = 175.25, Std = 1.9700, ChiSquare = 9.8785e-01 1.H35 CA = 56.604(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.7099e-01 1.H35 CB = 30.750(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.0539e-01 1.H35 H = 8.080(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.1398e-01 1.H35 N = 119.074(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.7761e-01 1.V37 C = 175.360(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.9116e-01 1.V37 CA = 62.323(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5344e-01 1.V37 CB = 32.833(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5411e-01 1.V37 H = 7.941(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0244e-01 1.V37 N = 122.329(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.9340e-01 1.K38 C = 176.224(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.3523e-01 1.K38 CA = 56.278(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6002e-01 1.K38 CB = 33.076(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7235e-01 1.K38 H = 8.248(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2299e-01 1.K38 N = 125.722(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.1525e-01 1.I39 C = 175.856(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.9751e-01 1.I39 CA = 61.343(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.2064e-01 1.I39 CB = 38.647(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9329e-01 1.I39 H = 8.297(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8006e-01 1.I39 N = 123.885(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.7099e-01 1.T40 C = 179.114(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3533e-03 1.T40 CA = 63.176(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.1204e-01 1.T40 CB = 70.677(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.6125e-01 1.T40 H = 7.754(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.3312e-01 1.T40 N = 123.498(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.9012e-02